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
  • || Materials Data Book / Cambridge-MIT Inst.
  • || Carbon Nanotubes Physical Properties / Michigan State U
  • || Chemical Kinetics Database / NIST
  • || Properties (Critical T & P of Various Gases / Flexware
  • || Organic Compounds Database: Colby College
  • || Data Search for Species by Chemical Formula / NIST
  • || Dielectric Constants / hyperphysics.
  • || Elements Database
  • || Engineering & Environmental Science 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) / Ecole Polytechnique de Montreal
  • || Fundamental Physical 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 (Enthalpies) of Combustion of Fuels / ausetute.com.au
  • || Ionization Energies, Electron Affinities and Electronegativies of the Elements / Tulane U
  • || Ionization Potentials and Electron Affinities of Fullerenes / HUJI
  • || Key values for standard enthalpy and entropy of formation at 298.15 K / CODATA
  • || Material Safety Data Sheets (MSDS) / 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. Lenntech ; ii. RXN Comm.; iii. Sheffield U ; iv. Monachos
  • || Petroleum Crude Oil Properties Data Base (450 Crudes) / Environment Canada
  • || Petroleum Engineering Calculations / petroleumoffice.com
  • || Plastic Material Data Sheets / IDES Prospector
  • || Poly Ethylene Glycol Solution Properties: i.Densities; ii.Activity, Flory-Huggins X-Parameter / GAM
  • || Thermal Properties of Linear Macromolecules and Related Small Molecules / ATHAS Data Bank
  • || Refractive Index (Liquids, Solids and Gases) / engineeringtoolbox.com
  • || Solubility Parameter Data / polymerdatabase.com
  • || Solvents Database / NCMS
  • || Sugar Engineer's Library -- Material Properties / sugartech.co
  • || Thermophysical Properties of Fluid Systems / NIST
  • || ThermoDex: An Index of Selected Thermodynamic Data Handbooks / U Texas
  • || THERMODYNAMICS RESOURCE (Gas-Phase, Condensed-Phase Data Systems, etc.) / Sandia National Lab
  • || TINKER - Software Tools for Molecular Design / WUSTL
  • || Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion/ANL
  • || Most generalized equation to predict vapor pressure of all liquids / UIC

    Calculation / Program Download Sites

  • || Asphaltene Deposition Prediction packages / GAM
  • || BLEND: Solid Deposition Prediction due to Petroleum Blends / GAM
  • || Chemical Equilibria:
    i.In Gas Phase: 1. Virginia Tech, 2.Caltech;
    ii.In Aqueous Systems: 1. CHEAQS; 2.Murdoch U; 3.KTH-Sweden
    2. 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.AIP; 3.Monachos
    iii.Density, Heat Capacity, etc. / Cleave Books
  • || Molecular Nanotechnology ("nanotech") /David Carybros
  • || 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
    2. Download: vdW,Rk, SRK, PR and GPSA/engineering.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 / NSHS
  • || Mathematics:
    i.C/C++ Sources for Numerical Computation
    ii.Mathematica / Wolfram Research
    iii.Download MuPad - A computer algebra system / U Paderborn
    iv.Scientific Calculator: 1.calculator.com; 2.Pezzullo's; 3.CoHort; 4.Downloadable by JRPN;
  • || Mathtrek Chemical Equilibrium Software Systems / W. Smith
  • || MINEQL+: A Chemical Equilibrium Modeling System
  • || Molecular Visualization (RasMol) / U Mass
  • || Molecular Weight Calculator: i. Molecular Weight Calculator / ChemicaLogic
  • || COMPUTER SIMULATIONS:
    i. Molecular Simulation Course: Applets, etc. / U Baffalo
    ii. Molecular Dynamics Simulator Packages: 1. Moldy; 2.NAMD; 3.Gromacs; 4.Rosetta Commons
    iv. Monte Carlo Methods & Random Numbers / scratchapixel.com
  • || VISUALIZATION OF NANOSTRUCTURES / nanotitan.com
  • || 3D nanodevice simulator / nextnano
  • || program package for statistical thermodynamics computations / OpenThermo
  • || Radial Distribution (Pair Correlation) Function Calculation / Emory U
  • || Phase Behavior (Bubble Point, Flash, Differential Liberation, Isothermal Flash Liberation) Prediction of Complex Petroleum Fluids / GAM
  • || ProTherm: Thermodynamic Database for Proteins and Mutants / BioInfo
  • || 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. Modeling Software / Honeywell ii.Most popular software
  • || Quantum Mechanics: i. Quantum Computing Simulator / Buffalo U; ii. Gaussian / Gaussian, Inc.; iii. Visualization of Quantum Mechanics
  • ||Silicate Liquids / Magma Thermodynamic Properties Software Links / minsocam.org
  • || Species Data by Chemical Formula / NIST
  • || Speed of Sound Calculator: i. Engineering ToolBox ; ii. sengpielaudio.com; iii.NASA
  • || Steam / Water property Calculator:
    i. Steam Tables Online / Megawatsoft;
    ii. Individual Steam Properties / DOE
    iii. Superheated Steam Table / TLV
  • || Thermodynamic Diagrams/ Quest Cons.
  • || Thermodynamic Properties Calculations / NASA
  • || Thermophysical Properties of Fluids: i.NIST; ii.FluidProp/TU.Delft
  • || Virial coefficients calculation: i. 2nd Virial Coeff./ chem.libretexts.org ii. 3rd Virial Coeff./ NIH

    Organizations Involved with Data Compilation and Property Calculation

  • || CODATA
  • || ICSTI
  • || ICSU
  • || IUPAC
  • || NIST
  • || STN

    Bibliography:

  • || Chemical and Physical Properties bibliographies / citethisforme.com
  • || Educational Websites - Classical, Quantum & Statistical Mechanics & Thermodynamics / GAM
  • || Finding chemical and physical data in Web and printed sources: Databases/ UIC;
    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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