Linux4Chemistry (Posts about Thermodynamics)https://linux4chemistry.github.io/enTue, 26 Sep 2017 21:27:24 GMTNikola (getnikola.com)http://blogs.law.harvard.edu/tech/rssBIGMAChttps://linux4chemistry.github.io/posts/bigmac.htmll4c<p>BIGMAC stands for Beyond Impressive Goals of Mechanical Artificial Computations. It uses Configurational Bias Monte Carlo (CBMC) to compute thermodynamic properties of flexible molecules. It has been used to study the adsorption behavior of linear and branched alkanes in zeolites and the vapour-liquid equilibrium of linear and branched alkanes.</p>FortranGPLThermodynamicshttps://linux4chemistry.github.io/posts/bigmac.htmlSun, 03 Mar 2013 23:00:00 GMTCanterahttps://linux4chemistry.github.io/posts/cantera.htmll4c<p>Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. You can use Cantera from Python or Matlab to handle problems in areas such as combustion, flame structure, detonations, electrochemical energy conversion, fuel cells, aqueous electrolytes, plasmas and thin-film deposition.</p>BSDC++PythonReactionsThermodynamicshttps://linux4chemistry.github.io/posts/cantera.htmlSun, 03 Mar 2013 23:00:00 GMTChemApphttps://linux4chemistry.github.io/posts/chemapp.htmll4c<p>ChemApp provides the powerful calculation capabilities of ChemSage in the form of a programmer's library. It consists of a rich set of subroutines which provides all the necessary tools for the calculation of complex multicomponent, multiphase chemical equilibria and the determination of the associated energy balances. ChemApp <i>light</i> is the free version of ChemApp, giving you almost the same functionality as the regular version of ChemApp.</p>Thermodynamicshttps://linux4chemistry.github.io/posts/chemapp.htmlSun, 03 Mar 2013 23:00:00 GMTCOSMOthermhttps://linux4chemistry.github.io/posts/cosmotherm.htmll4c<p>COSMOtherm provides realistic solvation thermodynamics based on quantum chemical calculations.</p>CheminformaticsThermodynamicshttps://linux4chemistry.github.io/posts/cosmotherm.htmlSun, 03 Mar 2013 23:00:00 GMTGibbshttps://linux4chemistry.github.io/posts/gibbs.htmll4c<p>Gibbs perfoms Gibbs-ensemble simulations with cavity-biased insertion to determine the densities of coexisting liquid and vapor phases in equilibrium with each other.</p>Thermodynamicshttps://linux4chemistry.github.io/posts/gibbs.htmlSun, 03 Mar 2013 23:00:00 GMTKhimerahttps://linux4chemistry.github.io/posts/khimera.htmll4c<p>Khimera is a software tool for the estimation of thermodynamic properties and kinetic rate parameters based on results of quantum-chemical calculations (supports GAMESS, Gaussian, Jaguar, ADF). Reactor models included in KHIMERA help to create and test the mechanism of chemical processes.</p>Quantum MechanicsReactionsThermodynamicshttps://linux4chemistry.github.io/posts/khimera.htmlSun, 03 Mar 2013 23:00:00 GMTMMChttps://linux4chemistry.github.io/posts/mmc.htmll4c<p>MMC is a Metropolis Monte Carlo program for the simulation of molecular assemblies in the canonical, grand-canonical and isothermal-isobaric ensembles employing several convergence acceleration techniques (e.g., force-biased displacement, extension-biased and local torsion changes, preferential selection of solvent to be moved, cavity-biased insertion, virial-biased volume change).</p>Thermodynamicshttps://linux4chemistry.github.io/posts/mmc.htmlSun, 03 Mar 2013 23:00:00 GMTOpenThermohttps://linux4chemistry.github.io/posts/openthermo.htmll4c<p>OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor harmonic oscillator approximation (RRHOA), with taking into account internal rotations and vibration anharmonicity. In contrast to statistical subprograms integrated to QC packages, OpenThermo is designed to make the calculation transparent to user and give maximum control under the choice of used theories and approximations.</p>C++GPLThermodynamicshttps://linux4chemistry.github.io/posts/openthermo.htmlSun, 03 Mar 2013 23:00:00 GMTThermo-Calchttps://linux4chemistry.github.io/posts/thermo-calc.htmll4c<p>Powerful and flexible software for all kinds of thermodynamic calculations in multicomponent systems. It is widely used to calculate phase diagrams, thermochemical data, solidification simulations and Pourbaix diagrams.</p>Thermodynamicshttps://linux4chemistry.github.io/posts/thermo-calc.htmlSun, 03 Mar 2013 23:00:00 GMT