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A curated list of awesome resources on Thermodynamics

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AwesomeThermodynamics

A curated list of awesome resources on Thermodynamics

Listing of Companies and Research Groups

Research Groups

ATOMS

Applied Thermodynamics and Molecular Simulation

"ATOMS is a research group dedicated to the development of theoretical, experimental, and computational tools in the fields of classical and statistical thermodynamics, and to the application of these tools to the solution of problems of both academic and industrial interest. The group congregates professors, researchers, and students of two academic units of the Federal University of Rio de Janeiro (UFRJ), Brazil:

  • The School of Chemistry (Escola de Quimica), which has undergraduate programs in Chemical Engineering, Bioprocess Engineering, Food Engineering, and Industrial Chemistry, as well as a graduate program in Chemical & Biochemical Process Technology (TPQB).
  • The Alberto Luiz Coimbra Institute for Graduate Studies (COPPE), which coordinates several graduate programs in engineering, including the Chemical Engineering Program (PEQ).

See their code repository at GitHub / ATOMS

WMD

Materials Design Group, Research group in computational chemistry & physics at Imperial College London

We are an academic research group focused on the atomistic modelling and the electronic structure of materials. Our interests cover dielectric, semiconducting and metallic compounds including temperature, defects and disorder. We are based at Imperial College London (UK), with a satellite laboratory at Yonsei University (South Korea).

See their code repository at GitHub / WMD

GERG

GROUPE EUROPÉEN DE RECHERCHES GAZIÈRES - The European Gas Research Group

GERG members serve an European Gas Industry which has the responsibility of supplying some 100 million domestic, commercial, industrial and power station gas customers. GERG members have developed a large European reservoir of specialist knowledge, and currently support a high quality research resource, numbering in excess of 2000 staff.

Process simulation (introduce some companies here, see software below)

CO-LaN

CO-LaN is the organization for the management of the CAPE-OPEN standard

CERE

TECHNICAL UNIVERSITY OF DENMARK - Center for Energy Resources Engineering

  • CHIGP - Chemicals in Gas Processing

CHIGP is a joint industry project for the development of the CPA (Cubic-Plus-Association) equation of state for systems of relevance to the oil & gas and chemical industries.

See dissemination of university research through cape open, "ThermoSystem 4.0", no webpage found

Databases

NIST

National Institute of Standards and Technology

DECHEMA

DECHEMA

Open Source

The Open source Initiative :

  • "We are the stewards of the Open Source Definition (OSD) and the community-recognized body for reviewing and approving licenses as OSD-conformant." @opensourceinitiative/about
FOSSEE

Free and Open Source Software for Education

"FOSSEE (Free and Open Software in Education) project promotes the use of FOSS tools to improve the quality of education in our country. We aim to reduce dependency on proprietary software in educational institutions. We encourage the use of FOSS tools through various activities to ensure commercial software is replaced by equivalent FOSS tools. We also develop new FOSS tools and upgrade existing tools to meet requirements in academia and research. The FOSSEE project is part of the National Mission on Education through Information and Communication Technology (ICT), Ministry of Human Resources and Development, Government of India." @fossee/about

GitHub

GitHub

"GitHub is a web-based Git repository hosting service. It offers all of the distributed version control and source code management (SCM) functionality of Git as well as adding its own features. It provides access control and several collaboration features such as bug tracking, feature requests, task management, and wikis for every project."@wikipedia/github

"We’re supporting a community where more than 15 million people learn, share, and work together to build software." @github/about

GitLab

GitLab

OpenHub

OpenHub

Listing of Courses with online availability (courses covering topics in thermodynamics)

texts (text of such courses in the form of pdf files, slideshow presentations, videolectures, etc... )

codes ( courses presented along with source code )

"The Textbook Companion activity aims to create a repository of reference material for Python by coding solved examples of standard engineering textbooks."

in Scilab, Python, eSim, OpenFOAM, OR-Tools and DWSIM

  • PyTherm - Educational Python source code for scientific computing in applied thermodynamics.

Our goal is to curate and develop educational material on applied thermodynamics using modern programming languages (e.g. python, julia) and modern (in jupyter notebook format).

  • Develop study material for beginners in thermodynamics and in programming / scientific computing.
  • Publish well documented and open source implementations of topics of interest in thermodynamics for intermediate level students in thermodynamics and in programming / scientific computing, with complete reference to original journal or textbook publications.
  • Develop research level packages for advanced level graduate students and researchers, in subtopics of applied thermodynamics that are missing in open source community.
VALUE @ Amrita

Virtual Amrita Laboratories Universalizing Education

  • free sign up
  • adobe flash
  • .js
  • flash animations representing a real lab experiment with varying input and output
  • source code at GitHub / amrita

More scientific computing with python

"Un curso de Python orientado a estudiantes, investigadores y profesionales de ingeniería y ciencias." (en español (Córdoba))

"A set of lectures on scientific computing with Python, using IPython notebooks."

Listing of released and maintained Software, including commercial, free and open source itens. (Including: calculation of thermodynamic properties, process simulation and general purpose system modelling)

Commercial

TLK-Thermo GmbH

TLK-Thermo GmbH TLK-Thermo GmbH offers platform independent software products. We have a broad range of software related to physical modeling and simulation, interoperability between different programs as well as visualization software for both measurement and simulation data.

TIL Suite is suitable for the stationary and transient simulation of freely configurable thermodynamic systems. Thanks to the substance property library, TILMedia – a component of the TIL Suite – system simulations can be performed extremely quickly and accurately. The individual models in TIL are described using the modeling language Modelica. However, the use of these models is not limited to Modelica simulators; other simulation environments can also be used thanks to code-export and model exchange functions.

  • TILMedia Suite – Software package for calculating the properties of thermophysical substances

TILMedia Suite provides methods of calculation, which express the thermophysical properties of incompressible liquids, ideal gases and real fluids containing a vapor liquid equilibrium. Methods for calculating the properties of mixtures are also included. TILMedia provides a comprehensive range of different substances, including our own highly efficient and accurate real-time substance property implementations.

  • TISC Suite – Software package for coupling simulation tools

TISC is a co-simulation environment that makes it possible to connect calculation models across more than one simulator and couple these into one system and simulation. The TISC Suite software package includes several applications and interfaces to simulation programs and hardware that enable the control of the co-simulation and data exchange between the individual simulation models.

  • FMI Suite – Simulation of simulator independent models

FMI Suite was developed by TLK to allow the configuration, import and simulation of individual FMU models in different simulators. The software is based on the Functional Mockup Interface (FMI) standard that defines the interface formats of Functional Mockup Units (FMUs).

  • DaVE – Software package for visualizing thermal systems

DaVE is a visualization and simulation environment that is suitable for both the post-processing and the online display of dynamic data sets. DaVE supports a number of data sources, not only of various formats but also online connections to simulations and measurement data. Many different visualization tools are available, which can be arranged and configured freely.

  • ClaRa – Simulation of Cla usius - Ra nkine cycles

ClaRa, developed by TLK and XRG Simulation, is an open source software library of power plant components programmed in the modeling language Modelica which enables the user to simulate the dynamic behavior of power plants and to answer current questions about power plant operation. Please learn more about ClaRa and download the library for free on the official website.

Aspen Tech
  • Aspen properties

The Property Database You Can Rely On. Stop manually researching and transferring physical property data. Use the industry standard for thermophysical properties modeling throughout the process lifecycle with Aspen Properties®

  • aspenONE Engineering

A market leading suite of products focused on process engineering and optimization. Process modeling analysis and design tools are integrated and accessible through process simulators Aspen HYSYS® and Aspen Plus®.

  • Advanced Process Control

Aspen DMCplus® has been de facto standard for advanced process control software. Now, with a completely re-designed modeling environment and the introduction of Adaptive Process Control, we're delivering what the competition can only dream about.

  • MES

an efficient Manufacturing Execution System (MES). Based on the ISA-S95 framework, aspenONE® MES delivers efficient data management, operational intelligence via rich visualization and analytics, and improved production execution—enabling process manufacturers to quickly identify and resolve operational issues.

  • Petroleum supply chain

Optimize your petroleum supply chain with integrated refinery planning and scheduling and standardized platforms for primary and second distribution networks. aspenONE Petroleum Supply Chain helps you optimize feedstock, respond quickly to disruptions, capitalize on trading opportunities, and optimize inventory and transportation assets. Find out how you can maximize profitability and drive improvements across your entire petroleum supply chain.

  • Supply Chain Management.

Our best-of-breed supply chain software expedites profitable responses to unexpected market demands in your process manufacturing supply chain. The rich and engaging user experience provides fast access to information you need to facilitate decision-making. This end-to-end supply chain optimization solution is fast, flexible, and easy-to-use.

  • Aspen Fidelis Reliability™

takes a systems approach to address your maintenance and reliability needs.

  • COMThermo

Thermophysical property calculation engine for engineering workflow for the oil and gas industries.

PPDS - Thermodynamic Properties Suite
  • The PPDS Suite of software packages and databases is used daily throughout the world to provide quality-assured physical property data (numeric values with associated uncertainties) for a wide range of process engineering applications.
Honeywell' UNISIM
  • Honeywell’s UniSim® software family substantially improves simulation of online and off-line process unit design and optimization applications and helps determine the workflow, equipment needs and implementation requirements for a particular process. Users can easily capture and share process knowledge, improve plant profitability, and maximize the return on their simulation investments.
Prosim' simulis

Mixture properties and fluid phase equilibria calculations

Interoperability, integration, reusability. Simulis Thermodynamics allows anyone in industry, engineering or research to run high quality thermophysical properties calculations. These calculations can be plugged in any software of wider application range (equipment sizing, system modeling, etc) and properties are available for any kind of fluid. Simulis Thermodynamics makes open simulation a practical reality.

KBC' Multiflash

Multiflash is a powerful and versatile PVT and EOS modelling software package dedicated to:

  • PVT modelling of reservoir fluids phase behaviour
  • Flow assurance and production
  • Evaluation of fluids’ physical properties for design and process simulation
Chemstations' ChemCad

"CHEMCAD is Chemstations’ intuitive suite of chemical process simulation software that broadens an engineer’s capabilities and increases productivity. CHEMCAD supercharges an engineer’s efficiency when facing the toughest chemical process models or addressing day-to-day challenges.""

COMSOL

COMSOL is the developer of COMSOL Multiphysics software, an interactive environment for modeling and simulating scientific and engineering problems.

PSE' gPROMS

The gPROMS platform provides all the essential functionality – drag & drop flowsheeting, first-principles custom modelling, parameter estimation, and most important, a powerful optimisation framework that allows you to seek optimal solutions directly rather than by trial-and-error simulation.

RSI' IndissPlus

IndissPlus Features The IndissPlus platform which integrates multi- referenced high fidelity simulation platform Indiss has been developed in the strategic target to follow the full process life cycle and permit model re-usability , enriched from design to training phases. IndissPlus includes process, instruments and safety systems to form a virtual plant.

schneider electric' SimSci PRO/II

PRO/II optimizes plant performance by improving process design and operational analysis and performing engineering studies. Designed to perform rigorous heat and material balance calculations for a wide range of chemical processes, PRO/II offers a wide variety of thermodynamic models to virtually every industry. PRO/II is cost effective, thereby decreasing both capital and operating costs.

TUWAX is a program for predicting paraffin deposition in single and two-phase flow environments. It is developed at Tulsa University Paraffin Deposition Project (TUPDP)

See https://www3.aiche.org/proceedings/Abstract.aspx?PaperID=89663 no webpage found

HTRI" Xchanger suite

HTRI Xchanger Suite®, from the global leader in process heat transfer and heat exchanger technology, includes components for heat transfer and associated calculations of heat exchangers and fired heaters. HTRI’s calculation methods are backed by 50 years of extensive research and data collected on industrially relevant heat transfer equipment. Based on the results of this ongoing effort, we update our methods to meet your evolving engineering needs.

Reaction Design' CHEMKIN

Reaction Design' CHEMKIN This is a proprietary software tool for solving complex chemical kinetics problems. It is used worldwide in the combustion, chemical processing, microelectronics and automotive industries, and also in atmospheric science.

See Reaction Design

VMG

VMG VMG is a worldwide team of engineers and experts in process simulation software for the oil and gas industry.

  • VMGSim

"Our flagship product; VMGSim is a world-class, rigorous and comprehensive steady-state process simulator developed with an integrated flowsheet design in a user-friendly, modern environment."

  • VMGThermo

"Used for over a decade by the oil and gas industry, VMGThermo is an accurate predictor of phase equilibria and physical properties for a variety of mixtures."

  • VMGSim Dynamics

"VMGSim Dynamics provides world class dynamic features and user friendliness in a unified life cycle environment, while reducing software costs and making dynamic simulation affordable to companies in the process industries."

  • VMG Gasmod

" In one stand-alone model, it is possible to simulate complex gathering systems (including items such as flow splitting and line looping) with or without liquids, vertical/horizontal wells, 3D gridded reservoirs and/or simple tanks."

NIST' RefProp

NIST Reference Fluid Thermodynamic and Transport Properties Database "REFPROP is a Program, not a Database Containing Measurements. The REFPROP "database" is actually a program and does not contain any experimental information, aside from the critical and triple points of the pure fluids. [from the FAQ:] The program uses equations for the thermodynamic and transport properties to calculate the state points of the fluid or mixture. These equations are the most accurate equations available world wide. A link to one of these equations for R-125 is given below. Their high accuracy is obtained through many coefficients in the equations, and thus the calculation speed will be slower than other equations such as the Peng-Robinson cubic equations. The equations are generally valid over the entire vapor and liquid regions of the fluid, including supercritical states; the upper temperature limit is usually near the point of decomposition of the fluid, and the upper pressure (or density) limit is defined by the melting line of the substance." @ univie / Arnold Neumaier

See also BenThelen' python-refprop

  • Python (3.x & 2.x) API for NIST Standard Reference Database 23 (a.k.a. Refprop) on Linux and Windows

Free (check commercial / academic usage restrictions)

Phasety

Software and consulting in thermodynamics for the oil and chemical industries.

"Fluids is dedicated to calculation and display of envelopes flash separation stages and multicomponent synthetic fluids, in addition to administration of the corresponding experimental data. The thermodynamic models behavior of mixtures of state equations based hydrocarbons are used in the oil industry in a number of areas and activities. A modeling adequate to ensure good predictive ability correlated well requires careful characterization of heavy ends on which there is a thorough understanding of its composition. But also requires a good description of the behavior of synthetic fluids, unlike the actual reservoir fluids represent a perfectly known to be prepared in laboratory composition."

"GPEC (Global Phase Equilibrium Calculations) is a free scientific software to obtain phase equilibrium diagrams and other thermodynamic plots for binary fluid systems, as calculated with equations of state. It can be helpful for educational, academic or development purposes. It is based on methods and algorithms developed primarily by the Phd in Chemical Engineering Martin Cismondi in collaboration with Prof. Michael Michelsen from the Technical University of Denmark and Dr. Marcelo Zabaloy from the UNS-PLAPIQUI. Until the moment, no other software is known with the same capabilities or equivalent, so GPEC has a growing community of users, in most of Europe, USA, Asia and Latin America, belonging not only to academic institutions and research, but also to industries.""

VR-Tech

VRTech

Home page of iiSE and RecoVR. Video tutorials for usage of these are available in their youtube channel, youtube/vrtech, mostly in portuguese (BR).

  • iiSE - ( I ndustrial I ntegrated S imulation E nvironment )

"iiSE (read easy) is our newest tool for the simulation of chemical, petrochemical, and energy conversion processes.

Some of the interesting features of iiSE:

  • Graphical interface for process flow diagrams.
  • Real-time information about the degrees of freedom of the simulation (global) and by equipment (local).
  • Real-time structural analysis for redundancy detection and specification sugestion.
  • Redundancy and observability reports.
  • Integration with Microsoft Excel by means of an add-in.
  • Results exporting in clear text.
  • Dynamic simulation MSO export (to be used by the EMSO process simulator).
  • Updated thermodynamic library with the most recent models.
  • Tools for oil assay modeling by means of pseudocomponents.
  • Specific library for water/steam processes.
  • Communication with data logging systems and operating systems by means of OPC."

iiSE replaced VRTech' original thermodynamic package: VRTherm @vrtech/vrtherm. An academic version, (free, but not open source) of VRTherm still can be downloaded from the ALSOC project here.

"RecoVR is a tool for management of industrial water and wastewater. Using RecoVR you can minimize water use, reducing up to 50% fresh water use."

ALSOC' EMSO

Environment for Modeling, Simulation, and Optimization

"EMSO is a graphical environment where the user can model complex processes simply selecting and connecting the equipment models." @UFRGS/ALSOC/EMSO

See licensing here and here

COCO

CAPE-OPEN to CAPE-OPEN

COCO is a free-of-charge CAPE-OPEN compliant steady-state simulation environment. amsterCHEM authors and maintains the COCO.

asimptote' fluidprop

FluidProp is the ultimate thermodynamic property library. It lets you compute the thermodynamic and transport properties, like enthalpy, entropy, speed of sound, and many others. These properties are computed using the latest physical models and are therefore highly accurate and predictive. FluidProp includes models that provide:

  • accurate properties close to the critical point,
  • direct computation of the critical point of mixtures,
  • advanced and efficient algorithms for phase equilibria.

See Asimptote

See pricing for Add-ons

ThermoSolver

A software that allows students to perform complex thermodynamics calculations, and explore thermodynamics for systems which would be impossible to solve without a significant investment in programming

PE 2000

A Powerful Tool to Correlate Phase Equilibria (by Oliver Pfohl, Stanimir Petkov, and Gerd Brunner) "PE offers subroutines to determine EOS pure-component parameters based on pure-component vapor pressures and densities at saturation conditions. Graphical output routines allow a visual comparison of experimental and calculated data of the vapor pressure curve and PvT data. A useful feature when correlating phase equilibria related to gas-extraction processes is the possibility to enforce pure-component EOS parameters that reproduce the critical temperature and pressure of the supercritical solvent during the pure-component EOS parameter optimization. PE offers subroutines to determine optimum binary interaction parameters for all EOS in order to reproduce the phase behavior of binary and ternary systems with a given set of EOS and mixing rule, best. Further, PE offers the possibility to calculate phase equilibria and densities with given interaction parameters at any conditions. Graphical output routines provide plots of the miscibility gaps in binary and ternary systems in a quality suitable for publications."

checalc

Chemical engineering calculations as web applications to assist process, plant operation and maintenance engineers.

Open source

TEOS-10

the Thermodynamic Equation Of Seawater - 2010

"TEOS-10 is based on a Gibbs function formulation from which all thermodynamic properties of seawater (density, enthalpy, entropy sound speed, etc.) can be derived in a thermodynamically consistent manner." @teos-10

Source code (in R, Haskell, C, FORTRAN, Matlab, IDL, Python, Octave, JavaScript) at GitHub

DWSIM

Open Source Chemical Process Simulator

"DWSIM is a CAPE-OPEN compliant chemical process simulator for Windows and Linux, also available for mobile devices running Android or iOS. Built on the top of the Microsoft .NET 4.0 and Mono Platforms and featuring a rich Graphical User Interface (GUI), DWSIM allows chemical engineering students and chemical engineers to better understand the behavior of their chemical systems by using rigorous thermodynamic and unit operations' models with no cost at all." @dwsim.inforside

Source code at GitHub/DanWBR/dwsim4

See the Standalone Thermodynamics Library, DTL

"The DWSIM Standalone Thermodynamics Library is a .NET/Mono managed dynamic link library (DLL) that exposes DWSIM's thermodynamics engine to external applications using a simple programming interface, with no dependency on external components."

  • Caleb Bell @GitHub, @LinkedIn

    • chedl - Chemical Engineering Design Library (ChEDL)

    • thermo - Chemical properties component of Chemical Engineering Design Library (ChEDL)

    "Thermo is open-source software for engineers, scientists, technicians and anyone trying to understand the universe in more detail. It facilitates the retrieval of constants of chemicals, the calculation of temperature and pressure dependent chemical properties (both thermodynamic and transport), the calculation of the same for chemical mixtures (including phase equilibria), and assorted information of a regulatory or legal nature about chemicals."

    • fpi - Fluid-particle Interaction component of Chemical Engineering Design Library (ChEDL)

    "fpi is open-source software for engineers and technicians working in the fields of chemical or mechanical engineering. It includes modules for various fluid-particle interaction calculations. The fpi library depends on the SciPy library to provide numerical constants, interpolation, integration, and numerical solving functionality. fpi runs on all operating systems which support Python, is quick to install, and is free of charge. fpi is designed to be easy to use while still providing powerful functionality. If you need to perform some fpi calculations, give fpi a try."

    • ht - Heat transfer component of Chemical Engineering Design Library (ChEDL)

    "ht is open-source software for engineers and technicians working in the fields of chemical or mechanical engineering. It includes modules for various heat transfer functions."

    • fluids - Fluid dynamics component of Chemical Engineering Design Library (ChEDL)

    "Fluids is open-source software for engineers and technicians working in the fields of chemical, mechanical, or civil engineering. It includes modules for piping, fittings, pumps, tanks, compressible flow, open-channel flow, and more."

Cantera

Chemical kinetics, thermodynamics, and transport tool suite

Cantera is an open-source collection of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and transport processes. Among other things, it can be used to:

  • Evaluate thermodynamic and transport properties of mixtures
  • Compute chemical equilibrium
  • Evaluate species chemical production rates
  • Conduct kinetics simulations with large reaction mechanisms
  • Simulate one-dimensional flames
  • Conduct reaction path analysis
  • Create process simulations using networks of stirred reactors
  • Model non-ideal fluids

Source code at GitHub/Cantera

See also usage examples of Cantera in jupyter-notebook format at GitHub/Cantera-jupyter

CoolProp

Thermophysical properties for the masses

"CoolProp is a thermophysical property database and wrappers for a selection of programming environments. It offers similar functionality to REFPROP, but CoolProp is open-source and free. It was originally developed by Ian Bell, currently a post-doc at the University of Liege, in Liege, Belgium."

"Esta es la página de información para el proyecto de Ingeniería Química llamado Materia. Materia es una biblioteca de clases que permite realizar cálculos de propiedades termodinámicas y cálculos de equilibrio líquido vapor con ecuaciones de estado cúbicas."

Thermocycle

"The ThermoCycle library is an open-source library for dynamic modelling of thermal systems developed in the Modelica language. The library aims at providing a robust framework to model thermal systems, including thermodynamic cycles. A number of libraries are available to model steam or gas cycles (e.g. ThermoSysPro, Power Plants, etc.), but few are able to handle the non-conventional working fluids (refrigerants, ammonia, siloxanes, etc.) used in some thermal systems such as heat pumps, Organic Rankine Cycles, absorption chillers, etc." @GitHub/Thermocycle-library

"The CoolProp2Modelica library provides a connection between the external open-source property database CoolProp and the Modelica.Media package." @GitHub/CoolProp2Modelica

Thermochem is a package with some useful modules for Thermodynamics and Thermochemistry. The following tools are provided:

  • IAPWS data and functions to compute the thermodynamic properties of water an steam.
  • Alexander Burcat's database and routines to compute the properties of more than 1300 substances from 200K to 6000K.
  • JANAF thermodynamic data pulled from NIST website to compute properties of more than 1200 substances from 0K to 2500K.
  • Simple reactor for modeling combustion of single organic compounds.
  • Moist gas model.
Edward Blurock' Thermodynamics

see associated publication

JTHERGAS (a JAVA implementation of THERGAS) estimates thermodynamic information from two dimensional graphical representations of molecules and radicals based on the Benson additivity method. The main use of this method is within automatic combustion mechanism generation systems where fast estimation of a large number and variety of chemical species is needed. The implementation strategy is based on meta-atom definitions and substructure analysis allowing a highly extensible database without modification of the core algorithms. Several interfaces for the database and the calculations are provided from terminal line commands, to graphical interfaces to web-services. The first order estimation of thermodynamics is based summing up the contributions of each heavy atom bonding description. Second order corrections due to steric hindrance and ring strain are made. Automatic estimate of contributions due to internal, external and optical symmetries are also made. Radicals are calculated by taking the difference due to the lost of hydrogen radicals taking into account changes in symmetry, spin, rotations, vibrations and steric hindrances. The software is public domain.The project is still under development, but a development version is visible on the following link. Login as ‘Guest’ (just press the guest button). Click through the ‘Thermodynamic Queries(upper left hand box) and again ‘Thermodynamic Queries’ (again upper left hand box) This brings you to the menu for entering a Nancy Linear Form (similar toSMILES) to calculate the thermodynamic quantities.

Source code at GitHub / Edward Blurock and on sourceforge

see THERGAS here and here

The Jthermodynamic Core System is the heart of the JTHERGAS system and has all the functionality needed for computations and database management.

NASA
  • NASA' T-MATS

NASA' Toolbox for the Modeling and Analysis of Thermodynamic Systems

"An open source thermodynamic modeling package completed on behalf of NASA. The Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS) package offers a MATLAB/Simulink toolbox that gives a developer the ability to create simulations of such thermodynamic systems as turbomachinery and gas turbines."

Source code on GitHub/NASA/TMATS

NASA' CEA

NASA Glenn computer program, CEA (Chemical Equilibrium with Applications) by Bonnie J. McBride and Sanford Gordon.

"The NASA Computer program CEA (Chemical Equilibrium with Applications) calculates chemical equilibrium compositions and properties of complex mixtures." The download package includes the latest CEA Fortran Source code and the CEA related packages CAP, PAC and MISC.

  • Downloads for windows and for unix
  • User manual and program description
  • Analysis - "mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constantvolume combustion, rocket performance based on either a finite or infinitechamberarea model, shock wave calculations, and ChapmanJouguet detonations."

  • ThermoBuild (an interactive tool which uses the NASA Glenn thermodynamic database to select species and to obtain:

    • Tables of thermodynamic properties for a user-supplied temperature schedule.
    • Data subsets for use in CEA, SUBEQ or any other computer program)

  • PAC (Properties And Coefficients - prepare input thermodynamic data in the format required by CEA, from gas-phase spectroscopic constants or tabulated literature data)

  • CAP (Computer Code for Generating Tabular Thermodynamic Functions from NASA Lewis Coefficients (NASA TP-2001-210959-REV1))

  • See also a python interface - thermodata - by Alex Corrie

"This code is intended to serve as a Python-native way of accessing and representing the data with some basic functionality including:

  • Tabulating data.
  • Generating subsets of the original data format for use with CEA or other programs designed to read from the source.
  • Searching/browsing capability."
  • Phasety' sur - Calculate and plot envelopes and flashes for multicompound mixtures using equation of states

"La biblioteca de cálculo del software de cálculo de envolventes y flashes se programará en Fortran, de manera modular para facilitar la integración a un entorno de alto nivel en Python a través de F2py. Los cálculos de envolventes serán 3 rutinas de cálculo, 1 para cada modelo (SRK, RKPR y PR). Estas rutinas reciben basicamente el mismo input, con la excepción de los parámetros del modelo." @GitHub/Phasety/Sur

"Sur provides tools for the calculus and visualization of envelopes of phases and flash separations of multicomponent synthetic fluids, besides the administration of the corresponding experimental data. Works in an interactive environment IPython which gives the user more freedom at programming." @Phasety/Sur

See Phasety

See, also, Phasety' PVT-sur - "the first simulator PVT of South America."

Simulation of Clausius-Rankine cycles ClaRa, developed by TLK and XRG Simulation, is an open source software library of power plant components programmed in the modeling language Modelica which enables the user to simulate the dynamic behavior of power plants and to answer current questions about power plant operation. Please learn more about ClaRa and download the library for free on the

DANA-Laboratory

DANA-Laboratory, in persian(?) (fa(?)) (dlab.ir/.ir) and in english (en) (dlab.ir/IndexEn) "آزمایشگاه مدلسازی فرآیند دانا آزمایشگاه دانا، یک پروژه متن باز جهت توسعه نرم افزار مدلسازی فرآیند، براساس معادلات و با اهداف آموزشی می باشد"

~"Dana Process Modelling Laboratory - Dana lab, an open source project developing software for modeling, based on equations are for educational purposes (automatically translated using Google translator)"

  • DANA laboratory' "DANA project repository"

"We want to develop a simulation software for proccess modeling. DANA Laboratory is repository that contains julia modules for DANA project."

Source at GitHub / vimalaad and at GitHub / DANA-Laboratory

  • DanaSolver

"Equation based models of materials thermophysical properties"

Source at GitHub / DANA-Laboratory (Reza Afzalan)

  • HelmholtzMedia

"Modelica library for the calculation of fluid properties from a Helmholtz energy equation of state (EoS). "* in addition to all state properties, this library calculates viscosity, thermal conductivity and surface tension.""

  • HelmholtzMedia - A fluid properties library
  • Partial derivatives of thermodynamic state properties for dynamic simulation"

Source at GitHub / Matthis Thorade and at GitHub / DANA-Laboratory

  • MultiPhaseMixtureMedia

"MultiPhaseMixtureMedia is a framework for thermodynamic properties in Modelica including an external C/C++ Modelica property interface with back ends to CAPE-OPEN, RefProp and FluidProp."

See MultiComponentMultiPhase - A Framework for Thermodynamic Properties in Modelica

Source at GitHub / jwindahlModelon and GitHub / DANA-Laboratory

  • ThermodynamicsTable.jl

"ThermodynamicsTable calculates different physical properties of materials, in 0.0.4 version, it can retrieves 17 constants and computes 11 temperature dependent and 1 pressure dependent property for a set of 345 compounds. Main reference for the quantities are Perry chemical engineering handbook ed.8, but some values have been updated using data from other sources (e.g. YAWS) for more precision or integrity and also some typical typo errors have been corrected. Since 0.0.8 version this package was fully reviewed for the aim of achieving a similar interface compare to CAPE-Open Themo 1.1 standard in the case of naming, definitions and behavior."

Source at GitHub / DANA-Laboratory

BurnMan

BurnMan is a library for modeling mantle thermodynamics and thermoelasticity constrained by mineral physics experiments. A Python library for generating thermodynamic and thermoelastic models of planetary interiors.

By geodynamics. Source at GitHub/geodynamics

mocsy

M odel O cean C arbonate S ystem thermodynamics

Routines to model ocean carbonate system thermodynamics. Compute thermodynamic constants FROM temperature, salinity, and pressure

  • Compute pressure [db] from depth [m] & latitude [degrees north]
  • Compute in situ density from salinity (psu), in situ temperature (C), & pressure (db)
  • Compute in situ temperature from arrays of potential temp, salinity, and pressure."

Source at GitHub/jamesorr. See usage examples in jupyter notebook format there

pycalphad

"CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

has jupyter notebooks there

  • Calculating Isobaric Binary Phase Diagrams
  • Al-Zn (S. Mey, 1993)
  • Al-Fe (M.Seiersten et al., 1991)
  • Al-Ni (Work in progress) (N. Dupin et al., 2001)
  • Nb-Re (X. L. Liu et al., 2013)
  • Calculating Energy Surfaces of Binary Systems
  • Equilibrium Properties and Partial Ordering (Al-Fe and Al-Ni)
  • Thermodynamic Calculation of Cementite (Fe3CFe3C)
  • Al-Fe (Heat Capacity and Degree of Ordering)
  • Al-Ni (Degree of Ordering)"

source code at GitHub / PyCalPhad

"OpenCalphad is an informal international collaboration of scientists and researchers interested in the development of high quality software and databases for thermodynamic calculations for all kinds of applications.

  • develop more fundamental models to incorporate results from DFT calculations

Source code at GitHub / Bo Sundman

"Hydra is a high level, declarative language for modelling and simulation of physical systems. Systems in Hydra are being modelled using implicitly formulated (undirected) Differential Algebraic Equations (DAEs). While, physical modelling is our main focus any domain is fine where problems can be formulated using DAEs."

Source code at GitHub / giorgidze

modelyze

Modelyze (MODEl and anaLYZE) is a host language designed for modeling and analysis of cyber-physical systems (CPS). Modelyze is not a modeling language itself, but a host language where domain-specific languages (DSLs) can be embedded. It has been tested and evaluated on equation-based object-oriented DSLs, used for modeling of physical systems.

Source code at GitHub / David Broman

Ascend

ASCEND is a free open-source software program for solving small to very large mathematical models. ASCEND can solve systems of non-linear equations, linear and nonlinear optimisation problems, and dynamic systems expressed in the form of differential/algebraic equations.

Source code at Sourceforge / Ascend

OPM

O pen P orous M edia

The OPM initiative encourages open innovation and reproducible research for modeling and simulation of porous media processes. Provides thermodynamic relations, capillary pressure curves, etc.

Source code at GitHub / OPM

DUMUx

DuMux, DUNE for Multi-{Phase, Component, Scale, Physics, ...} flow and transport in porous media

This is a free and open-source simulator for flow and transport processes in porous media. It is based on the Distributed and Unified Numerics Environment DUNE. Its main intention is to provide a sustainable and consistent framework for the implementation and application of porous media model concepts and constitutive relations. It has been successfully applied to CO2 storage scenarios, environmental remediation problems, transport of therapeutic agents through biological tissue, and subsurface-atmosphere coupling. The development of DuMux started in January 2007 at the University of Stuttgart.

Source code at uni-stuttgart, see here

Reaktoro

Reaktoro: a unified framework for modeling chemically reactive systems

Reaktoro is a computational framework developed in C++ and Python that implements numerical methods for modeling chemically reactive processes governed by either chemical equilibrium, chemical kinetics, or a combination of both.

Source code available at GitHub

PHREEQC

PHREEQC Version 3

PHREEQC Version 3 is a computer program written in the C++ programming language that is designed to perform a wide variety of aqueous geochemical calculations. PHREEQC implements several types of aqueous models including two ion-association aqueous models.

Source code available at USGS' website

ThermoFun

ThermoFun

ThermoFun is a universal open-source client that delivers thermodynamic properties of substances and reactions at the temperature and pressure of interest.

Source code available at Bitbucket

Books

Recommended / Best reviewed

free-of-charge

Reviews

Comparative assessments

Sample Codes (open source codes that do not characterize a release project/software, but might be usefull for reference or branching)

IAPWSPy is a python package that allows to manipulate thermophysical properties of water, thanks to the IAPWS-95 (International Association for the Properties of Water and Steam) experimental correlations. All correlations are currently based on the saturated properties of water and package allow to draw some usual thermodynamical diagrams (Mollier, Clapeyron,...).

  • see an example of usage of the code in ipynb format here.

  • shirtsgroup/checkensemble https://github.com/shirtsgroup/checkensemble This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in. "M. R. Simple Quantitative Tests to Validate Sampling from Thermodynamic Ensembles", J. Chem. Theory Comput., 2013, 9 (2), pp 909–926, http://dx.doi.org/10.1021/ct300688p python "samplecode; python;" opensource; molecularsimulation;

  • arattner1/superThermo https://github.com/arattner1/superThermo Supercritical fluid thermodynamic and transport properties for OpenFOAM no README.md c++ "samplecode; poordoc;" opensource; "eos; thermodynamicproperties;"

  • donald-pinckney/Ideal-Gas-Simulator https://github.com/donald-pinckney/Ideal-Gas-Simulator An app to simulate at a kinematic level molecules in an idea gas, and explore thermodynamic properties of the gas. swift - programming for iOS swift "samplecode; swift;" opensource; statisticalthermodynamics

  • riddalion/gas_turbine https://github.com/riddalion/gas_turbine MATLAB codes for thermodynamic analysis of gas turbine cycles. the matlab compatible files here were developed for thermodynamic analysis of gas turbine cycles. matlab "samplecode; matlab; poordoc;" opensource; engine

  • jeffgoms/Thermodynamics https://github.com/jeffgoms/Thermodynamics Thermodynamics Models and Codes python; Peng-Robinson; VLE; drafty python; "samplecode; python;" opensource "phaseequilibria; eos; thermodynamicproperties;"

  • julionaojulho/thermodynamics https://github.com/julionaojulho/thermodynamics/ thermodynamics exercises "some pdfs; some ipynb; uses CoolProp;" "coolprop; python; jupyter;" "samplecode; python; jupyter;" opensource; "phaseequilibria; eos; thermodynamicproperties;"

  • arthursoprano/thermodynamics-notebook A series of ipython notebooks with thermodynamic models for multiphase and multicomponent systems. welldoc "python; jupyter;" "coursecode; samplecode;" opensource; "phaseequilibria; eos; thermodynamicproperties;"

  • Gabriel-MS/VLE_multi Projeto para criação de programa para cálculo de equilíbrio líquido-vapor de misturas multicomponentes utilizando álgebra linear " * huron vidal

  • CPA

  • VLE" c++ "samplecode; nonenglish;" opensource; "phaseequilibria; eos; thermodynamicproperties;"

  • kjetilbs/Advanced_thermodynamics x Using Redlich-Kwong equation of state to calculate vapor-liquid equilibria for natural gas mixture Using Redlich-Kwong equation of state to calculate vapor-liquid equilibria for natural gas mixture. Julia is used as the programming language for the implementation. julia "samplecode; julia;" opensource; "phaseequilibria; eos; thermodynamicproperties;"

  • simulkade/JPVT.jl x "Practical phase equilibrium written in Julia; An educational PVT code written in Julia" x x "coursecode; samplecode; julia" opensource; "phaseequilibria; eos; thermodynamicproperties;"

  • jrmuller00/thermopynamics x Python based thermodynamic fluid properties pyproject x "samplecode; python;" opensource; thermodynamicproperties; KSTU/critprop x Calculate critical properties from phase equilibrium x C "samplecode; C;" opensource; "phaseequilibria; thermodynamicproperties;"

  • djsatok/phase-equilibrium-article x This is a repo for phase equilibrium article x matlab "nonenglish; samplecode; matlab;" opensource; phaseequilibria;

  • edwardthomas/phase-equilibria-software x phase-equilibria-software-project "c++ psat eos" c++ "samplecode; c++;" opensource; "phaseequilibria; eos; thermodynamicproperties;"

  • peberts/Phase-Equilibria-Error-Propagation x Calculates the error associated with the analysis of phase equilibria between carbon dioxide and Stoddard solvent. "samplecode; matlab;" opensource; statistics

  • octopusinvitro/nr-thermo x A bunch of old C programs that use the Numerical Recipes to solve three thermodynamics problems. Learn more at http://nrthermo.tk numerical recipes "coursecode; samplecode; c; " opensource; "phaseequilibria; eos; thermodynamicproperties;"

  • jfigu010/MyApplication x CEE 130. Extra credit application made for UCR's Advance Thermodynamics class. It simulates midterm problems from Spring 2015 android android "samplecode; android;" opensource; thermodynamicproperties;

  • Jaime5/SmartPhysicsThermodynamics The answers to the thermodynamics section is difficult to find, so I decided to provide my solution set and worked out examples in python code. The bonus is that you can enter in your values for numbers that are like your question and obtain the same answer instantaneously. "coursecode; python;" opensource; thermodynamics

  • bltsandwich1/OctaveSolutionsToThermodynamics x Solutions to Thermodynamics HW done in OCTAVE poordoc "samplecode; octave; poordoc" opensource; process;

  • HALtheWise/modsim-thermodynamics x Our project was to create a simple model of a rocket engine cooling system by approximating a partial differential equation to track the temperature of the fuel at various points in the coolant loop. "samplecode; matlab; pdf;" opensource; "combustion; heattransfer;"

  • jeffwdoak/free_energies x Python scripts to create various mixing-model thermodynamics from T=0 K energies as well as finite-T thermodynamic properties. "* Phase class has the following attributes:

  • E - zero Kelvin DFT energy (meV/atom)
  • c - composition (currently assumed to be pseudobinary between 0 and 1)
  • T - temperature (K)
  • E_vib - vibrational energy (meV/atom)
  • E_ZP - vibrational zero-point energy (meV/atom)
  • E_0 - zero Kelvin DFT energy + zero-point energy (meV/atom)
  • E_thermal - vibrational energy - zero-point energy (meV/atom)
  • S_vib - vibrational entropy (meV/K/atom)
  • C_V - heat capacity at constant volume (meV/K/atom)
  • F - Helmholtz free energy including vibrations (meV/atom)

  • The vibrational thermodynamic data can be read in from an output file of the gamma-point frozen phonon code GoBaby written by Vidvus Ozolins at UCLA." "samplecode; poordoc;" statisticalthermodynamics

  • JoshMayberry/ME342Final Solves all Thermodynamics problems. This was my final for my Numerical methods 2 class (ME342). "samplecode; draft;"

  • Dragoni-Daniele/Electronic_Thermodynamics Thermodynamic and thermoelastic quantities from electronic contribution to the total free energy of a metal python samplecode; opensource abinitio(?);

  • ZanderFick/CSS-Thermodynamics CSS Thermodynamics Code "* python

  • draft

  • van der waals, VLE, Psat," "samplecode; python;" opensource "phaseequilibria; eos; thermodynamicproperties;"

  • jhyates/mae221 Python with Pithy for Princeton's MAE 221 Thermodynamics "* uses CoolProp The script 'jhyates_finalproject' simulates the power plant, with thirteen initial input states (two temperatures, seven pressures, and four mass flow fractions). It calculates thermodynamic properties and the conomic feasibility of such a plant, based on assumptions made in class. It also yields three plots: T-s (Entropy vs. Temperature), P-v (Specific Volume vs. Pressure), and P-h (Enthalpy vs. Pressure) diagrams for the various states of the water control volume within the power plant cycle. The script 'jhyates_fdpfunction' has similar functionality in that it calculates the thermodynamic properties of the given power plant cycle, but is meant to see the sensitivity of those properties to varying inputs. It's much more rough; you have to get in there and modify the input variables and the ranges over which they can vary in value manually. However, it did its job for the assignment. The script produces plots of heat transfer in and out of the cycle, work into the cycle, and the thermal efficiency and backwork ratio of the cycle. A set of these plots for the current set of inputs, for the interested, is located at http://imgur.com/a/HmfQd." CoolProp "samplecode; python;" opensource process

  • bbchen/BurnCore BurnCore is a library for modeling core thermodynamics and thermoelasticity constrained by mineral physics experiments. "* small python Birch-Murnaghan equation of state" "samplecode; python;" opensource metallurgy

  • crockettcobb/ThermoPhysical Code adapted from ThermoPhysical Properties of Fluids text by M Assael, J Martin Trusler, and T Tsolakis "coursecode; samplecode; python" opensource; thermodynamics

  • jfchessa/TP-Props Fortran 90 routines for calculating thermophysical properties of cryogenic rocket fuels "samplecode; poordoc; fortran;" opensource; combustion

  • montoyjh/hori Hori package for electrochemical thermodynamics and free energy diagrams "samplecode; poordoc; python;" opensource; chemicalreaction;

  • mwalawender/Termodynamika Program developed in group to solve thermodynamics task. "samplecode; poordoc; java;" opensource; thermodynamics

  • jasminks/PHYS341 Any codes I used for homework for PHYS341 (thermodynamics) "samplecode; poordoc; python;" opensource; thermodynamics

  • gajo357/CERE_Flash Code from the Advanced Thermodynamics course from CERE "* PROGRAM CERECourse, EOS. 0 = SRK, 1 = PR, 2 = PR78, CALL PTFLASH(NCA, Z, P, T, BETA, X, Y, NITER, IER)" "samplecode; fortran;" opensource; "phaseequilibria; eos; thermodynamicproperties;"

  • fdelia/mdatom Simulation in thermodynamics to compute certain distributions, ETH MD with Coupling to External Bath "nonenglish; samplecode" opensource; molecularsimulation;

  • BrendonOSullivan/EquilibriumCalculator A javascript calculator for Equilibrium Thermodynamics ".js The Equilibrium.js library offers two complementary algorithms for calculating the equilibrium composition of chemical systems:" "software; samplecode; js" opensource; chemicalreaction;

  • mihirparadkar/bee2220 Browser code for BEE2220 Thermodynamics html source to call CoolProp CoolProp "samplecode; html;" opensource; thermodynamicproperties

  • FanaticalFighter/brayton-cycle Software to simulate the brayton cycle. Made for IC-142 Engineering Thermodynamics in IIT Mandi. "samplecode; c; python" opensource; thermodynamics

  • gmckercher/TTU Thermodynamics Coding at TTU ipynb "samplecode; jupyter;" opensource; atmospheric

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