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Potoff Research Group

Department of Chemical Engineering and Materials Science, Wayne State University

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TraPPE Force Field Publications

The Transferable Potentials for Phase Equilibria (TraPPE) force field orgininated in Ilja Siepmann's group at the University of Minnesota.  Over the last decade or so, my group has also made contributions to the set of force field parameters.  On this page, you can find all of the numbered TraPPE papers, in addition to a few TraPPE-related models and some interesting applications.

"Numbered" TraPPE Papers

  1.  Marcus G. Martin and J. Ilja Siepmann, "Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes", J. Phys. Chem. B, 1998, 102, 2569-2577.
  2. Marcus G. Martin and J. Ilja 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, 1999, 103, 4508-4517.
  3. Bin Chen and J. Ilja Siepmann, "Transferable Potentials for Phase Equilibra. 3. Explicit-Hydrogen Description of Normal Alkanes," J. Phys. Chem. B, 1999, 103, 5370-5379.
  4. Collin D. Wick, Marcus G. Martin, and J. Ilja Siepmann, "Transferable Potentials for Phase Equilibria.  4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes," J. Phys. Chem. B, 2000, 104, 8008-8016.
  5. Bin Chen, Jeffrey J. Potoff, and J. Ilja 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, 2001, 105, 3093-3104.
  6. John M. Stubbs, Jeffrey J. Potoff and J. Ilja Siepmann, "Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes," J. Phys. Chem. B, 2004, 108, 17596-17605.
  7. Collin D. Wick, John M. Stubbs, Neeraj Rai, and J. Ilja Siepmann, "Transferable Potentials for Phase Equilibria.  7. United-Atom Description of Primary, Secondary, and Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine and Pyrimidine," J. Phys. Chem. B, 2005, 109, 18974-18982.
  8. Nusrat Lubna, Ganesh Kamath, Jeffrey J. Potoff, Neeraj Rai, and J. Ilja Siepmann, "Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene," J. Phys. Chem. B, 2005, 109, 24100-24107.
  9. Neeraj Rai and J. Ilja Siepmann, "Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds," J. Phys. Chem. B, 2007, 111, 10790-10799.

The following are papers detail the extension of TraPPE o specific molecules.  In general, these force fields are fully compatible with TraPPE, but users should run their own tests to verify.

  1. J. J. Potoff and J. I. Siepmann, “Vapor-Liquid Equilibria of Mixtures Containing Alkanes, Carbon Dioxide and Nitrogen,” AICHE J., 2001, 47, 1676-1682.
  2. G. Kamath, F. Cao and J. J. Potoff, “An improved force field for the prediction of the vapor-liquid equilibria for carboxylic acids,” J. Phys. Chem. B., 2004, 108, 141300-14136. 
  3. G. Kamath, J. Robinson and J. J. Potoff, “Application of TraPPE-UA force field for determination of vapor-liquid equilibria of carboxylate esters,Fluid Phase Equil., 2005, 240, 46-55.
  4. Ling Zhang, and J. Ilja Siepmann, "Pressure Dependence of the Vapor-Liquid-Liquid Phase Behavior in Ternary Mixtures Consisting of n-Alkanes, n-Perfluoroalkanes, and Carbon Dioxide," J. Phys. Chem. B, 2005, 109, 2911-2919.
  5. MaryBeth H. Ketko, Jake Rafferty, J. Ilja Siepmann, and Jeffrey J. Potoff, "Development of the TraPPE-UA force field for ethylene oxide," Fluid Phase Equil., 2008274, 44-49.
  6. Katie A. Maerzke, Nathan E. Schultz, Richard B. Ross and J. Ilja Siepmann, "TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols," J. Phys. Chem. B, 2009, 113, 6415-6425.
  7. Nandhini Sokkalingam, Ganesh Kamath, Maria Coscione, and Jeffrey J. Potoff, "Extension of the TraPPE force field to dimethylmethylphosphonate, sarin and soman," J. Phys. Chem. B, 2009, 113, 10292.
  8. Navendu Bhatnagar, Ganesh Kamath and Jeffrey J. Potoff, "Prediction of 1-Octanol-Water and Air-Water Partition Coefficients for Nitro-Aromatic Compounds from Molecular Dynamics Simulations," Phys. Chem. Chem. Phys. (2013).
  9. Navendu Bhatnagar, Ganesh Kamath and Jeffrey J. Potoff, "Biomolecular Simulations with the Transferable Potentials for Phase Equilibria: Extension to Phospholipids," J. Phys. Chem. B (2013) in press.