BIOVIA COSMOtherm
BIOVIA COSMOtherm is an advanced COSMO-RS implementation that combines quantum chemistry and thermodynamics to predict thermodynamic properties of liquids. It calculates the chemical potential of molecules in pure or mixed liquids across variable temperatures, enabling the prediction of properties such as solubility, partitioning, vapor pressure, and phase diagrams. Unlike other methods, COSMOtherm applies thermodynamically consistent equations to predict properties as functions of concentration and temperature. Key features include the ability to predict solubility of liquids, solids, and gases; activity coefficients; two-phase partitioning (e.g., LogP); phase behavior; vapor pressures; free energy of solvation; pKa; energy of transfer to liquid-liquid interfaces; micelle and membrane partitioning; and interfacial tension. COSMOtherm offers an easy-to-use graphical interface and a command-line version for seamless integration into existing workflows.
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FactSage
FactSage is a comprehensive thermochemical software and database package developed jointly by Thermfact/CRCT (Montreal, Canada) and GTT-Technologies (Aachen, Germany). It integrates thermochemical packages, resulting from over 20 years of collaborative efforts. It comprises a series of information, database, calculation, and manipulation modules that access various pure substances and solution databases. FactSage is utilized by numerous industrial, governmental, and academic users in fields such as materials science, pyrometallurgy, hydrometallurgy, electrometallurgy, corrosion, glass technology, combustion, ceramics, and geology. Users have access to thermodynamic data for thousands of compounds, as well as evaluated and optimized databases for hundreds of solutions, including metals, oxides, slags, mattes, salts, and aqueous solutions.
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Avizo Software
Thermo Scientific Avizo Software is a reliable and versatile solution for 3D visualization, analysis, and measurement of features of interest from imaging data, helping scientists and engineers convert multi-dimensional microscopy and CT images into actionable information. From advanced materials research to fully automated QA/QC workflows, Avizo Software enables users to discover deeper insights into materials and processes by turning complex image data into quantified parameters and meaningful understanding. It combines AI-driven image segmentation, image enhancement, denoising, and traditional analysis tools to accurately interpret and measure key sample features. Users can overlay and register multiple imaging and spectroscopy data types, regardless of format or resolution, then visualize results in multi-channel mode for correlative analysis.
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Khimera
Khimera is used to calculate the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and gas-solid phases boundary. The primary users are researchers and engineers, involved in kinetic model development as well as thermodynamic and kinetic modeling for chemical engineering, combustion, catalysis, metallurgy, and microelectronics areas. Khimera ideally fits the needs of multi-scale modeling providing the link between fundamental molecular properties of individual molecules and mesoscale ensemble-averaged characteristics of the reactive medium: thermodynamic and transport properties as well as rates of chemical reactions. All the models can use the results of quantum-chemical simulations as an input, thus providing the possibility to recover properties without any experimental input from the user side.
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