December 2025 release

Simulis Thermodynamics 2.0.48

• A new cubic equation of state model has been added: the Patel-Teja equation developed by Patel and Teja in 1982. It uses three pure-component parameters a_i, b_i et c_i , calculated from critical temperature, critical pressure, and the zeta_c parameter. The alpha function introduces an additional parameter F_i​. In total, 4 pure-component parameters are required. If not provided by the user, F_i​ and Zeta_C_i can be estimated from the acentric factor.
• This model extends the applicability of cubic equations of state to mixtures containing polar molecules. Here are examples given with this model for n-butane / CO2 and ethanol / propyl acetate mixtures.
• The Patel-Teja equation of state is also available in Valderrama’s version (1990). The modification concerns the calculation of parameters F_i, Omega_A, Omega_B and Omega_C, which are estimated from the acentric factor and critical compressibility factor.
• The Panagiotopoulos & Reid mixing rule has been added. It improves phase equilibrium calculations for polar mixtures. An example shows equilibrium constants for a Hydrogen sulfide / n-Nonane mixture as a function of pressure at different temperatures using this rule combined with Patel-Teja.
• The GC-PPC-SAFT Carnot model has been added, based on the Carnot library from IFP Energies nouvelles. The algorithm and parameters have been revised to improve representation of vapor-liquid, liquid-liquid and vapor-liquid-liquid equilibria for systems including oxygenated molecules or CO2.
• As an example, here are the vapor-liquid-liquid equilibria for the binary methanol/n-heptane mixture at atmospheric pressure.
• A new standard database is now available (the Standard 2025), it contains nearly 2400 compounds.
• Component properties have been reorganized for better structure.
  From now on, three main categories stand out:-Physico-chemical properties-Thermodynamic models parameters-User properties
• In terms of physicochemical properties, each compound has its own characteristics:-Identification (e.g., name, CAS number, chemical formula, SMILES, etc.)-Molecular (e.g., molar mass, dipole moment, Van der Waals area and volume, etc.)-Phase change (e.g., normal boiling point, melting point, critical properties, etc.)

  -Thermochemistry (e.g., standard enthalpies, Gibbs free energy, entropies of formation)

  -Liquid phase (e.g., reference liquid molar volumes)

  -Electrolytes (e.g., charge, Born characteristics, dielectric constant)

  -Polymers and segments (e.g., segment type, degree of polymerization)

  -Combustion, security and toxicity (e.g., LHV, HHV, explosive limits, flash point)

  -Temperature-dependent properties: These are the correlations used for vapor pressure, densities, specific heats, viscosities, etc.

• A folder now contains all pure-component parameters for thermodynamic models:‒One folder for group decompositions for each predictive model in Simulis Thermodynamics.‒Another folder for equation-of-state parameters, including subfolders for cubic EoS (Mathias-Copeman coefficients, Twu coefficients, volumetric translation parameter) and others (SAFT, CPA, etc.).‒A final folder for pure-component parameters for activity coefficient models (COSMO files, Hansen, NRTL-SAC, Flory-Huggins parameters, etc.).
• The database containing reaction constants and parameters of solvent/solvent and solvent/ion pair for the eNRTL model has been enriched
  In particular, the chemical reactions of strontium chloride, barium sulphate and strontium sulphate have been added.
  More than 250 solvent/solvent binary interaction parameters have been added.About fifteen solvent/ion pair ternary interaction parameters have been added, in particular with Barium, Calcium, Strontium, Lithium and Potassium ions.
• These additions allow representation of new mixtures, such as water/strontium chloride or dimethyl carbonate/ethyl methyl carbonate, commonly used as solvents in batteries.
• The use of user reactive model file has been simplified and is directly accessible from the interface of the calculator. The use of this new feature is detailed in the Getting Started tutorial n°11.
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BatchReactor 2.0.7

• It is no longer necessary to systematically provide temperature and/or pressure alarms. Checkboxes allow you to activate and define them if the user wishes.
• To minimize errors, the default event is now “Time spent since the beginning of the step” instead of “Time spent since the beginning of the simulation”.
• At the end of the simulation, the last event is displayed. It corresponds to the event at the end of the last step.
• It is now possible to stop the creation of the report during its generation. This minimizes the waiting time if the simulation has not been successful.
• A new example has been created.The new example is: “Solvent change”, that illustrates the possibility of replacing an initial solvents mixture by an almost pure solvent, by alternating heating and feeding phases.
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BatchColumn 2.0.7

• The connection of a feed or a tank on the column has been improved to better distinguish the feed/tank stage from the graphical location of the connection. Once the connection has been made between the feed and the column or between the column and the tank, a window appears allowing you to:
  • Choose the graphical location of the connection, with the red target being a preview of the connection.
• The “Connection to boiler” option allows you to connect a feed / tank directly to the boiler.
• To minimize errors, the default event is now “Time spent since the beginning of the step” instead of “Time spent since the beginning of the simulation”.
• It is now possible to stop the creation of the report during its generation. This minimizes the waiting time if the simulation has not been successful.
• A new example has been created. The new example is: “Solvent regeneration”, that presents a scenario to allow the separation of methanol, acetone, dichloromethane and diacetone alcohol.
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ProSim DAC 3.7.11

• 5 new adsorption isotherms have been added: Generalized Toth, GAB (Guggenheim – Anderson – de Boer), Freundlich-Langmuir, Redlich-Perterson and User (interpreted). They are described in the following slides.
• The Generalized Toth isotherm has been added. It includes temperature dependance. It is used, among other, for CO2 in direct adsorption of CO2 for air applications (DAC).
• The GAB (Guggenheim – Anderson – de Boer) isotherm has been added. It includes temperature dependance and an analytical primitive (this helps the numerical solving if the IAS/RAS adsorption thermodynamic model is used). This isotherm is used, among other, for water in direct adsorption of CO2 for air applications (DAC).
• The Freundlich-Langmuir isotherm has been added. It includes temperature dependance and an analytical primitive (this helps the numerical solving if the IAS/RAS adsorption thermodynamic model is used). This isotherm is used, among other, in the case of MOF.
• The Redlich-Perterson isotherm has been added. It includes temperature dependance.
• The User (interpreted) has been added. It allows to code its own adsorption isotherm in VBS. Thus, there is no more limitation regarding the model of adsorption isotherm in ProSim DAC. It’s also possible to code the spreading pressure and the derivatives corresponding to ease the numerical solving if the IAS/RAS thermodynamic adsorption model is used.
• 2 models for the calculation of the enthalpies of adsorption have been added: the Clausius-Clapeyron model and the User (interpreted) model. They are detailed in the following slides.
• The Clausius-Clapeyron method has been added to calculate the enthalpy of adsorption from the corresponding adsorption isotherm of the compound. This method is available for all adsorption isotherms having a temperature dependance. It’s not available for the Toth isotherm because there is no analytical solution, nor for the User (interpreted) because, it’s not possible, a priori, to know if an analytical solution is available.
• The User (interpreted) enthalpy of adsorption model has been added. It allows to code its own model for the calculation of the enthalpy of adsorption in VBS.
• The “Stampi – Bombelli” model has been added as new adsorption thermodynamic model. This model is classically used in the modeling of direct CO2 adsorption from air (DAC). It allows to take into account the effect of the air humidity on the adsorption of CO2. This model is more specifically developed to correct two of the parameters of the generalized Toth isotherm by a function of the adsorbed quantity of water.
• A new example has been created.The new example is: “H2-D2 cryosorption”, that deals with the cryosorption of mixtures of hydrogen isotopes for the recycling of the tritium generated in the blanket of a deuterium-tritium fusion reactor.
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