Simulate chemical processes using advanced thermodynamic models
DWSIM is an open source, CAPE-OPEN compliant chemical process simulator for Windows, Linux and macOS systems. Written in VB.NET and C#, DWSIM features a comprehensive set of unit operations, advanced thermodynamic models, support for reacting systems, petroleum characterization tools and a fully-featured graphical interface.
Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It can be used from MATLAB, Python, C++, or Fortran.
Thermodynamic properties in python
PYroMat brings the thermodynamic properties of almost 400 species to Python users with only a few keystrokes. Entropy, enthalpy, specific heats, inverse functions, and more are available from ideal gases, their mixtures, and multi-phase steam. Accurate, fast, and tested; PYroMat is the open-source solution for students, researchers, design engineers, and tinkerers everywhere who need thermodynamic properties.
Ab initio simulator for thermal transport and lattice anharmonicity
ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation :...
ASALI is an open-source code for chemical engineers
Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling chemical reactors has never been so easy.
Application for quantum simulation and statistical properties
Condensed-Matter-Laboratory (CML) is an application for simulating solids and nanostructures and calculating different properties of them by density functional theory and using Green's function theory in tight-binding approximation to calculate phononic and spin dependent or independent electronic properties of different systems. Furthermore, it can be used for calculating thermodynamic properties of solids and nanostructures using statistical mechanics. The CML is a cross-platform application...
Thermodynamic Properties in Python
This project site has been depreciated. The new PYroMat site can be found here: https://sourceforge.net/projects/pyromat/.
State ofthe Art Novel InFlowTech; 1-Gearturbine 2-Imploturbocompressor
State of the Art - Novel InFlow Tech - Featured Project Development; |/ *1; Gearturbine Project, Rotary Turbo, Have the similar basic system of the Aeolipilie Heron Steam Turbine device from Alexandria 10-70 AD · With Retrodynamic = DextroRPM VS LevoInFlow + Ying Yang Way Power Type - Non Waste Looses · 8X/Y Thermodynamic CYCLE Way Steps. 4 Turbos, Higher efficient percent. No blade erosion by sand & very low heat target signature Pat:197187IMPI MX Dic1991 Atypical Motor Engine Type. |/ *2...
Kinetic Monte Carlo simulation of the in-vitro Kai Circadian clock
... clock", which is freely available at the open access journal PLOS Computational Biology: https://doi.org/10.1371/journal.pcbi.1005415 *UPDATE* We made a fully reversible version of our model, including the inverse reactions for ATP hydrolysis. This makes it possible to run the model at thermodynamic equilibrium. This version of the model can be downloaded under KMC_KaiC_Rev.zip. If you like to use our model for your own research, please cite our PLoS Computational Biology paper.
Automatic calculation and plot of phase diagram
Phasego is designed for the easy implementation of phase transition analysis and plot of phase diagrams. It can also calculate the thermodynamic properties of materials, including the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Gruneisen parameters, and the Debye temperatures. For the dynamic response properties of materials, Phasego can automatically find the Hugoniot pressure-volume and pressure-temperature relations according...
A SVM-based model for prediction of circRNAs
We developed a machine learning method to computational identification of circular RNAs based on conformational and thermodynamic properties in the flanking introns.
The hub prediction model, HUBCENTRE, is the first one of its kind which enables the user to know whether a target protein is hub or non-hub based on the primary sequence information alone. The prediction of protein"hubs" was done using physiochemical, thermodynamic and conformational properties of amino acid residues from amino acid sequence. Our prediction results show that meaningful amino acid features can produce signature features for differentiating hubs from non-hubs. The classical...
Design of target-specific primers for bis. sequencing of CpG-islands
... on the calculation of scoring factor including primer pair specificity, nucleotide composition (sequence complexity), thermodynamic features (melting temperature, dimers dG etc.), presence of CpG-sites and other parameters. Users are intended to customize the desired or limit ranges of these values, as well as penalties for out-of-bounds values. InMethyl software allows to optimize combination of PCR primer pairs to perform the amplification of large genomic regions, e.g. CpG-islands.
"gtdev" is an open source tool which assists the engineer in developing a new gas turbine (1D Thermo- and Aerodynamics). It is created by the student research group "Hummingbird - TUM Gas Turbines" placed at the LFA, TU Munich: http://www.hummingbird.tum.de
Routines for the ocean carbonate system
The rocsy package is designed to accurately and efficiently compute all marine carbonate system variables from dissolved inorganic carbon (DIC), total alkalinity (Alk), temperature, and salinity as well as phosphate and silica concentrations. The pH scale and thermodynamic equilibrium constants used in rocsy are those recommended by Best-Practices Guide (Dickson et al., 2007). Also included are options to use more recent formulations for K1 and K2 from Millero (2010) and for total boron from...
Model routines for the ocean carbonate system
The mrocs software is designed to accurately and efficiently compute all marine carbonate system variables from dissolved inorganic carbon (DIC), total alkalinity (Alk), temperature, and salinity as well as phosphate and silica concentrations. By default, the thermodynamic equilibrium constants used in mrocs are those recommended by Best-Practices Guide (Dickson et al., 2007). The mrocs package also includes options to use more recent formulations for K1 and K2 from Millero (2010) and for total...
A simple MATLAB implementation of Wilsons NRG-method
At the moment this code can calculate free electron gas and the SIAM (single-impurity-anderson-model) In this version, the only thing computed by the code is the energy flow. There is no calculation for any thermodynamic quantaties. The implementation is very slow and rather for educational purposes to get an idea of the NRG-method. For example: it is not considered, that only matrix elements between states, whos occupation number differs by one and S_z differs by 1/2. There is only implicit...
VIRTUAL QUANTIFICATION OF PROTEIN STABILITY
Protein stability, the most important aspect of molecular dynamics and simulations, requires sophisticated instrumentations of molecular biology to analyze its kinetic and thermodynamic background. Sequence- and structure-based programs on protein stability exist which relies only on single point mutations and sequence optimality. The energy distribution conferred by each amino acid essentially paves way for understanding protein stability. To the best of our knowledge, Protein Stability...
After about a year's design and coding, now a advanced version of Solucalc has been developed. The advanced version is called ISLEC, which used a Particle swarm based Gibbs free energy minimization approach to solve the equilibrium problem. At the same time, the Pitzer's model proposed by C. E. Harvie & J. Weare in 1980 was persisted. ISLEC has many features: 1. Single point calculation was used instead of line calculation 2. Database was used instead of putting all the parameters in the...
JTHERGAS (a JAVA implementation of THERGAS) estimates thermodynamic information from two dimensional graphical representations of molecules and radicals based on the Benson additivity method.
Statistical thermodynamics package
OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation
This project is aimed at providing useful thermodynamic tools for biochemists, including formation energy estimation of virtually every biochemical compound and metabolic pathway analysis and profiling.
HOT is a package of Matlab and Octave compatible functions that manage thermodynamic data for a wide range of species. Functions calculate almost all the most common thermodynamic quantities of mixtures. Python users may also want to look at PYroMat at https://chmarti1.github.io/PYroMat/index.html
ThermoDN is to be a generic thermodynamics calculation package based around an object oriented thermodynamic library. This is the initial phase of the project the creation of the thermodynamic library in Python.
Many thermodynamic, fluidmechanic etc calculations need special informations about the used material ( resistance against heat for example). This values will be collected in a databasesystem. The calculation will be done on an appserver.