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Unitherm for Windows (version 4.5)

Contents


Unitherm for Windows compared to Unitherm for DOS 2

General comments 2
Limitations of Unitherm for Windows compared to Unitherm for DOS 2
Changes in Unitherm interface 2
New functionality of Unitherm for Windows 2

Specific features of Unitherm for Windows 3

Localization 3
Graphical user interface of Unitherm for Windows 4
The main window 4
Controlling the program using keyboard and mouse 5

Working with Unitherm for Windows 7

Versions of the program and data bases 7
Database Menu 7
Contents Menu 10
Items Menu 13
Reaction Menu 17
Tables Menu 19
Options Menu 19



Unitherm for Windows compared to Unitherm for DOS





General comments

The program Unitherm for Windows is an analogue of Unitherm for DOS.
Unitherm for Windows supports almost all the features offered by its DOS
prototype. In developing this program we strived to preserve compatibility
of the two program versions in terms of the data files and their formats,
as well as the program user interface. This should ease your upgrading from
the DOS version of the program. The main points you should remember when
migrating to the Windows version are as follows:
. In terms of the database formats, Unitherm for Windows is completely
compatible with previous DOS versions. You can use all your data compiled
over the years of working with HCh without any limitations.
. You can control the Windows version of Unitherm in the same way as its
DOS version. In other words, you can use the same Function keys as in the
DOS version, though this results in incomplete adherence to the Windows
standards. For example, in some cases, the functions of the F10 key or
the ALT+ F4 combination may be unexpected for a user who started to work
with Unitherm only under Windows.




Limitations of Unitherm for Windows compared to Unitherm for DOS

At present, the Windows version of Unitherm does not support custom (i.e.,
developed by a user) procedures for calculation of thermodynamic functions.


Changes in Unitherm interface

1. Compared to the DOS version, the new version of Unitherm is controlled
via the menu system. Nevertheless, you can keep using the function and
other shortcut keys for calling the Unitherm functions, as all the key
combinations used in the DOS version are utilized as "hot keys" to access
the menu functions.
2. The command-line options of Unitherm have been abandoned. All the
functionality previously offered by these options is now implemented via
the program menu and can be accessed without the necessity to restart
Unitherm.
3. Newly created databases and associated copies (including archive copies)
are now saved into another (not the current) folder. This allows you to
avoid renaming files during copying and fallback recovery of your
database.
4. You can launch Unitherm from the Windows Start menu, using the command
Run, or with a shortcut placed on your Desktop or in any other location.
In any case, the startup folder is always the folder containing the
Unitherm program.
5. The path to the current database is automatically saved by the program
in the ut.ini file in the startup folder. On your next Unitherm launch,
your last working database will be loaded as current. Changing databases
is now achieved during the Unitherm working session using the Open
command from the Database menu.
Note: You cannot simultaneously launch more than one instance of Unitherm.




New functionality of Unitherm for Windows

1. Extended options for filtering the database content (the Subset mode).
Now, in the main Unitherm window, you can display database components
selected with a customized filter specified via the Contents menu. The
selection can be completed using different combinations of chemical
elements (in the DOS version you could specify only one element), and/or
types of the database components (aqueous species, solids, non-aqueous
liquids, and gases).
2. New options optimizing work with chemical reactions. For example, you
can re-order the reactions from the reaction list (the maximal number of
the reactions in the list is 255). Now you can write redox half-reactions
using electron ("e-") as a valid reactant without entering it in the
database as a separate entity. As an option, the program can check
whether your chemical reaction is algebraically balanced.
3. Multi-windows mode for viewing database components (e.g., to compare
component parameters), and for editing (e.g., to copy parameters from one
component into another). Multiple tables with the calculated
thermodynamic properties can also remain simultaneously open if required
(the maximal number of simultaneously open tables is 10).





Specific features of Unitherm for Windows





Localization

The HCh package, including the Unitherm program, is not "international
software". There are no provisions for language customization of the
graphical interface and data formats. The language of the GUI is English.
It was assumed by the developer that English would be used for recording
the rest of the necessary textual information as well, as the English
alphabet (ASCII) is present in most locales. However, the programs of the
package can run on localized computers if the local language uses recording
from the left to the right and is coded by one byte per symbol.
If you are a user of a localized computer, you might want to enter
information into the database and other program files in your own language.
However, this is advisable only if you are sure that you will not exchange
your data with owners of computers with other localizations. In the latter
case, maintain your database(s) in English. This restriction stems from the
fact that the files of the HCh package do not store information about the
language in use, text encoding (beyond ASCII), and other details of your
localization.
The only exception from the above rule is literature references to the data
sources, as they do not interfere with the work of the program. The
Unitherm program just displays them on the screen if necessary. To enable
the display of the literature references in non-English languages, there is
an optional Character Set in the menu Options.
The users of localized computers who want to use the language of the
localization should also remember that to ensure compatibility with the DOS
versions of the package, the programs keep all the text data of the disk
files in the OEM coding. Thus, if you want to prepare a text file for one
of HCh programs in the language of your locale using an external editor,
the best way to do it is under DOS.
The HCh package does not support local number formats either. In
particular, the separator in decimal numbers is always a point. This might
result in inconveniences in exporting the results into Microsoft Excel if
the latter program is localized to use another separator symbol, for
example, a comma.


Graphical user interface of Unitherm for Windows



The main window

During the whole working session with Unitherm, you are displayed with the
main program window that contains the Menu bar, the List of contents of the
available database (or its subset), and the Status bar.
Unitherm has the following menus.
|Menu |Scope |
|Database |Commands relevant to the database as a whole (opening, |
| |copying, etc). |
|Contents |Commands for database filtering. |
|Items |Commands for working with the chosen database component (data|
| |entry, editing, etc). |
|Reaction |Commands for working with the chosen reaction or for creating|
| |the reaction list. |
|Tables |Commands for working with tables of thermodynamic functions. |
|Options |Commands for setting various Unitherm modes. |

The access to the menu items is conventional (i.e., using the mouse or
keyboard). To use the keyboard, press the ALT key followed by one of the
designated "hot" keys, and then use the arrow keys to move up or down or to
other menues. If you have activated a menu, but do not need it, press ESC
to return to the normal mode.
The database content is represented as a list of names of its components.
The currently displayed components are arranged in five columns containing
twenty names each. The coloured cursor bar highlights the currently
selected database component (species). You can move the cursor bar along
the database table of contents using arrow (Arrow Up, Down, Right, Left)
and Page (PageUp, PageDown, Home and End) keys. The PageDown and PageUp
keys move the cursor one hundred items down the list or up the list,
respectively (if possible). The keys Home and End move the cursor bar to
the beginning and the end of the database content, respectively. To scroll
through the database table of contents you can use the scroll bar at the
bottom of the list.
You can move the cursor bar and change the selected database component by
clicking it with any of your mouse buttons. Clicking with the right button
will result not only in the selection of the specified component, but also
in displaying of the local menu (copy of the menu Items).
The very bottom of the window is occupied by the Status Bar. The left field
shows the current command performed by the program. If there are no current
commands, this field displays the message "Waiting.". This indicates the
availability of the main menu of the program. Two right fields show the
flags indicating specific program modes. The flag "Subset", when enabled,
reminds you that the window displays only part of the database table of
contents (when the complete list of the names is displayed, the font of the
flag is dimmed). The flag "INS" indicates the current mode of the keyboard
(insertion when enabled, replacement when dimmed).
Additional information about the other windows of the program or other
modes of the main window is provided where appropriate (e.g., in the
sections describing commands of Unitherm).


Controlling the program using keyboard and mouse

Whenever possible, the principles of Unitherm for Windows were kept close
to the principles implemented in Unitherm for DOS. This includes the
sequences of actions required to complete a particular task, the forms of
the dialogs, and their responses to keys pressed by the user. Besides the
keyboard, you can control the program using the mouse (in some cases this
may be more convenient). Below we list the main rules for usage of the
keyboard, mouse, and graphical user interface as adopted in Unitherm for
Windows.
. Windows with the title bar containing the Close button can be closed by
clicking this button with the mouse (the keyboard shortcut is Alt+F4,
excluding the main window). In this case, the window will be always
closed without additional dialogs (closing the main window will terminate
the program session). If you close an editing window, this way, all the
changes you have made while editing will be lost (this is a "quick" way
to cancel editing).
If you want to close the window and save the changes, you should use the
Esc key. In the subsequent confirmation dialog you will also be able to
cancel the results of editing - this is the "normal" way to close an
editing window. If, when using the Close button, you close a message that
has only the OK button, then closing the window will be equivalent to
clicking the OK button (i.e., in this case Alt+F4 = Esc = Enter =
Spacebar). If the window being closed is a dialog-question that has
several conventional buttons for different responses, then a forced
closing of this window will be equivalent to clicking the Cancel button
or pressing the Esc key (i.e. in this case Alt+F4 = Esc).
. The View mode of the database records (the View command from the Items
menu) can give you an impression of an exception from this rule: in this
mode you can simultaneously open several windows with a title bar
containing the Close button. However, in the viewing mode the focus is
always given to the main window of the program; thus, pressing Alt+F4
will not result in closing any windows, and pressing Esc will close all
the View windows as it is equivalent to exiting from the View mode.
. There are two types of windows without a title bar, and hence, also
without a Close button (normally, they will not have conventional
buttons, either). The first type - information windows - contain only
text (e.g., a mineral formula, or a literature reference). You can close
these windows by any mouse click or by pressing any key. You can copy the
content of these windows into the Clipboard by pressing the Ctrl+C or
Ctrl+Ins combinations. The second type - input windows (e.g., a search
window invoked by the Search command, F7) - have an only input field that
will be activated on the window opening; all the keyboard input will be
directed into this field. You can close these windows by pressing Enter
or Esc. Pressing Enter means that you completed your input and want to
proceed with the operation, pressing Esc means that you want to cancel
your input and return to the preceding state. You can also cancel the
input by clicking with the mouse anywhere within this window beyond the
entry field.
. To exit Unitherm, you should close the main window. For a "quick" exit
you can click the Close button, and the program will be terminated
immediately. Note: you cannot close the main window with the conventional
Windows Alt+F4 combination, as this combination is used to call the Edit
command from the Reaction menu. For a "normal" termination of the program
you can use the Exit command from the Database menu or the F10 "hot" key
(note that if Unitherm is in the Subset, mode, you have to press F10
twice). Thus, within the main Unitherm window, you cannot use F10 for a
keyboard access to the menu. If you want to activate the menu from the
keyboard, use the Alt key.
. The editing windows differ from the input windows by the presence of the
Close button (see above) and by the presence of several input fields. For
editing input fields, you can use the following keys: Backspace, Delete,
Insert, Home, End, and Left and Right arrows. You can use standard
Windows tools for selecting, cutting, copying, and inserting text (you
can do the same by using the mouse, for example, by activating the local
menu). A specific feature of HCh is the Backspace key: if you press it in
the first position of the input field, it will clear the whole field; the
Ctrl+Backspace combination will clear the input field starting from the
current position. To finish editing of the current field and move to the
next field (in the logical order), press Enter; the editing window will
remain open. You can use the Up and Down arrows and PageUp and PageDown
keys to change input fields within the same editing window. If the input
fields are arranged in several columns, you can use the Tab (to move to
the right) and Shift+Tab (to move to the left) keys to change the
columns. You can use the mouse to change an editing field - just click a
required field.
. Unitherm lists (e.g., the Unitherm table of contents) can work in two
modes. In the first (Normal) mode the current list item is shown by the
background colour, and item selection from the list is disabled. In this
mode, you can change the current item using the keyboard keys and by
clicking the required item with the mouse with any mouse button. The
second mode (Selection) is visually distinguished from the Normal one by
highlighting the current item list with a dotted frame, and the colour
highlights the selected list items. In this mode, changing of the current
list item using the keyboard is completed as usual; using the mouse, you
should click a new item with the right button. The left mouse button is
used for highlighting (selecting) an item, or removing it from the
selected set; the left button will not change the position of the current
item. Using the keyboard, you can highlight the current item list by
pressing the Insert or Spacebar keys. Highlighting any of the items will
not change the status of the previously selected items. Unitherm works in
the same way as standard Windows programs when holding the Ctrl key. If
it is necessary to select a number of the list elements in an immediate
sequence, you can select the first one and the last one with the Shift
key. When you select elements of the lists or the whole groups, a
selection inversion always takes place (i.e., the selection of the
previously selected elements within the new group will be cancelled). You
can use the following keys for additional options:
. Ctrl+A - allows selection of the whole list disregarding its previous
state and the position of the current element
. pressing "+", "-" and "*" allow to simultaneously change the state of
the all the list elements from the current element to the end of the
list (e.g., "+" - select all, "-" - deselect all, "*" - invert all)
. You can send the data output to the printer with the Print command by
choosing it from a menu or by pressing the P key. Normally, only the data
related to your current activity are printed in one instance - a database
record, a table of calculated values, etc.
Note: When you print your data using the P command, after sending the
data to the printer, the program will send the Next page command as well;
this is convenient if you use a network printer. If you use a personal
printer and would like to ensure a compact output, you can store the data
in the printer buffer, printing the pages only after they are completely
filled in. You can set this mode by pressing Shift+P (the command is
acceptable only from the keyboard). The buffer of the printer will be
printed on the next P command, or on Exit from Unitherm.
Details on controlling other elements of the GUI are discussed in sections
on particular program functions.

Working with Unitherm for Windows





Versions of the program and data bases

From time to time, in the process of the ongoing HCh development, formats
of the Unitherm database records are changed. Any version of the HCh
package is backward compatible with the earlier versions of the database.
At the same time, it is not possible to predict future changes in the
format of the database records. Thus, no version of the Unitherm program is
allowed to use the data written by a program with a higher version number.
To ensure the correct compatibility between the Unitherm versions, the
following rules are adopted:
1. Each database has the version number matching the version number of the
Unitherm program that created this database.
2. The Unitherm program can read any database with a version number not
exceeding its own, but can write data only into a database with its own
version number. Thus, the only method to modify or append a database with
an earlier version number using an updated Unitherm program is to copy
this database. This will upgrade its formats to the newly adopted formats
(see the Save to. command of the Database menu below). The reverse
process is not possible.
In some cases, the operations of editing and other modifications of the
current (opened) database available via the Unitherm menu may be not
accessible (i.e. they are disabled). A possible reason is a mismatch
between the version of the currently opened database and the version of the
Unitherm program. You can obtain the version of the current database from
the title bar of the main Unitherm window. The title bar also displays the
complete path to the open database.
Note: If the initialization file ut.ini is missing from the startup folder
(e.g., at the first launch of the program after the installation), you may
find that no database is open at all. You can easily recognize this
situation by the title bar of the main Unitherm window. In this case, the
database version number and the path to the database will not be displayed.


Database Menu


|Command |Shortcut|Description |
|Open. |Ctrl+O |Opens the specified database (provided that its |
| | |version number does not exceed the version number of|
| | |the Unitherm program). A previously opened database |
| | |will become inaccessible. |
|Save to. | |Saves the active database into another folder, |
| | |matching the database version number with the |
| | |program version number. |
| | |Note: Compared to DOS, this command supersedes the |
| | |command-line /COPY option. |
| | |You can use this command as a first step of |
| | |modifying an existing database with the version |
| | |number lower than the version number of the Unitherm|
| | |program. After saving the updated database, into a |
| | |new folder, you will get a prompt to open the newly |
| | |saved database. You can open the new database, or |
| | |continue to work with the original one. |
|Backup | |Creates a reserve copy of the active database. The |
| | |copy is always created in the sub-folder \backup of |
| | |your current database folder. This is an exact copy,|
| | |including the version number of the active database.|
| | |We recommend using this command prior to a major |
| | |modification of your active database as a |
| | |precaution. |
|Restore | |Restores your database to its original state before |
| | |your last Backup operation. This command is only |
| | |available if your active database folder contains |
| | |the \backup sub-folder. |
|Create. | |Creates a new database based on your chosen subset |
| | |of the components of your active database. |
| | |Note: Compared to DOS, this command supersedes the |
| | |command-line /SCOPY option. |
| | |After choosing this command, it is marked by a |
| | |check-mark in the drop-down menu; the current |
| | |database mode (Create.) is displayed in the Status |
| | |Bar at the bottom of the Unitherm window. All the |
| | |commands of the database modification and control |
| | |are blocked, and the database content is switched to|
| | |the Selection mode (the cursor bar is replaced by |
| | |the dotted line frame). Using this mode, you can use|
| | |all the commands that do not modify the database, |
| | |and mark the components that will be moved to the |
| | |newly created database. You can select the |
| | |components either with the mouse, or with the |
| | |keyboard using the Insert and Spacebar keys. When |
| | |you select the components you can use filters |
| | |available via the Contents menu (see below). |
| | |To complete the Create command, choose the command |
| | |again from the Database menu (the check mark next to|
| | |the command name will be removed). In the subsequent|
| | |dialogs requesting confirmation of the creation of |
| | |the new database and the choice of its folder, you |
| | |can still cancel the Create command. |
| | |If the new database is successfully created, it is |
| | |opened automatically and becomes your current |
| | |database. The new database is assigned the version |
| | |number of the current Unitherm program. The process |
| | |of creation of the database includes 3 steps: (1) |
| | |export of the chosen components into a temporary |
| | |file; (2) creation of a new (empty) database; and |
| | |(3) import of the components from the temporary file|
| | |to the newly created database. You can find the |
| | |details on these steps below under the description |
| | |of the appropriate commands. |
|New |Ctrl+N |Creates a new (empty) database. You should specify |
| | |the path to the new database. If your chosen folder |
| | |already contains Unitherm database files, you will |
| | |need to confirm their deletion. After the new |
| | |database is created, it becomes active. The assigned|
| | |version number of the new database will be the same |
| | |as the version number of your current Unitherm |
| | |program. |
|User | |Allows creating, deleting, and editing user-defined |
|elements | |"chemical elements". |
| | |Note: Compared to DOS, this command supersedes the |
| | |command-line /UserElements option. |
| | |When modifying your own "chemical element" in the |
| | |provided dialog window, you must observe the |
| | |following rules: (1) allowed numbers of a chemical |
| | |element are from 106 to 255; (2) element symbols |
| | |must contain up to 2 letters and must not duplicate |
| | |conventional symbols of chemical elements of the |
| | |Periodic Table; (3) atomic weights cannot be |
| | |negative; (4) comments can include up to 50 symbols.|
| | | |
| | |Note: You cannot delete a "user element" if it is |
| | |used by a database component. The command is |
| | |disabled if the database is locked (see below). |
|Export. | |Allows saving parameters of the chosen database |
| | |components into a text file (excludes built-in H2O, |
| | |H+, and OH-). |
| | |Note: Compared to DOS, this command supersedes the |
| | |command-line /EXP option. |
| | |After choosing this command, it is marked by a |
| | |check-mark in the drop-down menu; the current |
| | |database mode (Export.) is displayed in the Status |
| | |Bar at the bottom of the Unitherm window. All the |
| | |commands for database modification and control are |
| | |blocked, and the database content is switched to |
| | |Selection mode (the cursor bar is replaced by the |
| | |dotted line frame). Using this mode, you can use all|
| | |the commands that do not modify the database, and |
| | |mark the components that will be exported. You can |
| | |select the components either with the mouse, or with|
| | |the keyboard using the Insert and Spacebar keys. |
| | |When you select the components you can use the |
| | |filters available via the Contents menu (see below).|
| | | |
| | |To complete the Export command, finish the selection|
| | |of the required components, choose the command again|
| | |from the Database menu (the check mark next to the |
| | |command name will be removed), and confirm or cancel|
| | |the Export operation. The chosen components will be |
| | |written into the ASCII file data.txt in the Append |
| | |mode; thus, all the previous content of this file |
| | |(if it existed) will be kept; there is no checking |
| | |for the duplicate records in the file. |
| | |Note: Compared to DOS, where the file data.txt was |
| | |created in the directory (folder) of the current |
| | |database, Unitherm for Windows will create this file|
| | |in its startup folder. This allows you to |
| | |export/import the same dataset without moving this |
| | |file between different database folders. |
|Import | |The command "Import" sets a special mode of the Add |
| | |and Insert commands of the Items menu. |
| | |Note: Compared to DOS, this command supersedes the |
| | |command-line /IMP option. |
| | |The Add and Insert commands of the Items menu are |
| | |tools for adding new components to your database. By|
| | |default, the new data are added from the keyboard; |
| | |in the Import mode, the new data are added from the |
| | |data.txt ASCII file located in the Unitherm start-up|
| | |folder. You can create this file with the Export |
| | |command (see above). The command is blocked if the |
| | |data.txt file is missing from the Unitherm start-up |
| | |folder. |
| | |On import, you can add a number of new components at|
| | |once (see the Add and Insert commands of the Items |
| | |menu for details). |
| | |After choosing this mode, it is marked by a |
| | |check-mark in the drop-down menu. To switch the mode|
| | |off, choose the command again from the Database menu|
| | |(the check mark near the command name will be |
| | |removed). |
|Lock | |Toggles the protection of the active database to |
|database | |protect it from inadvertent changes. When checked, |
| | |this indicates that the database is protected: all |
| | |the database binary files will have the Read-Only |
| | |attribute, and all the Unitherm commands for the |
| | |database modification will be disabled. To switch |
| | |the protection off, choose the Lock database command|
| | |again (the check mark next to the command name will |
| | |be removed). |
|Exit |F10 |Terminates the program; the action will require your|
| | |confirmation. This command is available in the |
| | |Normal mode. In the Subset mode, it is replaced by |
| | |the command Full. |
|Full |F10 |Returns Unitherm from the Subset mode to the Normal |
| | |mode, keeping the current content of the Filter box |
| | |for a possible repetitive use (see the Subset mode |
| | |of the Items menu); it also restores access to the |
| | |Unitherm commands disabled by the Subset mode. |




Contents Menu

The menu Contents contains commands that control the list of the components
that are displayed in the main Unitherm window.
In the Normal Unitherm mode (Full), the main Unitherm window displays the
complete list of the database components. This mode allows modification of
the active database (provided the modification commands are not disabled
because of other reasons, e.g., because of a mismatch between the version
numbers of the database and the Unitherm program).
In the Subset mode, the main Unitherm window displays a list of the
database components filtered by a specified rule. The mode is indicated in
the Status Bar at the bottom of the Unitherm window. The Subset mode is
switched on either by setting a custom filter, or by setting any of the
built-in database filters. Modification of the database in the Subset mode
is disabled. Termination of the subset mode is achieved either by
deselecting of all the applied filters, or by the command Full (F10) of the
menu Database.

|Command |Shortcu|Description |
| |t | |
|Custom |S |Filters the list of the database components according|
|filter. | |to the specified conditions. To run the command, you |
| | |should enter a string representing a logical |
| | |expression ("filter") which can be composed from |
| | |chemical elements available in your database (the |
| | |complete set of the chemical elements available in |
| | |your database is determined by chemical compositions |
| | |of the database components). |
| | |For example, the filter "Au" will result in the |
| | |display of the database components containing Au. To |
| | |specify a conditional expression, you can use |
| | |operators of logical addition (Boolean OR, "+" in |
| | |Unitherm notation) and logical multiplication |
| | |(Boolean AND, "*" in Unitherm notation). If |
| | |necessary, you can use brackets. For example, the |
| | |filter "Al*Si" will result in the display the |
| | |database of aluminosilicates; to get the list of |
| | |halides of selected alkali metals, you can apply a |
| | |filter (Na+K+Li)*(Cl+Br+F). |
| | |Note: Entry of the chemical elements into your filter|
| | |is case-insensitive. Only chemical elements are |
| | |allowed here for entry, and the program will correct |
| | |the case if required. |
| | |If the value of the filter is empty, the database |
| | |main window will display all the components (unless |
| | |you use additional filters described immediately |
| | |below). However, if the filter value is non-empty, it|
| | |does not warrant automatic filtering. An active |
| | |filtering mode is marked by a check-mark on the |
| | |Custom filter. command in the drop-down menu. To |
| | |switch the mode off and remove the check mark, you |
| | |can (1) clear the filter entry box, or (2) leave the |
| | |Subset mode with the Full command (F10) of the |
| | |Database menu. |
| | |The next four commands are additional built-in |
| | |filters. They superimpose additional conditions over |
| | |the list of components specified by the Custom |
| | |filter. |
|Aqueous | |Displays the list of the database aqueous species |
|species | |including built-in H2O, H+ and OH-. The active mode |
| | |of the filter is shown by the check mark near the |
| | |Command name. To switch the filter off, choose the |
| | |command again (the check mark next to the command |
| | |name will be removed). |
|Solids | |Displays the list of the database solid substances |
| | |(minerals). The active mode of the filter is shown by|
| | |the check mark near the Command name. To switch the |
| | |filter off, choose the command again (the check mark |
| | |next to the command name will be removed). |
|Liquids | |Displays the list of the database non-aqueous |
| | |liquids. The active mode of the filter is shown by |
| | |the check mark near the Command name. To switch the |
| | |filter off, choose the command again (the check mark |
| | |next to the command name will be removed). |
|Gases | |Displays the list of the database gases including (1)|
| | |ideal gases of the type "Pure phase" and (2) "Real |
| | |gases". The active mode of the filter is shown by the|
| | |check mark by the Command name. To switch the filter |
| | |off, choose the command again (the check mark next to|
| | |the command name will be removed). |
| | |Note: The additional built-in filters can work |
| | |simultaneously. For example, if you put check marks |
| | |next to the commands Solids and Liquids, both types |
| | |of these components will be displayed in your list. |
| | |Simultaneous switching on all these filters will be |
| | |equivalent to cancelling the additional filtration |
| | |(see the next command). |
|All | |Switches off all the built-in filters. |
|species | |This command is checked by default. The check mark is|
|types | |removed on activation of any of the additional |
| | |built-in filters. |
|Print |P |Prints the displayed database contents using your |
| | |default printer. If you set the Unitherm option Print|
| | |to file (see menu Options), the displayed database |
| | |contents will be printed into the ut.prn file. The |
| | |command is disabled if the printer is inaccessible |
| | |and the Print to file option is switched off. |
| | |Notes: |
| | |The hot key P is used not only for printing the |
| | |database table of contents, but for printing any |
| | |information displayed by an active Unitherm window. |
| | |If you want to print the database content from the |
| | |main Unitherm window, make sure the main window is |
| | |active, or use the menu. |
| | |If you want to put data into your printer's buffer |
| | |(not to print them immediately), use Shift+P instead |
| | |of P. |


Items Menu

The Items menu contains functions intended for work with separate database
components. Most of them are relevant to the current component designated
by the cursor bar. The exceptions are the commands for creating new
components (Add, Insert, etc), Search commands (the position of the cursor
bar will be changed), and the Cal<->J command (the display units affecting
a number of components will be changed).

|Command |Shortcut|Action |
|Add... |F2 |Enables you to add a new component to the database. |
| | |The new component will appear at the end of the |
| | |database table of contents. |
| | |The exact working mode of the command will depend on |
| | |whether the Import command of the Database menu mode |
| | |is switched on (see the Database menu for details). |
| | |In the normal mode (i.e., the Import mode is switched |
| | |off), you can add one component at a time using the |
| | |keyboard. Firstly, you must choose the type of the new|
| | |component (Basic species, Complex, Pure phase or Gas),|
| | |then enter the component's unique name (the program |
| | |will check whether the name is duplicated in the |
| | |database elsewhere), and, finally, fill in the |
| | |displayed data entry form. On the completion of the |
| | |data entry, press Esc and confirm saving the new |
| | |component to the database. If the program does not |
| | |find errors in the entered data, the new component |
| | |will be added to the database; otherwise, the program |
| | |will point out the error and will suggest correcting |
| | |it by returning you to the editing mode. After adding |
| | |the new component to the database, the component |
| | |becomes current. |
| | |In the Import mode (see the Database menu above), |
| | |execution of the command will start from the list of |
| | |the components from the data.txt file opened in the |
| | |multiple selection mode. You must select the |
| | |component(s) to be added (note: to speed up selecting,|
| | |press appropriate letter keys for the forward search, |
| | |and the Shift + letter keys for the backward search), |
| | |and press Enter (note: if none of the components from |
| | |the list is selected, on pressing Enter the program |
| | |will choose the current component). The selected |
| | |components will be sequentially (in the order of the |
| | |list) added to the database as if they were entered |
| | |from the keyboard. If the data from the data.txt file |
| | |contain errors, the automatic data entry will be |
| | |interrupted to enable you to correct the data in a |
| | |dialogue mode. Compared to the conventional "manual" |
| | |data entry, the error messages will not be shown in a |
| | |separate window; instead, to get the description of |
| | |the error, position the mouse pointer at the data |
| | |entry field that awaits editing, and read the error |
| | |description from the displayed tool-tip text. If you |
| | |cannot fix the error (e.g., a complex is imported |
| | |before a constituting basic species), you should press|
| | |Esc; in this case, the component will be omitted. |
|Insert...|Shift+F2|Enables you to add a new component to the database. |
| | |The new component will be inserted into the position |
| | |of the cursor bar (except for the built-in H2O, H+ and|
| | |OH-); all the other components will be displaced down |
| | |by one position. Otherwise, the command works similar |
| | |to the command Add (see the appropriate details |
| | |above). |
|View |F3 |Displays the content of the record corresponding to |
| | |the currently selected component of the database (with|
| | |the exception of the built-in components H2O, H+ and |
| | |OH-). |
| | |When you run the View command, the main Unitherm |
| | |window keeps its active status, accepting the keyboard|
| | |input and the mouse events. This allows you to move |
| | |around the database without closing the View window |
| | |and run some commands from the Items menu. In the View|
| | |mode, you can access the following commands of the |
| | |Items menu: |
| | |View (F3) - allows you to open several View windows; |
| | |Formula (Shift+F3) - displays the chemical formula of |
| | |the current component; formulas disappear on any mouse|
| | |click or almost any key press, however you can use |
| | |Ctrl+C or Ctrl+Ins key combinations to send the |
| | |current formula to the Clipboard; |
| | |Reference (F1) - displays the literature references |
| | |for the sources of the data displayed in the current |
| | |View window; references disappear on any mouse click |
| | |or almost any key press, however you can use Ctrl+C or|
| | |Ctrl+Ins key combinations to send the current |
| | |reference to the Clipboard; |
| | |Search (F7) and Next search (Shift+F7) - allow you to |
| | |move to viewing another component; |
| | |Cal<->J (F12) - changes measurement units from |
| | |calories to joules for parameters available in |
| | |specific View windows; |
| | |Print (P) - prints the contents of the current View |
| | |window. |
| | |If there are several View windows, only one of them is|
| | |current. This window will accept commands and is |
| | |indicated by the standard background colour; the rest |
| | |of the windows are indicated by the tool-tip colour |
| | |palette. You can always make any of the viewing |
| | |windows the current one with a mouse click; note that |
| | |this is not applied to the window headers, as those |
| | |are used for moving View windows without changing |
| | |their status. Any of the View windows can be closed |
| | |with its Close button; if you have only one View |
| | |window open, this action will terminate the viewing |
| | |mode. Pressing the Esc button closes all the viewing |
| | |windows and terminates the command as a whole. |
|Formula |Shift+F3|Shows the chemical formula of the current database |
| | |component. The command is accessible in the normal |
| | |Unitherm mode, as well as in the View mode. It is |
| | |especially useful for aqueous species that have "long"|
| | |formulae represented not by the species name, but kept|
| | |in the file ut_frmls.ref. When the formula is |
| | |displayed on the screen, you can copy it into the |
| | |Clipboard by pressing the Ctrl+C or Ctrl+Ins |
| | |combinations. |
|Reference|F1 |Displays literature references for the data sources |
| | |for the current database component. The command is |
| | |accessible only in the View mode, and shows literature|
| | |references for the current display window. As |
| | |references can be kept in different languages, you |
| | |have an option for setting an appropriate Character |
| | |set (see the command Character set of the Options |
| | |menu). When the reference is displayed on the screen, |
| | |you can copy it into the Clipboard by pressing the |
| | |Ctrl+C or Ctrl+Ins combinations. |
|Edit |F4 |Enables you to edit the database record. The command |
| | |is applied for the current component (except for the |
| | |built-in components). When editing, you can switch to |
| | |the main Unitherm window, and make another component |
| | |the current one. This action will not affect the |
| | |already opened editing window. |
| | |In the Edit mode, you can also access the following |
| | |commands of the Items menu: |
| | |Edit (F4) - opens another editing window (note that |
| | |compared to the View mode, you cannot open more than |
| | |one window for editing the same database component; |
| | |when you press F4, Unitherm will check whether another|
| | |editing window is already open for this component; if |
| | |yes, it will make it active; |
| | |Search (F7) and Next search (Shift+F7) - searches the |
| | |database for another component; |
| | |Cal<->J (F12) - changes the measurement units (from |
| | |calories to joules) of the parameters displayed in the|
| | |editing windows. |
| | |If you opened several editing windows, they will be |
| | |represented by the same standard background colour. |
| | |The active window can be identified by its header and |
| | |by the active input field. You can activate another |
| | |editing window by clicking it with the mouse. You can |
| | |move the data between editing windows using the |
| | |standard Windows tools - the local menu or the |
| | |keyboard combinations: Ctrl+C or Ctrl+Ins for Copy, |
| | |Ctrl+X or Shift+Del for Cut, and Ctrl+V or Shift+Ins |
| | |for Paste. For cyclic switching between the editing |
| | |windows and the main Unitherm window you can use the |
| | |Ctrl+Tab key combination. To finish Edit, you should |
| | |close all the editing windows. If you close a window |
| | |with the Close button, you will cancel all the changes|
| | |you have made in this window without any additional |
| | |dialogs. If you change the data and close the window |
| | |with the Esc button, you will have to confirm saving |
| | |of the changes or cancel saving them in the database. |
|Move |F5 |Moves the current component (except for the built-in |
| | |ones) within the database table of contents. After |
| | |starting the command, the current component receives |
| | |the colour of the highlighted component, and you can |
| | |move it to the new position. Pressing Enter completes |
| | |the command - the highlighted component will be moved |
| | |to the new position; pressing Esc will cancel the |
| | |action. While running this command, you cannot |
| | |complete any other actions. |
|Copy |Shift+F5|Duplicates the current database component (with the |
| | |exception of the built-in components). You will be |
| | |requested to enter a unique name for the copy of the |
| | |current component, and the program will check the |
| | |name's uniqueness. In the database table of contents. |
| | |The copied component will be placed immediately after |
| | |the original component. After the command is |
| | |completed, the copy becomes the current component. |
|Rename |F6 |Renames the current database component (with the |
| | |exception of the built-in components). The component |
| | |will be assigned a new name if it is not already used |
| | |in your database. You can also delete a component |
| | |using this command; to this end, specify a blank name |
| | |as a new one (in other words, clear the entry box), |
| | |and confirm your intention to delete the component. |
|Delete |Del |Deletes the current component from the database (with |
| | |the exception of the built-in components). Requires |
| | |confirmation. |
|Search...|F7 |Searches the database table of contents for the |
| | |component containing a user-specified sequence of |
| | |characters. The search is completed taking into |
| | |account the current settings of the database filters |
| | |(in other words, for the currently displayed database |
| | |subset). The search is completed downwards starting |
| | |from the current component. If the component is not |
| | |found, the search will be continued from the beginning|
| | |of the database towards the current component. In the |
| | |case of an unsuccessful search, you will get an |
| | |appropriate message. If the component is found, it |
| | |will become current. The search criterion (your string|
| | |of characters) is kept, and the Next search command |
| | |becomes available (see below). The search is |
| | |case-sensitive. |
|Next |Shift+F7|Continues your search started with the Search command.|
|search | |The search is completed in the same manner as produced|
| | |by pressing the key sequence F7, Enter. The command is|
| | |unavailable if the search criterion is an empty string|
| | |(for example, if the Search command was not completed |
| | |at all). |
| | |Note: There is a situation when you can think that |
| | |this command is not working. For example, if the |
| | |current component is "Quartz" and it was found by the |
| | |Search command using a search criterion "Q", and your |
| | |database does not contain any other species containing|
| | |this letter, the cursor bar will not change its |
| | |position after the Next search command. The command, |
| | |having searched the entire database, will "find" this |
| | |component again without any error messages. |
|Cal<->J |F12 |Toggles the appropriate measurement units between |
| | |calories and Joules for Input/View/Edit windows for |
| | |the Pure phase and Gas components. By default, energy |
| | |measurement units are set to Joules, and volume |
| | |measurement units - to Joules/bar. In this case, the |
| | |command is not checked. After choosing this command, |
| | |the energy units are set to calories, and the volume |
| | |units - to cubic centimeters; the command will be |
| | |marked with the check mark. To switch the mode off, |
| | |choose the command again (the check mark next to the |
| | |command name will be removed). |
| | |Note: This command will not affect the energy units in|
| | |the calculated tables of results. To change them, use |
| | |the Output energies in kcal command of the Options |
| | |menu. |
|Print |P |Sends to the default printer the information displayed|
| | |in the current View window. If you set the Print to |
| | |file option (see the Options menu), the information |
| | |will be printed into the ut.prn file. The command is |
| | |accessible in the View mode only if the printer is |
| | |accessible or if you have specified the /PrintToFile |
| | |mode. |

Note: Before saving any data into your database, Unitherm always validates
parameters of the components in terms of the allowed formats and data
consistency (e.g., reasonable order of the entered values). This is done to
reduce possibility of accidental errors that may propagate in any
subsequent work. However, two types of possible errors are not checked by
Unitherm, they can find their way into the database, and remain your
responsibility:
(1) One of the HKF parameters of a "basic species", the charge ("z"), may
not correspond to the charge specified in the component name, or in a
"long" formula.
2) A formation reaction of the aqueous complex represented in its
parameters may not correspond to its chemical formula specified in the
component name, or in a "long" formula. In some particular cases this
"error" can be entered intentionally; thus, you should make sure how to
use such data in modelling. The names (and the "long" formulae) of
aqueous species are used for calculations of chemical equilibria to
derive information on the system stoichiometry; the latter is the basis
for generation of the mass-balance equations, stoichiometry of possible
reactions and so on; thus, the names (formulae) of the aqueous species
describe their physico-chemical properties. By contrast, the data
extracted from the database records are used exclusively for
calculations of standard Gibbs free energies of the species, specifying
their thermodynamic properties. Thus, you should monitor the
correctness of the aqueous species names (and formulae), and the
calculated values of their Gibbs free energies.





Reaction Menu

The purpose of Unitherm, as a part of the HCh package, is calculation of
the Gibbs free energies of species required for thermodynamic modelling.
However, sometimes you can find it useful to calculate a free energy change
(or an equilibrium constant) of a chemical reaction. To this end, Unitherm
provides tools to calculate linear combinations of the energies of the
database components. The relevant functions are included in the Reaction
menu.
Definitions of the chemical reactions are not included in the Unitherm
database. Unitherm only provides tools to perform these auxiliary
calculations. Most of the commands of the Reaction menu are intended for
work with only one "current" reaction. You can enter, view, or edit this
reaction, and calculate its free energy change or logarithm of its
equilibrium constant.
As in the DOS versions of Unitherm, you can invoke all the appropriate
Reaction commands from the keyboard with the combinations Alt+Fn, where Fn
denotes function keys F1...F9.
You have an option to save the current reaction into a special ASCII file
(ut_react.ref), and subsequently reload your reaction from this file in
later Unitherm sessions. The ut_react.ref file can contain up to 255
reactions and is kept in the folder of the database that was used to create
the reaction. To make your work with this file more efficient, you can open
a special additional window that contains the list of the reactions
available in the ut_react.ref file. This window has its own menu that
allows you to complete a number of operations for maintaining this file.
The window is opened with the List of reactions command of the Unitherm
Reaction menu.

|Command |Shortcut|Action |
|Load. |Alt+F1 |Reads one of the previously saved reactions. After |
| | |launching the command, Unitherm will display the |
| | |list of all the reactions that are kept in the |
| | |ut_react.ref file. You can load the reaction by |
| | |selecting it and pressing Enter, or by double |
| | |clicking it with the mouse. On the command |
| | |completion, the loaded reaction becomes current. If |
| | |you cancel the command by pressing Esc, your current|
| | |reaction is kept. The command is not available if |
| | |the ut_react.ref file is empty or missing. |
| | |To speed up your search for a reaction of interest, |
| | |you can press the key with the first letter of the |
| | |reaction name (for the forward search), or the |
| | |Shift+letter combination (for the backward search). |
|Input. |Alt+F2 |Allows you to enter a reaction from the keyboard. To|
| | |start, you should enter a reaction name (header). |
| | |The reagents (except for the electron, "e-") must be|
| | |present in your database; the stoichiometric |
| | |coefficients of the reactants must be negative, and |
| | |the stoichiometric coefficients of the products must|
| | |be positive. By default, the reaction balance will |
| | |be checked after the reaction entry; optionally, you|
| | |can switch off this validation. After the reaction |
| | |is entered, it becomes current. If you cancel the |
| | |entry, the current reaction is kept. |
|View |Alt+F3 |Displays the current reaction. The command is not |
| | |available if no reaction was loaded or entered. |
|Edit |Alt+F4 |Allows editing of the current reaction. First, you |
| | |should edit the reaction name, second, the reaction |
| | |stoichiometry. The command is not available if no |
| | |reaction was loaded or entered. |
|Save |Alt+F5 |Saves the current reaction into the ut_react.ref |
| | |file. If this file does not exist in the current |
| | |database folder, it will be created. If the file is |
| | |present and contains reactions, the new reaction |
| | |will be added to the top of the file; the previously|
| | |saved reactions will be moved downwards. There is no|
| | |check for the duplication of reactions. The |
| | |ut_react.ref file can contain up to 255 reactions; |
| | |if you save a new reaction into a completely filled |
| | |file, the bottom (earliest) reaction will be |
| | |removed. The newly saved reaction remains current. |
| | |The command is not available if there is no loaded |
| | |(current) reaction or the ut_react.ref file is |
| | |write-protected with the ReadOnly attribute. |
|pK |Alt+F8 |Calculates and tabulates pK (-log K) values of the |
| | |current reaction. The tables are structured in the |
| | |same way as the Unitherm tables of thermodynamic |
| | |properties of individual substances (see the Tables |
| | |menu for more details). The command is not available|
| | |if there is no current reaction. |
|dG |Alt+F9 |Calculates and tabulates Gibbs free energy change of|
| | |the current reaction. The tables are structured in |
| | |the same way as the Unitherm tables of thermodynamic|
| | |properties of individual substances (see the Tables |
| | |menu for more details). The command is not available|
| | |if there is no current reaction. |
|List of | |Displays an additional window with the list of the |
|reactions| |reactions saved in the ut_react.ref file. This |
| | |window has its own menu Reactions that allow working|
| | |with the reactions independently from the state of |
| | |the current reaction in the main Unitherm window. |
| | |The status bar of the additional window indicates |
| | |the current function and the setting for the gas |
| | |standard state ('1bar', see the Options menu). Most |
| | |functions of the Reactions menu duplicate the |
| | |functions of the Reaction menu of the main Unitherm |
| | |window. However, they are applied not to the current|
| | |reaction of the main window (except for the Load |
| | |command), but to the current reaction of the |
| | |reaction list. A brief description of the commands |
| | |of the Reactions menu is as follows: |
| | |Load (Enter) - reads the currently selected reaction|
| | |from the list and makes it the current Unitherm |
| | |reaction |
| | |Add. (F2) - allows an entry of a new reaction from |
| | |the keyboard and adds it to the top of the |
| | |ut_react.ref file |
| | |View (F3) - displays the reaction from the file |
| | |Edit (F4) - edits reaction (but not its header) in |
| | |the file |
| | |Move. (F5) - allows to change the reaction position |
| | |within the file |
| | |Rename. (F6) - allows to change the reaction header |
| | |Delete (Del) - deletes reaction from the file |
| | |pK (F8) - calculates and tabulates appropriate |
| | |values for the selected reaction (see above) |
| | |dG (F9) - calculates and tabulates appropriate |
| | |values for the selected reaction (see above) |
| | |All these commands (with the exception of the Add |
| | |command) are unavailable if the ut_react.ref file is|
| | |empty or missing. The commands that modify the file |
| | |are unavailable if the ut_react.ref file is |
| | |write-protected. You can close (Esc or Alt+F4) and |
| | |open the additional reaction window at will; this |
| | |will not affect Unitherm functioning. If you want to|
| | |keep the reaction window permanently open without |
| | |interference with the main Unitherm window, you can |
| | |move it to the side. To automatically dock it to the|
| | |main Unitherm window, click the long button at the |
| | |bottom of the Reactions window. To switch between |
| | |the windows using the keyboard, use the Ctrl+Tab |
| | |combination. |


Tables Menu

The Unitherm program can be used for calculation of selected thermodynamic
properties of the database components. These properties are tabulated for a
specified temperature-pressure grid. Table rows will correspond to
different temperatures (you can specify up to 21 temperature values), and
table columns - to different pressures (you can specify up to 7 pressures).
In some particular cases, you can see special strings of characters by, or
instead of, the calculated values. These are as follows:

|Special |Meaning |
|characters| |
|? |Printed immediately to the right from a calculated value. |
| |Denotes that this value is calculated by extrapolation of the |
| |equations beyond their justified (or recommended) limits. |
|~ |Printed immediately to the right from a calculated value. |
| |Denotes that this property is obtained on the basis of |
| |extrapolation beyond the stability of the water phase at these|
| |conditions (see the Water state sub-menu below). |
|--- |Printed instead of a calculated value. Denotes that under the |
| |current T and P the calculated property cannot be defined. |
|gas |Printed instead of a calculated value for an aqueous species. |
| |Denotes that under the current T and P the density of water is|
| |too low for application of the HKF model. |
|*error* |Printed instead of a calculated value. Denotes that |
| |calculation of the property was unsuccessful because of an |
| |error (for example, because of overflow). |
|nothing |Printed instead of a calculated value for minerals. Denotes |
| |that the temperature for calculation exceeds the temperature |
| |limit of the mineral's existence specified in the mineral's |
| |database record. |

The content of the active window with the results of calculations can be
copied to the Clipboard using the local menu, the "hot" keys Ctrl+Ins
(this command will copy the table inserting the Tab codes between the table
columns and removing the special symbols; for example, you can use this
command for transferring the tabulated data into MS Excel), or Ctrl+C (this
command will copy the table as a whole as a typical text file; for example,
you can use this command for transferring the data into MS Word). The
tables can be sent to your default printer using the local menu or the
"hot" keys P (immediate output) or Shift+P (delayed output). Each table is
displayed in a separate window. Unitherm supports up to 10 simultaneously
open tables. A table can be closed with the Close button, and the active
table can be also closed with the keyboard using the Esc or Alt+F4 keys.

|Command |Shortcut|Action |
|Gibbs free |F9 |Calculates apparent Gibbs free energy of formation|
|energy | |of the current database component. For components |
| | |of different types Unitherm will use different |
| | |calculation methods (models): |
| | |(1) HGK (Haar-Gallagher-Kell) or WP (Wagner-Pruss)|
| | |model for the built-in H2O (see Options > |
| | |Alternative models); |
| | |(2) Calculations of the apparent Gibbs free energy|
| | |of the built-in OH- are performed from the free |
| | |energy of water and the dissociation constant of |
| | |water according to Marshall- Franck or |
| | |Bandura-Lvov model (see Options > Alternative |
| | |models); |
| | |(3) HKF (Helgeson-Kirkham-Flowers) model for |
| | |"basic" aqueous species; |
| | |(4) Calculations of the apparent Gibbs free |
| | |energies of aqueous complexes from the apparent |
| | |Gibbs free energies of "basic" ions comprising the|
| | |complex; the dissociation constant of the complex |
| | |is calculated according to the modified |
| | |Rhyzhenko-Bryzgalin model; |
| | |(5) Pure phases - temperature function: |
| | |conventional integration of heat-capacity |
| | |equations; pressure function: |
| | |for solid phases and non-aqueous liquids this is |
| | |based on the assumption of a constant molar |
| | |volume; |
| | |for ideal gases, integration of the Clapeyron |
| | |equation (unless you have set the 1 bar mode, see |
| | |below). |
| | |(6) Gases - conventional integration of the |
| | |heat-capacity equation and the PRSV |
| | |(Peng-Robinson, 1976; Stryjek and Vera, 1986) |
| | |equation of state (unless you have set the 1 bar |
| | |mode, see below). |
| | |By default, the free energies are calculated in |
| | |kJ/mol. Using the Options menu, you can set the |
| | |output units to kcal/mol. |
| | |Note: The values of the calculated parameters |
| | |might depend on the particular Unitherm modes that|
| | |can be set either via the Options menu (e.g., |
| | |"Assume 1 bar for gases", "Output energies in |
| | |kcal") or via the Tables menu (e.g., "Water |
| | |state"). See below for details. |
|Fugacity |F |Calculates fugacities of the current database |
|(water and | |component (for water and gases). |
|gases) | |Note: The calculated values are independent of the|
| | |"1 bar" setting of the Options menu. |
|Fugacity |G |Calculates fugacity coefficients of the current |
|coefficient| |database (for water and gases). |
|(gamma) | |Note: the calculated values are independent of the|
| | |"1 bar" settings of the Options menu. |
|Pure water | |This submenu contains commands completed |
|properties | |regardless the current position of the cursor bar |
| | |in the database table of contents. These commands |
| | |calculate different properties of the built-in |
| | |water: |
| | |Density of pure water (D) |
| | |Water dielectric constant (E) (see Options > |
| | |Alternative models) |
| | |Debye-Huckel coef. A (A) |
| | |Debye-Huckel coef. B (B) |
| | |Values of b-dot (C) |
| | |Values of b-gamma (X); the specific values of |
| | |b-gamma will depend on the nature of the |
| | |background electrolyte that can be specified in |
| | |the next sub-menu (see below). |
|Background | |This submenu allows you to specify the background |
|electrolyte| |electrolyte that affects the Debye-Huckel |
| | |parameter b-gamma that can be calculated using the|
| | |sub-menu above. The sub-menu is represented by the|
| | |list of the available electrolytes with an option |
| | |for only one choice; the default electrolyte is |
| | |NaCl. |
| | |Note: Setting of the background electrolyte during|
| | |your working session cannot be saved in the |
| | |Unitherm initialisation file and used by default |
| | |in your subsequent Unitherm sessions. |
| | |Note: Parameters of the available background |
| | |electrolytes used for Unitherm calculations are |
| | |kept in the ASCII file ut_elect.ref located in the|
| | |current database folder. You can append this file |
| | |with new electrolytes using a text editor. |
| | |Currently, the program supports only background |
| | |electrolytes of the 1-1 type. |
|Water state| |This sub-menu enables you to switch between stable|
| | |and metastable phases of the built-in water for |
| | |calculation of water properties. The sub-menu is |
| | |represented by a list with an option for only one |
| | |choice. By default, the option is set to "Stable";|
| | |this means that for any T-P pair the program will |
| | |choose a water phase (liquid or gas) stable at |
| | |these conditions; this phase will be used for |
| | |calculation of water properties. The choice of |
| | |other options - "Vapor" or "Liquid" - will require|
| | |calculation of water properties on the basis of |
| | |only one of the HGK equations appropriate for the |
| | |specified phase. In the metastable area, the HGK |
| | |model equations for the chosen phase ("Vapor" or |
| | |"Liquid") are extrapolated into the metastable |
| | |phase region across the vapour saturation curve. |
| | |The values calculated for the metastable area will|
| | |be marked by the "~" symbol. An error string |
| | |(*Error*) is printed for an attempt to tabulate |
| | |water properties (energy, density, dielectric |
| | |constant, etc) outside the area of a reasonable |
| | |extrapolation. The depth of the extrapolation area|
| | |depends on temperature (it will be minimal in the |
| | |vicinity of the water critical point). |
| | |If you choose an option other than "Stable", the |
| | |reminder of your choice will be printed out in the|
| | |second row of the calculation tabulations |
| | |immediately below the table header. |
| | |Note: Setting of the Water state made during your |
| | |working session cannot be saved in the Unitherm |
| | |initialisation file and used by default in your |
| | |subsequent Unitherm sessions. |
| | |Note: These special modes will affect only |
| | |properties of the built-in water and aqueous |
| | |species, but not on properties of minerals, gases,|
| | |and liquids. |
|Define |F8 |Allows you to change the parameters of the |
|table. | |calculation tables. The default Unitherm T-P grid |
| | |is composed from 11 values of temperature (25, 50,|
| | |100, 150, 200, 250, 300, 350, 400, 450 : 500ЬC) |
| | |and 5 values of pressure (Psat, 500, 1000, 2000, |
| | |5000 bar). You can modify this grid using any |
| | |valid values of temperature (up to 21 values), in |
| | |any order, and pressure (up to 7 values). If you |
| | |specify temperatures exceeding 1000Ьу or pressures|
| | |exceeding 5 kbar, Unitherm will ask for a |
| | |confirmation suspecting a possible error. Negative|
| | |values of P are not allowed; zero values of |
| | |pressure (0) denote pressures of saturated water |
| | |vapour for the given temperatures. |
| | |To close the T-P definition window, press Esc. |
| | |Pressing the Close button will result in |
| | |cancellation of the table definition even if the |
| | |Temperature and/or Pressure fields have been |
| | |modified. The newly specified parameters will be |
| | |applied only to the new tables of results, and |
| | |will not affect the calculations completed before |
| | |the change. The new parameters will be applied to |
| | |all the Unitherm tables created either by the end |
| | |of the working session or by another modification |
| | |of the T-P table. |
|Save table | |Writes your current definition of the T-P table |
|definition | |into the ASCII file ut_table.ref, located in the |
| | |current database folder. |
|Load table | |Reads the saved definition of the T-P grid from |
|definition | |the ut_table.ref file located in the current |
| | |database folder; after that, this definition will |
| | |be used for all tabulations. The command is not |
| | |accessible if the file ut_table.ref is missing. |
| | |Note: Using the Options menu, you can set the mode|
| | |for automatic loading of your custom T-P |
| | |definition table on opening the database. |




Options Menu

The Options menu contains Unitherm settings that are independent of the
current instance of your database. In other words, if you have switched
on/off any option, it will retain its value until the end of the current
Unitherm session or until it is toggled. The chosen settings can be made
permanent by saving them in the program initialization file. The commands
of the Options menu are accessible at any time.

|Command |Former DOS|Action |
| |option | |
|Assume |/1BAR |Sets the mode that calculates free energies for |
|1 bar | |gases according to the conventional gas standard |
|for gases| |state (T, Pr = 1 bar) regardless of the current |
| | |settings of the temperature-pressure table. This |
| | |option will affect only tabulation of (g(T,P) for |
| | |gases and (Gr(T,P) for reactions involving gases, |
| | |but not the energies of the other databases |
| | |components including the built-in water. |
| | |By default, the option is switched off, and the |
| | |apparent Gibbs free energies of gases are calculated|
| | |in the same way as (g(T,P) values for the other |
| | |components - for the current temperatures and |
| | |pressure. When the mode is switch on, it is |
| | |indicated by the check mark next to the command |
| | |name, and by the indicator in the Status bar of the |
| | |optional Reactions window. In addition, if the mode |
| | |is on, it will be shown in the tables of results |
| | |relevant to the gases. To switch the mode off, |
| | |choose the command again (the check mark next to the|
| | |command name will be removed). |
| | |Note: The "1 bar" setting affects only calculation |
| | |of the apparent Gibbs free energies of gases and |
| | |reactions involving gases (F9 and Alt+F9 keys). It |
| | |is not applied to other functions related to gases |
| | |(e.g., gas fugacities are always calculated for |
| | |pressures specified in the temperature-pressure |
| | |definition table). On the other hand, pK |
| | |(-log K) values of chemical reactions are always |
| | |calculated according to the 1 bar gas standard state|
| | |regardless of the current option settings. |
|Use | |Enables you to output calculated values of |
|logarithm| |fugacities and fugacity coefficients of gases in |
|s for | |their decimal logarithms. The mode is always |
|fugacitie| |indicated in the headers of the tables of results. |
|s | |To switch the mode off, choose the command again |
| | |(the check mark next to the command name will be |
| | |removed). |
|Output |/KCAL |Enables you to output calculated values of the |
|energies | |apparent Gibbs free energies in kcal/mol (the |
|in kcal | |default units are kJ/mol). The chosen units are |
| | |always shown in the headers of the tables of |
| | |results. To switch the mode off, choose the command |
| | |again (the check mark next to the command name will |
| | |be removed). |
|Autoload |/TAB |Sets the mode for automated loading of the |
|table | |customised temperature-pressure definition table |
|definitio| |(see the Tables menu) on opening a database. As the |
|ns | |file containing the customised temperature-pressure |
| | |definition (ut_table.ref) is located in the folder |
| | |containing your current database, changing databases|
| | |can be accompanied by the automatic change of the |
| | |temperature-pressure tables if their definitions are|
| | |different in different databases. If this mode is |
| | |switched on but the folder with the current database|
| | |does not contain the temperature-pressure definition|
| | |file, the Unitherm program will use the default |
| | |temperature-pressure grid. To switch the mode off, |
| | |choose the command again (the check mark next to the|
| | |command name will be removed). |
|Print |/PrintToFi|Redirects all the program output by the Print (P) |
|to file |le |command into an ASCII file. The output file ut.prn |
|(ut.prn) | |will be located in the folder containing your |
| | |current Unitherm database. The ut.prn file is opened|
| | |in the Append mode; all the content created during |
| | |the previous Unitherm sessions will be kept. If you |
| | |set this option permanently, we advise you to |
| | |monitor the size of this file. On printing, Unitherm|
| | |will not output page separators; thus, pressing the |
| | |"hot" keys P and Shift+P will produce the same |
| | |results. To switch the mode off, choose the command |
| | |again (the check mark next to the command name will |
| | |be removed). |
|Character| |Enables you to choose an available character set to |
|set | |display literature references. The current Unitherm |
| | |version supports only two non-English character sets|
| | |- Western (ANSI) and Cyrillic (Russian). The |
| | |Cyrillic character set (if it is accessible on your |
| | |computer) is pre-set by default, as the default |
| | |database contains a number of references in Russian.|
| | |Please see "Localization" for more details about |
| | |using non-English languages with Unitherm. |
|Alternati| |Allows you to alter some models used for |
|ve models| |thermodynamic calculations. The current version of |
| | |HCh supports usage of the Wagner-Pruss model for |
| | |pure water (the default is the Haar-Gallagher-Kell |
| | |model), the Bandura-Lvov model for the ionization |
| | |constant of water (the default is the |
| | |Marshall-Franck model), and the Fernandez et al. |
| | |model for the dielectric constant of water (the |
| | |default is the Uematsu-Franck model). |
|Save | |Saves the current set of the specified options in |
|settings | |the initialisation file ut.ini located in the |
| | |current database folder. The saved settings will be |
| | |automatically restored when this database is opened |
| | |next time. |
|Restore | |Restores the modes previously saved in the Unitherm |
|settings | |initialisation file ut.ini. Can be used to restore |
| | |the settings for the current database if they were |
| | |temporally changed in the current session without |
| | |saving. |