Thermodynamics Research Laboratory
Nano, Quantum & Statistical Mechancis & Thermodynamics
Data & Property Calculation Websites
- || Acoustic Material Property Tables / SEA
- || Atomic & Molecular Data in the NASA ADC Archives / CFA-Harvard
- || Azeotropes Data Sources:i.Edinburgh U
- || Bulk moduli / Drexel U
- || Carbon Nanotubes Physical Properties / Michigan State U
- || CKMech / NIST
- || Critical Temperatures and Pressures of Gases / Flexware
- || Data for General, Organic, and Physical Chemistry: i.F & M College; ii.Colby College
- || Data Search for Species by Chemical Formula / NIST
- || Dielectric Constants / ASI Instruments Inc.
- || Engineering Chemistry Database/CUNY
- || eMolecules-Draw structure, find information and suppliers for over 9 million molecules
- || F*A*C*T (Facility for the Analysis of Chemical Thermodynamics) / École Polytechnique de Montréal
- || Fundamental Constants / NIST
- || Fundamental Physical Properties (molecular weights; boiling points; critical temperatures, pressures and volumes; and acentric factors) / DATA-BOOKS COM
- || GRI-Mech / Berkeley U
- || Heats of Combustion of Fuels / U Sydney
- | Henry's Law Constants / Solubilities: Max Planck Inst.
- || Ionization Energies, Electron Affinities and Electronegativies of the Elements / Tulane U
- || Ionization Potentials and Electron Affinities of Fullerenes / HUJI
- || Key values for standard enthalpy of formation and entropy at 298.15K / CODATA
- || Material Safety Data Sheets / CCOHS
- || Mineralogy Database / wt.net
- || Nanotechnology Database / Loyola U
- || NIST WebBook: A gateway to the data collection of the National Institute of Standards and Technology
- || Periodic Table of Elements and Their Properties: i. UBC; ii. MIT ; iii. RXN Comm.; iv. Sheffield U ; v. Monachos
- || Petroleum Crude Oils Properties Data Base (450 Crudes) / Environment Canada
- || Petroleum Engineering Calculations / PetEng
- || Plastic Material Data Sheets / IDES
- || Poly Ethylene Glycol Solution Properties: i.Densities; ii.Activity, Flory-Huggins X-Parameter / UIC
- || Properties of Some Organic Compounds from Schwarzenbch et al., 1993 (Melting & Boiling Points, Vapor pressures, Aqueous Solubilities, Henry Law Constants, Partition Coeff's) / U Cincinnati
- || Properties of macromolecules and related substances / The Advanced THermal Analysis System
- || Refraction indices of some compounds / Conny
- || Solubility Parameters / malee.com
- || Solvents Database / NCMS
- || Sugar Engineer's Library -- Material Properties / sugartech.co
- || Temperatures of Some Physical Phenomena / U Sydney
- || Thermochemical databases (e.g. SGTE, geochemical) and application-specific data-files (both searchable) / GTT
- || ThermoDex: An Index of Selected Thermodynamic Data Handbooks / U Texas
- || THERMODYNAMICS RESOURCE (Gas-Phase database & Condensed-Phase data file) / Sandia National Lab
- || TINKER - Software Tools for Molecular Design / WUSTL
- || Third
Millennium Thermodynamic Database for Combustion and Air-Pollution Use
/Technion
Calculation / Program Download Sites
- || Asphaltene Deposition Prediction packages / UIC
- || BLEND: Solid Deposition Prediction due to Petroleum Blends / UIC
- || Chemical Equilibria:
- i.In Gas Phase: 1. Virginia Tech, 2.Caltech;
- ii.In Aqueous Systems: 1. CHEAQS/Tiscali; 2.Murdoch U; 3.KTH-Sweden
- iii.General: 1.CHESS/ENSMP; 2. ChemSage, ChemApp, ChemApp/GTT-Technologies
/NanoTitan- || Chemical / Molecular Structures / Models: i. ChemFinder / CambridgeSoft; ii. IUMSC / Indiana U; iii. Protein Data Bank / RCSB Brookhaven National Lab
- || Conversion of Units:
- i. Scientific & Engineering (All properties): 1. FU Berlin
- ii. Engineering: 1.convert-me.com; 2.AVS; 3.Monachos
- iii.Density, Heat Capacity, etc. / Cleave Books
- || Crystal Sketchpad: A Molecular CAD Tool to design diamondoid nanostructures in full atomic-detail/RMITU
- || Equation of State:
- 1. On-Line Calculator: Ideal Gas Law, SRK. Also Some Vapor Pressure Data and Calculations and some Binary Low Pressure VLE Calculations / s.ohe.com
- 3. Download: i.vdW,Rk, SRK, PR and GPSA/ozemail.com
- || Flash Phase Separation/petrochemical.gronerth.com
- || Fluid Properties Calculator / U Waterloo
- || Group-Contribution Estimation of Pure Fluid Properties: Boiling Point, Critical Properties, Density, Heat of Vaporization, Solubility Parameter, Vapor Pressure / pirika.com
- || Group-Contribution Estimation of Fluid Mixture Properties: PVT, VLE, Wilson Activity Coeff. Parameters / pirika.com
- || Group-Contribution Estimation of: Azo-Benzene, Flash Point, Heat of Formation, Molecular Volume and Surface / pirika.com
- || Heat of Formation Data: i. saskschools.ca
- || Mathematics:
- i.C/C++ Sources for Numerical Computation / UOP
- ii.Mathematica / Wolfram Research
- iii.Download MuPad - A computer algebra system / U Paderborn
- iv.Scientific Calculator: 1.Rolf's; 2.calculator.com; 3.Pezzullo's; 4.CoHort; 5.Downloadable by JRPN; 6.ecalc.com
- || Mathtrek Chemical Equilibrium Software Systems / W. Smith
- || MINEQL+: A Chemical Equilibrium Modeling System
- || Molecular Visualization (RasMol) / U Mass
- || Molecular Weight Calculator: i. ChemicaLogic;
- || COMPUTER SIMULATIONS:
- i. Molecular Dynamics Simulation, etc. Applets: U Baffalo
- ii. Molecular Dynamics Simulators Download: 1.U Oxford; 2.UIUC; 3.Gromacs
- iv.Monte Carlo Methods & Random Numbers / pLab
- || NanoTITAN:nVisualizer and nanoXplorer
- || NextNano3: 3D nanodevice simulator/WSI
- || Pair correlation function calculation of LJ fluid with the PY-OZ equation / U of Koeln
- || Phase Behavior (Bubble Point, Flash, Differential Liberation, Isothermal Flash Liberation) Prediction of Complex Petroleum Fluids / UIC
- || Phase Transition Temperatures of All Elements (Applet) / Michigan State U
- || ProTherm: Thermodynamic Database for Proteins and Mutants / BioInfo
- || Prof. Sandler's Chemical and Engineering Thermodynamics Downloadable Programs/ U Delaware
- || Prode calculator: ThermoPhysical Properties Library / R. Paron
- || PREDICT: Prediction of Thermodynamic and Transport Properties / Dragon Technology
- || PSYCHROMETRIC Chart:
- i. PSYCHROMETRIC CALCULATORS: i1.Taftan;
- ii.Psychrometric Chart for Windows: ii1.by Akton Assoc; ii2.by KW Energy Eng
- || Refrigerants: i.Software Pros ii.U Pol Valencia
- || Quantum Mechanics: i. Quantum Computing Simulator / Buffalo U; ii. Gaussian / Gaussian, Inc.; iii. PSI 2.0-Program for SCF, MCSCF, CI, CCSD, CCSD(T) energies and analytical gradients Calculations/U Georgia
- || Silicate Liquids / Magma Thermodynamic Properties / USGS
- || SoftwareGeek
- || Species Data by Chemical Formula / NIST
- || Speed of Sound Calculator: i. EnviroMeasure; ii. sengpielaudio.com; iii.NASA
- || Steam / Water property calculations:
- 1.Online: i. SteamTab / ChemicaLogic;
- 2.Download: Thermochemical Prop's / Euromatic
- || Thermodynamic Pages by Quest Consultanta: i. Diagrams ; ii. Fluid Phase Equilibria Page (may take several minutes) iii. Properties ; iv. Properties with final pressure other than one atmosphere ; v. Properties with more chemicals
- || Thermodynamic Properties From Coefficients(PFC) / NASA
- || Thermophysical Properties of Fluids: i.NIST; ii.FluidProp/TU.Delft
- || Virial coefficients calculation: i. Second / U Koeln, ii. Third / U Koeln
Organizations Involved with Data Compilation and Property Calculation
- || CCCBDB/NIST
- || CODATA
- || STN Int'l Databases / FIZ Karlsruhe
- || Hydrocarbons, Petroleum and Natural Gas Containing Heavy Organics (ASPHRAC) / UIC/TRL
- || ICSTI
- || ICSU
- || IUPAC
- || Journal of Petroleum Science & Engineering / Elsevier Science
- || Thermodynamics and Thermochemistry Data Program / NIST
- || The WinSim Inc.
Bibliography:
- || Chemical and Physical Properties Webliography / LSU
- || - Classical, Quantum & Statistical Mechanics & Thermodynamics / UIC
- || Finding chemical and physical data in Web and printed sources: i.U of Adelaide; ii.Duke U
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- i.In Gas Phase: 1. Virginia Tech, 2.Caltech;