Search Results for "thermodynamic properties"
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Showing 14 open source projects for "thermodynamic properties"
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Clapeyron
Framework for the development and use of fluid-thermodynamic models
Welcome to Clapeyron! This module provides both a large library of thermodynamic models and a framework for one to easily implement their own models. Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC. -
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PYroMat
Thermodynamic properties in python
PYroMat brings the thermodynamic properties of nearly 1,000 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. -
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ASALI
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. -
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From FBA to self-contained models
Methodology to create self-contained models for cellular systems
The tutorial presents a systematic procedure, commencing with a basic biochemical network devoid of a biomass compartment. It delves into thermodynamic properties and introduces methods for a proper description. Conforming to the dimensions mentioned earlier, the tutorial confines itself to detailed quantitative models for an average cell, analyzing static properties. In all cases, one (or two) objective functions are utilized to yield meaningful solutions. The examples provided adhere strictly to quantitative principles, employing physiologically meaningful parameters and standard units such as g grams, mol moles, g\, DW grams of dry weight (gDW), and h hours for time constants. ... -
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GNNPCSAFT Chat
Chatbot with GNNPCSAFT
...In this app, you can chat with LLM models (Gemini or Ollama) with GNNPCSAFT tools, allowing you to ask questions about the PC-SAFT parameters of various compounds, predict thermodynamic properties, and get insights into the GNNPCSAFT's performance. -
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GNNPCSAFT
Smart Thermodynamic Modeling with Graph Neural Networks
...We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. To install the GNNPCSAFT app, download the appropriate latest release from the Files, unzip the file, and run the executable for your operating system (Linux or Windows). More info on github repository. -
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GNNPCSAFT Web App
Smart Thermodynamic Modeling with Graph Neural Networks
...We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. More info on github repository. -
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CoolingPower
Print Steam Tables; Plot diagrams and cycles from equations of state
...A couple of bugs have been discovered that severely affect the calculation accuracy. While I troubleshoot, use at your own risk. Once completed, CoolingPower will have the capability to plot diagrams of thermodynamic properties, construct Steam Tables, and plot thermodynamic cycles. Initial fluid will be water/steam, but functionality will extend to include a variety of working fluids. CoolingPower operates in GUI format and, for Unix-based machines, from the terminal. Fluid state properties and Steam Tables can be printed to the screen or to file. ... -
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condensed matter laboratory
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. ... -
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PhaseGo
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 to the Rankine-Hugoniot conditions. ... -
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PredicircRNATool
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. -
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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 classification method, Support Vector Machines (SVM), is used to develop a tool to discriminate between hub and non hub proteins. ...
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OpenThermo
Statistical thermodynamics package
OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation -
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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
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