TraPPE Force Field

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Below is a list of the different papers that make up the TraPPE (Transferrable Potentials for Phase Equilibria.) force field, along with some information concerning what types of molecules are treated.

TraPPE-CG

TraPPE-UA

  • M.G. Martin, and J.I. Siepmann, ‘Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,’ J. Phys. Chem. B, 102, 2569-2577 (1998).
  • M.G. Martin, and J.I. Siepmann, ‘Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes,’ J. Phys. Chem. B, 103, 4508-4517 (1999).
  • C.D. Wick, M.G. Martin, and J.I. Siepmann, ‘Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and of alkylbenzenes,’ J. Phys. Chem. B, 104, 8008-8016 (2000).
    • Ethene, propene, 1-butene, trans- and cis-2-butene, 2-methylpropene, 1,5-hexadiene, 1-octene, benzene, toluene, ethylbenzene, propylbenzene, isopropylbenzene, o-, m-, and p-xylene, naphthalene
  • B. Chen, J.J. Potoff, and J.I. Siepmann, ‘Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary and tertiary alcohols,’ J. Phys. Chem. B, 105, 3093-3104 (2001).
  • J.M. Stubbs, J.J. Potoff, and J.I. Siepmann, ‘Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones and aldehydes,’ J. Phys. Chem. B, 108, 17596-17605 (2004).
  • X.S. Zhao, B. Chen, S. Karaborni, and J.I. Siepmann, ‘Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models near their triple points: The importance of quadrupolar interactions,’ J. Phys. Chem. B 109, 5368-5374 (2005).
    • 6-site model: 6 x CH placed at carbon sites
    • 9-site model: 6 x CH placed at carbon sites, 3 additional charge sites
      • +0.242 e on benzene plane, -0.121 e at ±0.785 A from benzene plane
      • Q = -23.9 x 10-40 C m2
  • C.D. Wick, J.M. Stubbs, N. Rai, and J.I. Siepmann, ‘Transferable potentials for phase equilibria. 7. United-atom description for nitrogen, amines, amides, nitriles, pyridine and pyrimidine,’ J. Phys. Chem. B, 109, 18974-18982 (2005).
  • N. Lubna, G. Kamath, J.J. Potoff, N. Rai, and J.I. Siepmann, ‘Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene,’ J. Phys. Chem. B, 109, 24100-24107 (2005).
  • K.A. Maerzke, N.E. Schultz, R.B. Ross, and J.I. Siepmann, ‘TraPPE-UA force field for acrylates and Monte Carlo simulations for their mixtures with alkanes and alcohols,’ J. Phys. Chem. B 113, 6415-6425 (2009).
  • S.J. Keasler, S.M. Charan, C.D. Wick, I.G. Econonmou, and J.I. Siepmann, ‘Transferable potentials for phase equilibria-United atom description of five- and six-membered cyclic alkanes and ethers,’ J. Phys. Chem. B, 116, 11234-11246 (2012).
    • Cyclopentane, tetrahydrofuran, 1,3-dioxolane, cyclohexane, oxane, 1,4-dioxane, 1,3-dioxane, 1,3,5-trioxane

TraPPE-EH

  • N. Rai, and J.I. Siepmann, ‘Transferable potentials for phase equilibria. 9. Explicit-hydrogen description of benzene and 5-membered and 6-membered heterocyclic aromatic compounds,’ J. Phys. Chem. B, 111, 10790-10799 (2007).
    • Benzene, pyridine, pyrimidine, pyrazine, pyridazine, thiophene, furan, pyrrole, thiazole, oxazole, isoxazole, imidazole, pyrazole
  • N. Rai, D. Bhatt, J.I. Siepmann, and L.E. Fried, ‘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,’ J. Chem. Phys. 129, art. no. 194510/8 pages (2008).
  • N. Rai, and J.I. Siepmann, ‘Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds,’ J. Phys. Chem. B, 117, 273-288 (2013).

TraPPE-pol

  • B. Chen, J.J. Potoff, and J.I. Siepmann, ‘Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: Application to polarizable force fields for water,’ J. Phys. Chem. B 104, 2378-2390 (2000).

TrPPE-small

Perfluoroalkanes

  • S.T. Cui, J.I. Siepmann, H.D. Cochran, and P.T. Cummings, ‘Intermolecular potentials and vapor-liquid phase equilibria of perfluorinated alkanes,’ Fluid Phase Equil. 146, 51-61 (1998).
  • L. Zhang and J.I. Siepmann, ‘Pressure dependence of the vapor-liquid-liquid phase behavior of ternary mixtures consisting of n-alkanes, n-perfluoroalkanes and carbon dioxide,’ J. Phys. Chem. B 109, 2911-2919 (2005).
  • N. Rai, and J.I. Siepmann, ‘High-Level Electronic Structure Calculations for Methane/Perfluoromethane Dimers. Development of the TraPPE-EH Force Field for Hydrofluorocarbons,’ (2009). ppt

TraPPE-zeo

  • P. Bai, M. Tsapatsis, and J.I. Siepmann, ‘TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites,’ J. Phys. Chem. C 117, 24375-24387 (2013).
    • Rigid framework assumption, so tight fitting systems such as benzene, xylenes in MFI can be problematic.
    • Adsorption and diffusion of any types of molecules on all-silica zeolites of any framework type. Tested: non-polar: methane, ethane, n-heptane, 2-methylpropane, 2-methylpentane, 3-methylpentane, 2,2-dimethylbutane adsorption in MFI; propane adsorption in TON; quadrupolar: carbon dioxide adsorption in MFI; polar and hydrogen-bonding: methanol, ethanol, water adsorption in MFI; methanol adsorption in FAU; diffusion: methane, water in MFI.
  • An ad-hoc extension to Ca2+-exchanged aluminosilicates is developed for a simulation challenge: P. Bai, P. Ghosh, J. Sung, D. Kohen, J.I. Siepmann, and R.Q. Snurr, ‘A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704,’ Fluid Phase Equil. 360, online (2013).

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