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) / Ecole Polytechnique de Montreal

|| 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 / GAM

|| 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 / GAM

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/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 / GAM

|| 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