Process Calculator for MS Excel (2024)

1. General

Process Calculator for MS Excel (XProCalc.exe) calculates thermodynamic equilibriums corresponding to the input data in a MS Excel Sheet (Table), writes the calculation result in the same MS Excel Sheets and supports MS Excel Versions 97 until MS Excel Version 20XX for 64 bit operations systems.

Important functions of the user interface

1..Create	Application creates a new MS Excel Book as thermodynamic system
2. Submenus	Elements: selection of the elements for thermodynamic system Compounds: system selection of the substances for thermodynamic system, before "Condtions Sheet" is the phase sheet of the system. Extrapolation : Enable extrapolation of the thermodynamic date (extrapolation is often recommandet) Behaviour : Options of the behaviour of the thermodynamic system Extended Options: calculation options Export to New Excel File: the thermodynamic system is exported in an new MS Excel book without linked data. (new files will be independent of the source file) Save as Equilibrium File: the thermodynamic system is exported in an AsTher Equilibrium-File
3. Submenus	State Function: Values of the state functions are written in the phase sheets of the thermodynamic system Element Balance: Elementary balance of the thermodynamic calculations is written in a new MS Excel Sheet depends of calculations. When a calculation is new carried out, then elementary balance is updated. Lagrange Coefficients of the elements in the thermodynamic system
4.Visualisation	Visual display of the calculation results in a picture
5. Show MS Excel	MS Excel Book is shown, when the current system is hidden in display
6.Submenus	Messages: shows application messages Help: show help files Registration: Software registration informations About: Software registration informations
7. Submenus	Execute external application of AsTher Pure Substance Reaction Database Administration Shows the project directory in MS Windows Expolorer
8. Reset	Deletes calculationresults in MS Excel File
9. Stop	the current calculation is broken
10.Close	Close application
11. Update list in (13)	Update the list of the MS Excel Books in the field (13) , which are open
12..Update list in (14)	Update the list of the sheets in the field (14) of the selected MS Excel Book
13. MS Excel Books	List of the MS Excel Books, which are open
14. Sheets	List of the sheets if the MS Excel Books in the field (13)
15. Calculation	Calculation of thermodynamic equilibrium, which are defined in the sheet in (14) of the file in (13)

In the example above, the thermodynamic system is defined in the sheet Frn.
The thermodynamic system contains 4 phases: Gas, Slag, Metal, Solid, which exists as separate sheet.
Input data are given in column [B] in the phase sheets.
Calculation results is written by application in the columns [C], [D],[E] . . in the phase sheets.
The Excel sheets are input and output file of the calculations.
MS Excel must be installed in your computer.

When the application is executed without parameters, then you have already to open an MS Excel file, and you can select an open file, as the example above shows.

Several Applications for process simulation and processcontrol useMS Excel tables for data input/output.
Most of the Applications for the simulation can not calculate anyequilibrium state.
Using MS Excel interface, you can integrate Process Calculator forMS Excel (XProCalc.exe) into the software for process simulations, and calculate equilibrium states.

You can calculate also as macro, but you can calculate without macro or assingle application.
When you deactivate macros in MS Excel, you can also run ProcessCalculator for MS Excel using a symbolic link or in another external program.

2. Definition of theThermodynamic System and Calculation

2.1. Definition of the phases of the thermodynamic systems

Every phase must be defined in a separate sheet.
The followingpicture shows, how a phase is defined in the thermodynamic system

Column A:
Cell A1, the state of the phase is given as: (g), (l), or (s)
The cells A2 to A256 contains substance names
After the last substance, the tables should end EOT. All data behindthe cell EOT are not regarded.

Column B: contains input values. In the cell B1, thedimension should be given.
Valid values are: in [mol], in [kg], in [g], in [lb] and for gases alsoin [m³], in [Nm³], in [ft³]
When no any valid dimension is given, the dimensions are regarded as[mol].

Column C: contains output values as calculations result.
In the cell C1, the dimension should be given.
Valid values are: out [mol], out [kg], out [g], out [lb] and for gasesalso out [m³], out [Nm³], out [ft³]
When no any valid dimension is given, the dimensions are regarded as[mol].
All Cells C1 to C(until EOT) are overwritten, when a calculationsucceed.

Column D: contains output concentration values ascalculationresult.
In the cell D1, the dimension should be given
valid values: x, w, w%;
xmeans mol ration,
w isweight ratio,
w% is wait ratio as per cent.

When no any dimension defined, the default output concentrations are in molratio.
All Cells D1 to D(until EOT) are overwritten, when a calculationsucceed.

Column E: contains fugacity (f) of gas substances oractivity(a) of the solid or liquid substances.
All Cells E1 to E(until EOT) are overwritten, when a calculationsucceed.

Column F: Activity or fugacity coefficient of a substance.
When the coefficients are known, you can enter values.
When no any value is given, the value is regarded as 1.
The Cells G1 to G(until EOT) is not overwritten by application.

When a substance can be exist only as pure substance, like soot in combustion processes,
enter -1 or '(1), (number one in parenthesis or Some times may be apostrophe necessary)

Column G: Mass relation of the input values, which reacts in the equilibrium system.
valid values: 0 to 1.
When no any value is given, the value is regarded as 1.
When an invalid value is given, the value is also regarded as 1.

When in column B is written 10 kg for a substance for initial mass and in column G is written 0.25
then the reacting mass is 2.5 kg. the residual mass of 7.5 kg is exists in products without reaction.

Column H. Information of the formation of substances
1: system is conveniently for formation;
-1: Formation is inhibited ;
0: formation is is disabled or inpossible.
(ext): thermodynamic data are extrapolated.

2.2. Selection of the Substances in the Phases from the AsTherDatabase
( See also more detailed example)

You can enter substances in a phase sheet manual. Phase format is given in cap. (2.1.).
You can also select substances from database as following

When you execute XProCalc.exe without parameters or using parameters, press button for thermodynamic system, as the following picture

In the following dialog box, select the elements of the requested substances pressing the buttons for the elements. The selected elements are shown in red colour.

Select the elements of the thermodynamic Press button Accept .

2.2.1. Compounds Selection:
Select a sheet for Conditopn Sheet, in which is defined the thermodynamic system, in following picture Frn

In the main window, press drop down menu [Compounds of ->] and in the Submenu select a Phase ( in the following picture like [slag] ).
The application creates the submenus for phase composition (for gas, slag, metal, solid, . . .) corresponding to the entries for phases in the Condition Sheet ( in the picture above [Frn] ). .

The menu "[Compounds of ->]" is visible, when the selected "Condition Sheet" is a thermodynamic system definition

Left list shows substances in the database. Left list shows already selected substances.
You can add substances by mouse double click or using button [ Select -> ].

When the selection is complete, then press Button [ OK ]

The new selections are added in the phase sheet

The Application never removes a substance from MS Excel tables.
You must remove substances self in the MS Excel sheets, if you want to remove a substance from thermodynamic system.

2.2.2. Clone Compounds Selections:
When you substance selected in a liquid phase like FeO (l), CaSiO3 (l), MnO (l) . . .,
and when you want to select the same substances in a solid phase as FeO (s), CaSiO3 (s), MnO (s),
then select the source phase in the main window as following picture

You can insert the same substances in another phase using Menu item From [source phase] to a [destination phase].
All substances are added in the another phase, when the substances do not already exits.

The menu " Insert Substances" is visible, when the selected "Condition Sheet" is a phase definition.

2.3. Definition of theCalculation Conditions

The calculation conditions temperature and pressure have to be given in a sheet.

A1; eql: calculation conditions for thermodynamic equilibrium
In the Sheet for the condition, in the example in the below picture FurnCond,
B2 ,Temperature value, when dimension of the temperature fails in B1, then °C is valid for temperatures.
B3, Pressure value is in [bar] for const Pressure or Volume [m³] of a gasphase.
When volume is given, then the sheet name of the a gas phase must begiven cell B4 (the first phase must be a gas phase).
B5, Calculation Conditions:
Accepted data: s or g; other values are ignored
g: the solid and liquid phases exist in a system, and the phases separated clearly.
Example: a liquid metal and a liquid slag phase exist in a not-turbulent system. For each phase is: Σai ≈ 1
s: recommended, when the calculation is process model of a turbulent system.
Example: Solid phase and/or liquid metallic phase dispersed in a liquid slag phase.
Calculations using parameter s are based on experience in process modelling of metallurgical processes.
The calculation is carried out for the possible highest entropy of the system, Not in every phase Σai ≈ 1
B4..I4Phases in System : the sheet names are given by users in the cells, which are regarded in the calculation.
The sheets must exist in the same MS Excel file.
The system can contain until 8 Phases, there are until 2 gas-, until 3liquid- and until 3 solid phases can be given.
When the calculation is succeed, then the text "Success" is writtenby XProCalc.exe in the cell B1

The data below the Row 5 are optional parameters

B6, Count: When a calculation executed, the count ofthecalculation is written in the cell B5;
When the number in the cell C6 is higher than the calculationcount, then a following calculation is executed.
The MS Excel file for the following process can bedefined in the cell B10.
The Following Process may be defined in the same MS Excel File or in andifferent MS Excel File.
When you use the same MS Excel file for more than one processes, theconditions should be defined in the separate sheets for each process..

B7 Precision of the calculation result.
The precision shouldbe less than 0.1.
A precision of 0.05 is sufficient.
Default value is0.01.
Range is: 0<[B7]Value<1.

The multiplication by 100 of the given precision value yieldsthe precision value in per cent,
The value 0.02 means a precision of 2%.

When you make a process simulation, the precision valueshould be not less than 0.02.
When you calculate an equilibrium state, the value should be lessthan 0.02.

An exact calculation of the equilibrium state oftencauses higher difference of the real systems.
When a process simulation is intended. The value of the precisionshould correspond nearly to the precision of the inputs values.

B8 Number iteration steps: The thermodynamicequilibrium iscalculated iterative.
When no any solution is found until the giveniteration steps, the calculation is broken.
The values should be lessthan 100000.

B10: The Filename and the sheet name for the conditionsofthe following calculation is given in Cells B10 and C10.
File Name can be given full path
|C:\MyDocuments\Projects\Calculation\system2.xlsx|

or relative path to the current file like following.
|..\OtherProjects\system2.xls|

when the file is already open, you can enter only the filename without path
|System2.xls|

Such calculation is useful, when one ore more conditions orinputdata in the thermodynamic system is changed in depend of thecalculations count.
Following calculation is run, when the value is more than zeroin the cell C6

The following example shows, that the temperature is varied from 300°C to 1000°C by steps of 100°C in depend of the calculations count in the cells B6 and C6. 8 Calculations are carried out.

The following example shows, that the systems in the filesFurnace.xls and Cleaning.xls are calculated.
A Following calculations can be carried out, when the value in B6 isequal to C6 or less than C6 .

B13, Sheet name for data records defined in the Cell B13
When you calculate varying parameters, you can record the selected data in the given sheet name. in the cell B13.
After each calculation, the data in the cell B14 and the bellows B14 iswritten in the sheet for data record in the rows corresponding to the calculation count.

.In the example above left , the sheet for data record is in the sheet "graph"
In the example above right, the sheet for data record is in the sheet "record"
More information is
4.3. Data capture and recording using calculations
4.4. Graphic chart of the calculation result

Important for macro, calculations using link or using MS Windows API command ShellExecute, ShellExecuteEx:
When XProCalc.exe executed using parameter, then the condition sheet name is given after the parameter -c:
Example:
-x: C:\AsTher\projects\Furnace.xls -c: FurnCond

2.4. Execute Calculation

When Process Calculator for MS Excel runs, in the main window
(1): Select MS Excel file
(2): Select the Condition sheet
(3): Press button Calculations

Calculation results are written in the columns for calculation thermodynamic equilibrium:
C: output values
D: output concentrations
E: Activity or fugacity

3. Possible Errors and Trouble Shooting

3.1. Check List, when a calculation is not carried out

Thermodynamic system must be defined in a sheet in MS Excel, see also 2.3. Definition of the Calculation Conditions

3.1.1. In the cell [A1], eql or rcl must be written.
eql: calculation of an equilibrium
rcl: inverse calculation of an equilibrium state

3.1.2. Temperature and pressure have to given in the cells [B2] and [B3]

3.1.3. Thermodynamic system must be contains at last one phase.
The phases are defined in separate sheets.
The sheet names of the phases are written in the cells [B4], [C4], [D4] . . . [I4].
Maximum 8 Phases are permitted.
When a compound exists as pure substance, a separate sheet is not necessary, you can enter in the column for ac [F] -1(minus one)
In the Cell [A1] in the each sheet, the state must be given, (g) or (l) or (s).
Phase sheet must be end EOT
3.1.4. All errors are written in the message window

3.2. Behaviour of the MS Excel

When MS Excel was not open by user and Process Calculator is executed using parameters,
then Process Calculator opens MS Excel in background.
The calculation results are written in theMS Excel file, the file is saved und MS Excel will be closed.

When MS Excel was alreadyopen by user, then ProcessCalculator shows the given MS Excel file in the active MS ExcelWindow.
The results are written in the MS Excel file but the file is not savedby Process Calculator.
When you are going to close MS Excel, you will be asked by MS Excel, if you want to save the changes.

3.2.1. MS Excel does usually not permit more than one access at the same time.
When you edit a cell in a sheet (when a cell getsfocus), the application Process Calculator for MS Excel(XProCalc.exe) can not read or write in the MS Excel file. When you areediting a cell the MS Excel file and execute XProCalc.exe, then an error can be occurred.

When automatic save in every (i.e. 10 minutes) is activated in MS Excel (MS Excel Menu Extras -> Options) , read and write is not possible while saving.
You can see error massage, that the data exchange not possible.

3.2.2. When more than one MS Excel applications run.
Several MS Excel Versions ore Multiple Document Application. You can in a MS Excel Window more than one MS Excel File open. Following picture shows two MS Excel windows. XProCalc.exe can access to only one instance of the MS Excel windows. You can see in the Task Manager of the MS Windows, how many MS Excel windows are open.

Execute Process Calculator for MS Excel(XProCalc.exe) and press button to show the MS Excel, you can see, which MS Excel Window (instance) is accessed by Process Calculator for MS Excel. The MS Excel window can be shown, even if the window was hidden.

3.2.3. When no any MS Excel window is open
When you execute XProCalc.exe using parameter as following,
-x:C:\AsTher\projects\Furnace.xls -c: FurnCond -s:
and no any MS Excel window is open, XProCalc.exe execs MS Excel in the background, you can not see
Furnace.xls

You can avoid the problem, when you execute MS Excel before XProCalc.exe is executed.

3.3. when the mass-conservation is not possible, the calculation willbe terminated. For example, if elementaryoxygen (O2 (g) or O (g) ) does not exist ina system consisting of the elements H and O, when only the substances H2(g) and H2O(l) for the calculation selected, the calculation is impossible for 1 bar and 1000 °C. Calculations are broken .
To avoid this, it isrecommended to include first time all possible substances into thecalculation. You can deselect substances from the calculation system,when it is secure, that the deselected substances can not be exist inthe system.
Height number of substances causes long calculation time andimprecision. The thermodynamic data set of the rare substancesmay be some times approximated. It is also difficult to overview.
Low number of substances causes fast calculation time. It is easy tooverview. But the calculation may be incorrect, because thesystem may be not complete.
An optimum is often individual to decide.

3.8. Erroneous calculation can be caused by the incomplete definition of the system. The system can be influenced by mass of the gaseoussubstances, although these substance can not take in any reaction. Theresults of the calculation will be is different in a system consistingof CaO, CaCO3, CO and N2, when the mass of N2 is different, although N2does not react.

4. Advanced options

4.1. State functions Cp, H, G, S and Energy Balance

Youcan get the values of the state functions in the column [I] and/or [J].
When you enter in the Cell [I 1], [J 1] one of the following chars,
For Specific heat: Cp or Cp[J/mol K] or Cp[J/g K] or Cp[kJ/kg K] . . .
For Enthalpy: H or H[J/mol] or H[J/g] or H[kJ/kg] . . .
For Entropy: S or S[J/mol K] or S[J/g K] or S[kJ/kg K] . . .
For Free energy: G or G[J/mol] or G[J/g] or G[kJ/kg] . . .
For Mol weight: M or M[g/mol]

The temperature and pressure of the state functions corresponds to the value in B2, B3 in the conditions sheet,

The values of the state functions are written in the columns I and J after each calculation.
It is useful, when the temperature of the thermodynamic systems is changed during calculations.

The values of the state function is written only one time in the column [K] and after [K], as the following picture shows
(1) Main window Menu, select State functions
(2) In the following dialog box Select state function, dimension and column to write
(3) Press button "Set"

when no any value exists in the cells I2 to I256.
You enter another value for the temperature in the cells I2 to I256.
When you cut the values from J and paste into columns K orafter K, the calculation time will be faster, because the datawrite/read in MS Excel files costly in terms of time

Corresponding to the data of enthalpy and the mol weight, you can calculate heat balances.

4.2. Element Balance
the distribution of the elements in the substances of the thermodynamic system can be shown in a new MS Excel book

4.2.1. Press button for Element Balance, a dialog box will be shown, in which the element can be selected to balance.
When the button Create Balance is presses, a new MS Excel Workbook is created by application Process Calculator for element balance.
The new created book contains links to the MS Excel book, in which is the calculation of the equilibrium state is carried out.

4.2.2. Possible errors in element balance
The dimension for In-Columns and Out-Columns should be given as [g], [kg], [lb] or [Nm³] in the thermodynamic system.

When the dimensions for In-Columns or Out-Columns are given [l] (liters), [m³] or [ft³] and,
when the temperature of the thermodynamic system is changed, then the element balance is not correct.

The calculated values for input and outputs in the element balance depends of the temperature and pressure of the thermodynamic system,
when the dimensions are [l] (liters), [m³] or [ft³] .

4.3. Inverse calculation of an equilibrium system

When several values of the concentrations are known, the application calculates the other concentrations in an equilibrium system corresponding known concentrations. The possible temperature and/or pressure can be estimated in an equilibrium state corresponding to given conditions or measurements.

When the concentration of the CO2, H2O, N2, NH3 are known as reference measurement in a thermodynamic system consisting of the elements C, O, H, N, the concentration of the other substances with the system elements (like CO, N2O, NO, HCN, CH4 etc.) can be determined.See also Example for inverse Calculation using AsTher Process Calculator for MS Excel

4.3.1. Conditions Sheet
[A1] must be written "rcl". rcl means, that the conditions are used for inverse calculations (recalculation of the thermodynamic system)
The temperature und pressure are written in the condition sheet in the cells [B2] [B3]
Sheet names for the phases of thermodynamic system are written in the cells [B4], [C4], [D4]... [I4],
When no any entry exits in the calls [B5], [C5], [D5], ... [I5],
then:
Column [E]: Measurements or the known concentration, activity, fugacity of the substances are read by the application .
Column [K]: "x" is written, when the corresponding value in column [E] used as reference.
Column [L]: Calculations results are written by application.

You can use another columns for the calculation, when you write the column letter in the Cells [B5] to [I5],
bellow the sheet names of the phase
The letters BDE means:
Colum B in the phase sheets contains values of the references or measurements
Colum D in the phase sheets contains, which references or measurements are to use for the calculation
Colum E is to write the calculation results
When no any data entered, default value is EKL
When DKLM is written, then in the column M is written, if the thermodynamic data is extrapolated.

7.3.2. Phase Sheets
When a concentration or fugacity value in column [E2] to [E256] conducts to reference,
the letter "x" must be written in the corresponding cells [K2] to [K256] in the phase sheets
Calculation results are written in the column [L2] to [L256]

4.3.3 Calculation
when button Calculation is pressed, then the calculation will be carried out
When no any data is written in the cell [B5], [C5],[D5]... [I5],
Default values are:
Column E: are measurement;
Column K: contains references indicators "x";
Column L: calculation results
Column M: information

In the example bellow, the measurements are given in column D.

Calculation Results are written as following.
Green cells: given data by user for the calculation,
Blue cells: written by Process Calculator as calculation result.
The concentration value of Cl2 (g) [D6] used as reference measurement, because the cell [K6] contains "x",
calculated value is written in the cell [L6]. In the Cells [M6] is nothing written by application,
because thermodynamic data of Cl2 (g) is not extrapolated.

4.4. Data capture and recording using calculations

When you calculate the system and vary parameters, you can record the defined data.
The record variables must be given as link, as the following exampleshows.

In the example above:
Variable names are given by user in the cells from [A13] to [A20].
Variable values are written by user as link in the cells from [B13] to [B20].

The definition of the graphic is leaved to user.The rows of the written data in the Record-Sheet (in the example above graph) always correspond to the calculation countin the cell B6 of Conditions-Sheet.

When the calculation count is 0 (zero), then the cells A13 to A20 are written by application in the row A1, A2, .. A8 in the sheet "graph" (Because graph is given by user in the cell cell [B12])

4.5. Graphic chart of the calculation result

Creation of the graphic is leaved to user. The application AsTher Process Calculator for MS Excel does not make graphics.
Following link shows an example for graphics

8.3. Carbon gasification by Water in depends of temperature and pressure, Create graphics using different parameter.

4.6. Visual display of the calculations results

You can display significant data of the calculations in a window.

Data are to write given format in a sheet. The sheet name is given in the [B9] of the conditions sheet.

Column A In the Visualisation sheet
I: Picture name for back ground. Default no any picture
F: Font name. Font size is given in column B, Default system Font
W: Position of the Visualisation-Window on screen given in column E,F,G,H for top, left, width, height. Default no any fixed position.
1....96: Field ID the in the Visualisation-Window.

Column B,C

The Fileds in the visual window contain the strings from [Bn] and [Cn], where n: 1..96

Column D your own comment

Column E, F, G, H
Left: distance of the Field from left site of the window in pixel.
Top: distance of the Field from top site of the window in pixel.
Width, Height : Field dimensions in pixel.

4.7.Calculation Using Parameters or Macro

When the application XProCalc.exe is executed using parameters without -s:,theapplication closes immediately after the transfer of the calculationresult to MSExcel file. You can see only the icon in the MS Windows Task Bar and thecalculation progress, while the calculation runs.

Shell("C:\Programs\AsTher\bin\XProCalc.exe -x: C:\AsTher\Projects\Furnace.xls -c: FurnCond -s:")

Valid parameters are

-x: is always the first parameter. The name of the MSExcelfilefollows -x:
Blanc character or specific character should not be used in the filename.
The application breaks calculation, and shows error message, when thefile does not exist.
Parameter -x: is necessary.

-c: is always the second parameter. After -x:,the nameof the sheet is given, which contains the calculation conditions,
temperature, pressure, and the name of the sheets, which contains thethermodynamic system.

-r: Read only, The calculation will be executed, but noany cellin the MS Excel file is written after the calculation.
The application is not closed.
When the parameter -r: exits, then the parameter -s: takesno any effect.
Parameter -r: is optional

-s: Process Calculator for MS Excel is usually closed,when a calculation is executed using parameters and succeed.
The application will notbe closed, when the parameters contain -s:, even if a calculation is succeed.
You can see messages of the application.
Parameter -s: is optional

-t: Process Calculator for MS Excel is usually not closed, when an error occurs, independent of the parameter -s: is given.
You can force the application to close after a calculations using parameters, independent of the calculation succeed or an error occurred.
When you enter parameter "-t: 15", the application shows calculation state for 15 seconds before termination.
Parameter -t: is optional.
When the parameter -t: is given, and if an error occurred, you my not directly see the error messages.
When the MS Excel book can not be open.
You have to check the calculation count before and after the calculation in the Condition-Sheet [B6].
When the calculation count is the same before and after the execution using parameters, then no any calculation is carried out.

When the Process Calculator for MS Excel (XProCalc.exe)executed without parameters, a widow is shown.
In the window, you can create the parameter string with mouse clicks.

When the Button "Search" is pressed, in the followingdialogbox, you can select a MS Excel file.

After the file selection, the sheets names of the selectedExcel fileare shown in the selection box.
In the selection box "Conditions Sheet", the sheet is toselect, which contains the calculation conditions.

Button "Make ->" creates the parameter string.

Button "Copy" the parameter string is copied to theclipboard.

Button "Calculation" runs immediately XProCalc.exe .
When Read only is not selected, the calculation results arewritten in the MS Excel File.
Important: When you do not select "Don't Close"the applicationisterminatedimmediately after the calculation, when the button "Calculation"is pressedand when no errors are occurred.

Button Help, the help file will be shown.

Button Exit: Only the window is closed. The applicationruns, and you can see the application icon in the taskbar.

8. Examples