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  2. Thermodynamic property estimation software BIOVIA COSMOtherm (Molsis Co., Ltd.)

Thermodynamic property estimation software BIOVIA COSMOtherm
Molsis Co., Ltd.

About This Product

■Summary

BIOVIA COSMOtherm is thermodynamic physical property estimation software that uses the physical property estimation method COSMO-RS method. You can estimate various equilibrium physical properties such as vapor pressure and partition coefficient of any compound or mixed solution. The COSMO-RS method used in BIOVIA COSMOtherm calculates the chemical potential of molecules in a solution based on surface charge information of molecules obtained through quantum chemical calculations and molecular statistical mechanics. Then, various equilibrium thermodynamic properties are calculated using the obtained chemical potential. As an option, BIOVIA COSMObase, a database containing charge distribution data of about 12,000 types of organic compounds including various solvent molecules, is also available, which can save you the trouble of quantum chemical calculations.

■Basic functions BIOVIA COSMOtherm can calculate the following physical properties.

・Calculation of vapor pressure ・Calculation of boiling point ・Solubility calculation ・Calculation of gas solubility ・Calculation of activity coefficient ・Calculation of Henry constant ・Calculation of partition coefficient (log P) ・Calculation of acid dissociation constant (pKa) ・Calculation of two-phase equilibrium in multicomponent systems ・Coordination with state equation ・Prediction of critical constant ・Prediction of flash point ・Calculation of multicomponent multiphase equilibrium ・Calculation of density and viscosity ・Similarity calculation ・Calculation of interfacial tension and interfacial free energy ・Calculation of reaction equilibrium constant and reaction free energy ・Support for polymer molten state ・Calculation of various properties of ionic liquids ・Calculation of mesoscale parameters ・Screening function

■Adaptation examples

・Vapour-liquid equilibrium prediction ・Liquid-liquid equilibrium prediction ・Solid-liquid equilibrium prediction ・Cocrystal screening ・Estimation of physical properties related to micelles ・Estimation of physical properties related to molecular membranes and cell membranes

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    Thermodynamic property estimation software BIOVIA COSMOtherm

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1 Models of Thermodynamic property estimation software BIOVIA COSMOtherm

Image Part Number Price (excluding tax) Operating environment CPU

BIOVIA COSMOtherm

Available upon quote

Microsoft Windows 10/11
RedHat Enterprise Linux 8.1 or later
Mac OS 11.7 or later

Limited to Intel or AMD 64-bit CPUs

About Company Handling This Product

Molsis Co., Ltd.

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