Nano, Quantum & Statistical Mechancis & Thermodynamics

Data & Property Calculation Websites

Data Sites

  • || 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.Colby College
  • || Data Search for Species by Chemical Formula / NIST
  • || Dielectric Constants / ASI Instruments Inc.
  • || Elements Database
  • || 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
  • || 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 / webmineral.com
  • || 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. MIT ; ii. RXN Comm.; iii. Sheffield U ; iv. Monachos
  • || Petroleum Crude Oil Properties Data Base (450 Crudes) / Environment Canada
  • || Petroleum Engineering Calculations / petrogoodies.com
  • || Plastic Material Data Sheets / IDES
  • || Poly Ethylene Glycol Solution Properties: i.Densities; ii.Activity, Flory-Huggins X-Parameter / UIC
  • || 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
  • || Most generalized equation to predict vapor pressure of all liquids / UIC

    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
  • || Chemical / Molecular Structures / Models: i. ChemBioFinder /PerkinElmer; ii. IUMSC / Indiana U; iii. Protein Data Bank / RCSB-BNL; iv. ChemSpider; v. eMolecules; vi. Organic.Chemistry.org
  • || 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; 4.Rosetta Commons
    iv.Monte Carlo Methods & Random Numbers / pLab
  • || NanoTITAN:nVisualizer and nanoXplorer/NanoTitan
  • || NextNano3: 3D nanodevice simulator/WSI
  • || OpenThermo
  • || 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
  • || Educational Websites - Classical, Quantum & Statistical Mechanics & Thermodynamics / UIC
  • || Finding chemical and physical data in Web and printed sources: i.U of Adelaide; ii.Duke U

    We welcome suggestion of a link or reporting a broken link . Disclaimer: We are not responsible for accuracy of the links provided on this page.
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