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166 related items for PubMed ID: 12116410

  • 1. Viabilty of atomistic potentials for thermodynamic properties of carbon dioxide at low temperatures.
    Kuznetsova T, Kvamme B.
    J Comput Chem; 2001 Nov 30; 22(15):1772-1781. PubMed ID: 12116410
    [Abstract] [Full Text] [Related]

  • 2. Computational studies on thermodynamic properties, effective diameters, and free volume of argon using an ab initio potential.
    Eskandari Nasrabad A, Laghaei R.
    J Chem Phys; 2006 Aug 28; 125(8):084510. PubMed ID: 16965032
    [Abstract] [Full Text] [Related]

  • 3. Theoretical and computational investigations on thermodynamic properties, effective site diameters, and molecular free volume of carbon disulfide fluid.
    Eskandari Nasrabad A, Laghaei R.
    J Chem Phys; 2006 Oct 21; 125(15):154505. PubMed ID: 17059270
    [Abstract] [Full Text] [Related]

  • 4. Efficient prediction of thermodynamic properties of quadrupolar fluids from simulation of a coarse-grained model: the case of carbon dioxide.
    Mognetti BM, Yelash L, Virnau P, Paul W, Binder K, Müller M, MacDowell LG.
    J Chem Phys; 2008 Mar 14; 128(10):104501. PubMed ID: 18345900
    [Abstract] [Full Text] [Related]

  • 5. Calculation of liquid water-hydrate-methane vapor phase equilibria from molecular simulations.
    Jensen L, Thomsen K, von Solms N, Wierzchowski S, Walsh MR, Koh CA, Sloan ED, Wu DT, Sum AK.
    J Phys Chem B; 2010 May 06; 114(17):5775-82. PubMed ID: 20392117
    [Abstract] [Full Text] [Related]

  • 6. Molecular model for carbon dioxide optimized to vapor-liquid equilibria.
    Merker T, Engin C, Vrabec J, Hasse H.
    J Chem Phys; 2010 Jun 21; 132(23):234512. PubMed ID: 20572726
    [Abstract] [Full Text] [Related]

  • 7. Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data.
    Eckl B, Vrabec J, Hasse H.
    J Phys Chem B; 2008 Oct 09; 112(40):12710-21. PubMed ID: 18793022
    [Abstract] [Full Text] [Related]

  • 8. Simulations of solvation free energies and solubilities in supercritical solvents.
    Su Z, Maroncelli M.
    J Chem Phys; 2006 Apr 28; 124(16):164506. PubMed ID: 16674145
    [Abstract] [Full Text] [Related]

  • 9. Comparison of united-atom potentials for the simulation of vapor-liquid equilibria and interfacial properties of long-chain n-alkanes up to n-C100.
    Müller EA, Mejía A.
    J Phys Chem B; 2011 Nov 10; 115(44):12822-34. PubMed ID: 21932822
    [Abstract] [Full Text] [Related]

  • 10. Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models near their triple points: the importance of quadrupolar interactions.
    Zhao XS, Chen B, Karaborni S, Siepmann JI.
    J Phys Chem B; 2005 Mar 24; 109(11):5368-74. PubMed ID: 16863203
    [Abstract] [Full Text] [Related]

  • 11. Characterization of the TIP4P-Ew water model: vapor pressure and boiling point.
    Horn HW, Swope WC, Pitera JW.
    J Chem Phys; 2005 Nov 15; 123(19):194504. PubMed ID: 16321097
    [Abstract] [Full Text] [Related]

  • 12. A general perturbation approach for equation of state development: applications to simple fluids, ab initio potentials, and fullerenes.
    Paricaud P.
    J Chem Phys; 2006 Apr 21; 124(15):154505. PubMed ID: 16674240
    [Abstract] [Full Text] [Related]

  • 13. Dielectric constant and density dependence of the structure of supercritical carbon dioxide using a new modified empirical potential model: a Monte Carlo simulation study.
    Zhang Y, Yang J, Yu YX.
    J Phys Chem B; 2005 Jul 14; 109(27):13375-82. PubMed ID: 16852670
    [Abstract] [Full Text] [Related]

  • 14. Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria.
    Rai N, Bhatt D, Siepmann JI, Fried LE.
    J Chem Phys; 2008 Nov 21; 129(19):194510. PubMed ID: 19026069
    [Abstract] [Full Text] [Related]

  • 15. Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles.
    Oakley MT, Wheatley RJ.
    J Chem Phys; 2009 Jan 21; 130(3):034110. PubMed ID: 19173513
    [Abstract] [Full Text] [Related]

  • 16. Solvation forces between silica bodies in supercritical carbon dioxide.
    Vishnyakov A, Shen Y, Tomassone MS.
    Langmuir; 2008 Dec 02; 24(23):13420-5. PubMed ID: 18954153
    [Abstract] [Full Text] [Related]

  • 17. Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide.
    Do H, Wheatley RJ, Hirst JD.
    J Phys Chem B; 2010 Mar 25; 114(11):3879-86. PubMed ID: 20184300
    [Abstract] [Full Text] [Related]

  • 18. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
    Patel SA, Brooks CL.
    J Chem Phys; 2006 May 28; 124(20):204706. PubMed ID: 16774363
    [Abstract] [Full Text] [Related]

  • 19. Static and thermodynamic properties of low-density supercritical 4He-breakdown of the Feynman-Hibbs approximation.
    Kowalczyk P, Brualla L, Gauden PA, Terzyk AP.
    Phys Chem Chem Phys; 2009 Oct 28; 11(40):9182-7. PubMed ID: 19812839
    [Abstract] [Full Text] [Related]

  • 20. Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions.
    Patel S, Brooks CL.
    J Chem Phys; 2005 Oct 22; 123(16):164502. PubMed ID: 16268707
    [Abstract] [Full Text] [Related]

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