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eaim_simon_LA.dat
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+ ============================================================= +
+ INPUT DATA FILE FOR INORGANIC AND ORGANIC AMOUNTS AND OPTIONS +
+ +
+ This text file must be called eaim.dat +
+ +
+ (these notes last edited 28/10/2014) +
+ ============================================================= +
+ +
+ +
+ +
+ This is the input file for E-AIM. +
+ +
+ These notes explain how to enter the input data for problems to be solved by +
+ one of the E-AIM models. The data for each problem must be entered in this file, +
+ on a single line, as a series of integer and real numbers. As many problems can +
+ be entered as necessary (one problem per line). +
+ +
+ The user must also specify which of the E-AIM models is going to be +
+ used for the calculations. +
+ +
+ +
+ The model creates the following output files: +
+ +
+ eaim.rs1 - contains all results for each problem, in a verbose and easy-to- +
+ understand format (the same as the web-based model for 'normal' +
+ output). +
+ +
+ eaim.r2a - output in column format. This file contains P, V, T, RH, the volume +
+ of the aqueous phase (aq) and the moles (n_) of each species there, +
+ the equilibrium partial pressures (p_) of gases, and moles of solids. +
+ +
+ eaim.r2b - output in column format. Contains the total volume and moles (n_) of +
+ each species present in the hydrophobic (organic) liquid phase (li), +
+ if it exists. +
+ +
+ eaim.r3a - output in column format. Contains the following properties of the +
"+ aqueous phase: density, and surface tension; then molalities (m_), mole +"
+ fractions (x_) and mole fraction activity coefficients (f_) of the +
+ species present. Equilibrium partial pressures (p_) of gases are also +
+ listed. +
+ +
+ eaim.r3b - output in column format. Contains the same as eaim.r3a, but for the +
+ hydrophobic (organic) liquid phase, if it exists. + +
+ +
+ eaim.rs4 - the total amounts (moles) of each component ion and/or organic compound +
+ in the system in all forms. So, for example, total ammonium in a system +
+ would be the sum of NH4+ and NH3 in the aqueous phase, NH4+ present in +
+ any ammonium salts, and gas phase NH3. +
+ +
+ eaim.rs5 - this file can be ignored. +
+ +
+ The contents of the five files eaim.r2a to eaim.rs4, above, are similar to the +
"+ results displayed by the web-based E-AIM when it is run for a ""Parametric"" +"
+ calculation (e.g., http://www.aim.env.uea.ac.uk/aim/model2/mod2rhw.php) and +
"+ ""Column"" output is selected. The explanatory notes provided at the end of +"
+ the results for these calculations of the web-based model may be helpful in +
+ understanding the files. +
+ +
+ +
+ Error messages are written to the file eaim.rs1, so if processing stops +
+ unexpectedly, look in that file (at the end). Detailed instructions for +
+ the input are given below in sections 1 to 5. Note that, for systems +
+ that only contain inorganic compounds, section 3 (on organic compounds) +
+ can be ignored. +
+ +
+ Do NOT alter these notes, which are ended by a row of '####'. +
+ +
+ +
+ +
+ +
+ 1. SPECIFY THE INORGANIC MODEL (I, II, III, or IV) +
+ ================================================== +
+ +
+ The first piece of information that must be provided by the user following +
+ these notes is the name of the E-AIM model to be used, which corresponds +
+ to those on the website (http://www.env.uea.ac.uk/aim/aim.php): +
+ +
+ Model I : H+ - SO42- - NO3- - Cl- - Br- - H2O (<200 to 330 K) +
+ Model II : H+ - NH4+ - SO42- - NO3- - H2O (<200 to 330 K) +
+ Model III: H+ - NH4+ - Na+ - SO42- - NO3- - Cl- - H2O (298.15 K only) +
+ Model IV : H+ - NH4+ - Na+ - SO42- - NO3- - Cl- - H2O (<263 to 330 K) +
+ +
+ The model name must be entered after the ':' at the end of the following +
+ line, which can be found just above the row of '####' that marks the end +
+ of these notes and the start of the input data: +
+ +
+ Enter the model name (Model I, Model II, Model III, or Model IV): +
+ +
"+ Thus, for example, if Model II is needed then ""Model II"" (without quotes) +"
+ should be entered on the line, after the semi-colon. (NB: the above copy of +
+ the line is altered so that it is not read by E-AIM instead of the real input +
+ line.) +
+ +
+ +
+ +
+ 2. ENTER THE INORGANIC AMOUNTS AND OPTIONS: +
+ =========================================== +
+ +
"+ Each line of input following the model name, and row of ""####"" that ends these +"
+ notes, specifies an individual problem to be solved, and contains: +
+ +
+ * temperature (K) +
+ * system pressure (generally set this to 1.0 atm.) +
+ * system volume (generally set to 1.0 m^3) +
+ * water case number (1, 2 or 3) +
+ * water dissociation option (-1, 0 or 1), +
+ * the fixed RH (as a fraction) or total moles of water depending on the +
+ value of the water case +
+ * the numbers of moles of ions and NH3 +
+ * integers giving options related to the solid phases and trace +
+ gas equilibration. +
+ * amounts of user-specified organic species (properties are entered +
+ in the eaim.org file), followed by 6 groups of integer options which +
+ control their behaviour. +
+ +
+ Example input values for a single problem are given below. For inclusion here, the +
+ line below has been split into two, and the letters beneath each number are for +
+ explanatory purposes and are not part of the input data. +
+ +
+ 298.15D0 1.000 1.000 1 0 0.420 1.0 2.0 0.0 1.0 1.0 +
+ a b1 b2 c1 c2 d e f g h i +
+ +
+ 0.0 0.0 0.0 0.0 3 3 3 3 3 0 +
+ j k l m n o p q r s +
+ +
+ +
+ The meaning of each value is now described: +
+ +
+ a - temperature (K). Valid range is 180 K to 330 K. +
+ +
+ b1 - system pressure (here 1 atm). It is recommended at present that this +
+ value is left unchanged. +
+ +
+ b2 - system volume (here 1 cubic metre). +
+ +
+ c1, d - water case (c1, integer) and associated value (d, real). c1 = 1 means +
+ that the relative humidity of the system is to be fixed to the value of d, +
+ which in this example is 42% (specified as a fraction). +
+ +
+ Alternative water options are case c1 = 2, in which case d must be the total +
+ number of moles of water in the system. Here the program will solve for the +
+ equilibrium distribution of water and will give the calculated RH as an output. +
+ For c1 = 3, d is again the total number of moles of water in the system, but in +
+ this case it is not allowed to partition into the vapour, and remains in the +
+ condensed phase as a liquid, ice, or water of hydration. +
+ +
+ c2 - this is the water dissociation option. A value of -1 means that +
+ dissociation is not calculated for any input conditions. A value of zero means +
+ that if both numbers of moles of H+ and OH- are zero on input, then H2O +
+ dissociation will remain off, and neither ion will be a variable in the +
+ calculations. If either H+ or OH- is present on input, then the other will be +
+ made a variable and water dissociation will be on. A value of 1 means that +
+ water dissociation will always be calculated, and both H+(aq) and OH-(aq) +
+ will be made variables in the calculation, even if their input amounts are zero. +
+ +
+ e-m - these values are, in order, the numbers of moles of +
+ H+, NH4+, Na+, SO4=, NO3-, Cl-, Br-, OH- and NH3 present (see above for valid +
+ valid combinations of the species for the E-AIM different models). +
+ +
+ n - this controls how gas phase HNO3 is treated by the program. A value +
+ of '3' means that it is assumed not to occur, hence all NO3- (and associated H+) +
+ remain in the condensed phase(s). A value of '4' means, again, assume no +
+ formation of HNO3(g) but report its equilibrium partial pressure over the liquid +
+ phase (if it exists, and also contains both H+ and NO3-). A value of '0' means +
+ that HNO3(g) can be formed and will be partitioned between the phases if +
+ the ions are present. No other values of n are permitted. +
+ +
+ o - as n above, for the gas HCl. +
+ +
+ p - as n above, for the gas NH3. +
+ +
+ q - as n above, for the gas H2SO4. +
+ +
+ r - as n above, for the gas HBr. +
+ +
+ s - the number of solids whose options are to be individually entered. In the +
+ above example, s is zero, which means that the program will look for all the +
+ possible solids that can form and include them in the equilibration. +
+ +
+ If s is equal to 1 or more, then it must be followed by the reference numbers +
+ and associated option values (both integers) of the s solids to be treated +
+ specially. For example, '1 10 3' instead of '0' would mean: +
+ * 1 solid phase +
+ * reference number = 10 (i.e., (NH4)2SO4)) +
+ * option = 3 (means exclude from calculation). +
+ +
+ The only other available option value is '4', which means exclude from the +
+ calculation but report the saturation ratio. +
+ +
+ Another example, '2 10 3 13 4' instead of '0' means: +
+ * 2 solids +
+ * 1st solid reference number = 10 (i.e., (NH4)2SO4) +
+ * 1st solid option = 3 (means exclude from calculation). +
+ * 2nd solid reference number = 13 (i.e., NH4NO3) +
+ * 2nd solid option = 4 (means exclude from calculation) +
+ +
+ +
+ Reference numbers of all the solids in the model are given below: + +
+ +
+ Ref: Solid Ref: Solid Ref: Solid +
+ 1 H2O(ice) 10 (NH4)2SO4 18 Na2SO4 +
+ 2 H2SO4 11 (NH4)3H(SO4)2 19 Na2SO4.10H2O +
+ 3 H2SO4.H2O 12 NH4HSO4 20 Na3H(SO4)2 +
+ 4 H2SO4.2H2O 13 NH4NO3 21 NaHSO4.H2O +
+ 5 H2SO4.3H2O 14 2NH4NO3.(NH4)2SO4 22 NaHSO4 +
+ 6 H2SO4.4H2O 15 3NH4NO3.(NH4)2SO4 23 NaH3(SO4)2.H2O +
+ 7 H2SO4.6.5H2O 16 NH4NO3.NH4HSO4 24 Na2SO4.(NH4)2SO4.4H2O +
+ 8 HNO3.H2O 17 NH4Cl 25 NaNO3 +
+ 9 HNO3.3H2O 26 NaNO3.Na2SO4.H2O +
+ 27 NaCl +
+ 28 HCl.3H2O +
+ 29 HNO3.2H2O +
+ 30 NaCl.2H2O +
+ +
+ +
+ +
+ +
+ 3. USER-SPECIFIED ORGANIC AMOUNTS AND OPTIONS: +
+ ============================================== +
+ +
+ The following quantities are entered, in the order given below, for each +
+ of the N organic solutes specified in the eaim.org file. They should come +
+ after the last of the inorganic options for the problem, on the same line. +
+ (If there are no organics, this entire section can be ignored.) +
+ +
+ A. moles of each solute, (for organics 1 -> N) +
+ B. gas options, (1 -> N) +
+ C. solid options, (1 -> N) +
+ D. mixed solid options, (1 -> N) +
+ E. dissociation options, (1 -> N) +
+ F. liquid/liquid equilibrium options (1->N) +
+ G. organic salt options (1 -> 0) +
+ +
+ The integer options values for items A to F above are as follows: +
+ +
+ 0 - allow the gas/solid/mixed solid to form, the dissociation (of +
+ organic acid or base) to occur, or the liquid/liquid equilibrium +
+ to be calculted if the appropriate quantities have been set in the +
+ eaim.org file. For example, if a value of the vapour pressure or Henry's +
+ law constant has been specified then if the option value is 0 +
+ the compound will be allowed to partition into the gas phase. +
+ If the thermodynamic quantity has *not* been specified then the +
+ option value will have no effect, and can safely be left at zero. +
+ In the case of dissociation, of an organic acid or base, a value of +
+ 0 means that the program will calculate the equilibrium. +
+ +
+ 3 - prevent (switch off) gas/solid/mixed solid/dissociation, or a +
+ liquid/liquid equilibration, from occuring. So, to use the above +
+ examples, a value of 3 for the gas option of the organic prevents it +
+ partitioning into the gas phase even if the compound has been assigned a +
+ Henry's law constant or vapour pressure. For liquid/liquid equilibrium this +
+ option constrains any compound that would otherwise be able to partition +
+ between both liquid phases to exist *only* in the aqueous phase. +
+ +
+ 4 - this option value has the same effect as a value of 3, but the equilibrium +
+ vapour pressure or solid saturation ratio will be calculated +
+ and included in the output. +
+ +
"+ The ""mixed solid"" formation option, item D, should be set to 3 (ie., switched +"
+ off) as this feature has not been developed and tested. Note: currently this +
+ option is reset to 3 internally in E-AIM, and the user input is ignored. + +
+ +
+ Item G, the organic salt options: The model is able to calculate the formation +
+ of aminium sulphate, nitrate, and/or chloride salts in systems containing amines +
+ (that have been neutralised to aminium ions by H+) and the three inorganic anions. +
+ (Of course the user must also have entered the appropriate equilibrium constants +
+ in eaim.org.) The options for all three salts are represented by a single integer +
+ as follows. The option value itself is the sum of the following codes: +
+ +
+ 1 - switch off formation of aminium sulphate salt +
+ 2 - switch off formation of aminium nitrate salt +
+ 4 - switch off formation of aminium chloride salt +
+ +
+ So, if the formation of all three salts is to be switched off then the integer +
+ option value is 1 + 2 + 4 = 7. If only the sulphate and chloride salts are to +
+ be switched off then the option value will be 1 + 4 = 5. If only the chloride +
+ salt is to be switched off then the value of the option is 4. If all salts are +
+ to be allowed to form then the option value is 0 (zero). This value (i.e., 0) +
+ shoudl also be used when the organic is not an amine and this option is therefore +
+ irrelevent. +
+ +
+ Here is an example of how to input the organic amounts and options: +
+ +
+ Below is input needed (i.e., following item 't' in section 2 above) for +
+ a system containing 2 organics (1.0 mole of the first, and 2.5 moles of the +
+ second). The first organic is an amine (and can form solid sulphate, nitrate, and +
+ chloride salts). Partitioning of the first organic into the gas phase is switched +
+ off, as is the aqueous phase dissociation of the second. The formation of the +
+ aminium nitrate salt (for the first organic only) is switched off: +
+ +
+ 1.0 2.5 3 0 0 0 0 0 0 3 0 0 2 0 +
+ A B C D E F G +
+ +
+ The letters indicate which pairs of numbers correspond to items A-G above. +
+ +
+ +
+ +
+ +
+ 4. EXAMPLE OF A SYSTEM CONTAINING BOTH INORGANIC AND ORGANIC COMPOUNDS +
+ ====================================================================== +
+ +
+ The line of input below specifies a chemical system containing 0.1 mol m-3 of +
+ H2SO4, 0.15 mol m-3 of (NH4)2SO4, and three organic compounds for which the amounts +
+ are 0.05 0.075 and 0.9 mol m-3. The thermodynamic properties of the three organic +
+ compounds must be specified in file eaim.org, and the details of how to do this are +
+ described in the header of that text file. +
+ +
+ In this system we fix the RH at 0.55 (55%), and prevent the partitioning of H2SO4 +
+ from the condensed phase into the gas phase. We also switch off the formation of +
+ the solid salt NH4HSO4(s). The second organic compound is an acid, which +
+ dissociates in the aqueous phase, and in this calculation we prevent the +
+ dissociation from occurring (ie, we switch it off). Finally, for this example, the +
+ third organic compound is an amine and the formation of aminium sulphate salt is +
+ also switched off. +
+ +
+ Here is the single line of input, split into three parts: +
+ +
+ +
+ 298.15D0 1.000 1.000 1 0 0.55 0.2 0.3 0.0 0.25 0.0 +
+ a b1 b2 c1 c2 d e f g h i +
+ +
+ 0.0 0.0 0.0 0.0 0 0 0 3 0 1 12 4 +
+ j k l m n o p q r s +
+ +
+ 0.05 0.075 0.09 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 1 +
+ <----- A -----> <-B-> <-C-> <-D-> <-E-> <-F-> <-G-> +
+ +
+ The letters below each section of the line are not part of the data, but are added +
+ here to help the user refer to the notes and definitions above. +
+ +
+ +
+ +
+ +
+ 5. FINAL INSTRUCTIONS +
+ ===================== +
+ +
+ Do NOT alter the lines that end these notes, up to & including the row of +
"+ '####', except for the name of the required model. Enter the name after the "":"". +"
+ The data for the problem(s) to be solved must begin after the line of '###'. +
+ Enter as many problems (one per line) as needed. The program will continue running +
+ until the end of file is reached (or an error occurs). Error messages can be found +
+ in the eaim.rs1 file, so if processing stops unexpectedly, look in eaim.rs1 +
+ first. +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++
Enter model name (Model I, Model II, Model III, or Model IV): Model II
++
########################################################################################