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Potoff Research Group

Department of Chemical Engineering and Materials Science, Wayne State University

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Publications

 A list of our research presentations may be found here.

A list of publications detailing the TraPPE force field may be found here.

  1. Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert, and Jeffrey J. Potoff, "Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes," J. Chem. Phys. 143, 114504 (2015).  Supporting info.
  2. William Zygmunt and Jeffrey J. Potoff, "The effect of fluorination on the physical properties and the free energies of hydration of 1-alcohols," Fluid Phase Equilibria (2015). Supporting Info.
  3. Jeffrey J. Potoff and Ganesh Kamath, "Mie Potentials for Phase Equilibria: Application to Alkenes," J. Chem. Eng. Data 59, 3144-3150, (2014).  Supporting Info.
  4. Navendu Bhatnagar, Ganesh Kamath and Jeffrey J. Potoff, "Biomolecular Simulations with the Transferable Potentials for Phase Equilibria: Extension to Phospholipids," J. Phys. Chem. B 117, 9910-9921 (2013).
  5. Jason R. Mick, Eyad Hailat, Vincent Russo, Kamel Rushaidat, Loren Schwiebert and Jeffrey J. Potoff, "GPU-accelerated Gibbs Ensemble Monte Carlo Simulations of Lennard-Jonesium," Comp. Phys. Comm. 184, 2662-2669 (2013).
  6. 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. 15, 6467-6476 (2013).
  7. Rohan G. Uttarwar, Jeffrey J. Potoff and Yinlun Huang, "Study on Interfacial Interaction between Polymer and Nanoparticle in a Nanocoating Matrix: A MARTINI Coarse-Graining Method," Ind. Eng. Chem. Res. 51, 73-82 (2012).
  8. Navendu Bhatnagar, Ganesh Kamath, Isaac Chelst and Jeffrey J. Potoff, "Direct Calculation of Octanol-Water Partition Coefficients from Adaptive Biasing Force Molecular Dynamics Simulations," J. Chem. Phys. 137, 014502 (2012).
  9. Ganesh Kamath, Navendu Bhatnagar, Gary A. Baker, Sheila N. Baker, and Jeffrey J. Potoff, "Computational Prediction of Ionic Liquid 1-Octanol/Water Partition Coefficients," Phys. Chem. Chem. Phys. 14, 4339-4342 (2012).
  10. Ganesh Kamath, MaryBeth Ketko, Gary A. Baker and Jeffrey J. Potoff, "Monte Carlo Predictions of Phase Equilibria and Structure for Dimethyl Ether + Sulfur Dixoide and Dimethyl Ether + Carbon Dioxide," J. Chem. Phys. 136, 044514 (2012).
  11. MaryBeth H. Ketko, Ganesh Kamath and Jeffrey J. Potoff, "Development of an Optimized Intermolecular Potential for Sulfur Dioxide," J. Phys. Chem. B 115, 4949-4954 (2011).  Supporting Information.
  12. Zeena K. Issa, Charles W. Manke, Bhanu P. Jena, and Jeffrey J. Potoff, " Ca2+ Bridging of Apposed Phospholipid Bilayers. ” J. Phys. Chem. B, 114, 13249-13254 (2010) [Cover].
  13. Jeffrey J. Potoff and Damien A. Bernard-Brunel, "Mie Potentials for Phase Equilibria Calculations," J. Phys. Chem. B (2009), 113, 14725-14731.  Supplementary Information.
  14.  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 113, 10292 (2009).  Supplementary Information.
  15. Damien A. Bernard-Brunel and Jeffrey J. Potoff, "Effect of torsional potential on the predicted phase behavior of n-alkanes," Fluid Phase Equil., 279, 100-104 (2009).
  16. Robson P. S. Peguin, Ganesh Kamath, Jeffrey J. Potoff and Sandro R. P. da Rocha, "All-Atom Force Field for the Prediction of Vapor−Liquid Equilibria and Interfacial Properties of HFA134a," J. Phys. Chem. B, 113 (1), pp 178–187 (2008).
  17. 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.  274, 44-49(2008).
  18. J.J. Potoff Zeena Issa, Charles Manke and Bhanu Jena, “Ca2+-dimethylphosphate complex formation: providing insight into Ca2+ mediated local dehydration and membrane fusion in cells,” Cell Biology Int. 32, 361-366 (2008).
  19. M. Ketko and J. J. Potoff, “Effect of Partial Charge Parameterization on the Phase Behavior of Dimethyl Ether,” Mol. Sim. 33, 769-776 (2007).

  20.  G. Kamath and J. J. Potoff, “Vapor-Liquid Equilibria of Diethylamine+Methanol, Diethylamine+Acetone and Diethylamine+Acetonitrile: Predictions of Atomistic Computer Simulations,” J. Phys. Chem. C, 111, 1451-1458 (2007).

  21. G. Kamath and J. J. Potoff, “Monte Carlo Predictions for the Phase Behavior of H2S+n-alkane, H2S+CO2, CO2+CH4 and H2S+CO2+CH4 Mixtures,” Fluid Phase Equil., 246, 71-78 (2006).

  22. 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., 240, 46-55 (2005).

  23. 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).

  24. G. Kamath, G. Georgiev, and J. J. Potoff, “Molecular Modeling of Phase Behavior and Microstructure of Acetone-Chloroform-Methanol Binary Mixtures,” J. Phys. Chem. B, 109, 19463-19473 (2005). 

  25. G. Kamath, N. Lubna, and J. J. Potoff, “Effect of partial charge parameterization on the fluid phase behavior of hydrogen sulfide,” J. Chem. Phys., 123, 124505 (2005).

  26. S. L. Weitz and J. J. Potoff, “Effect of quadrupole moment on the phase behavior of binary mixtures containing ethene,” Fluid Phase Equil., 234, 144-150 (2005). 

  27.  J. M. Stubbs, J. J. Potoff, B. Chen 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).  

  28.  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., 108, 141300-14136 (2004).  

  29.  J. J. Potoff and J. I. Siepmann, “Vapor-Liquid Phase Equilibria for Linear and Branched Alkane Monolayers Physisorbed on Au(111),” Langmuir, 18, 6088-6095 (2002).

  30. J. M. Stubbs, B. Chen, J. J. Potoff and J. I. Siepmann, “Monte Carlo Calculations for the Phase Equilibria of Alkanes, Alcohols, Water and Their Mixtures,” Fluid Phase Equil., 183/184, 301-309 (2001). 

  31.  J. J. Potoff and J. I. Siepmann, “Vapor-Liquid Equilibria of Mixtures Containing Alkanes, Carbon Dioxide and Nitrogen,” AICHE J., 47, 1676-1682 (2001).

  32.  B. Chen, J. J. Potoff and J. I. Siepmann, “Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Alcohols,” J Phys. Chem. B, 105, 3093-3104 (2001). 

  33.  J. J. Potoff and J. I. Siepmann, “Effect of Branching on the Fluid Phase Behavior of Alkane Monolayers,” Phys. Rev. Lett., 85, 3460-3463 (2000).

  34.  J. J. Potoff and A. Z. Panagiotopoulos, “Surface Tension of the 3-Dimensional Lennard-Jones Fluid From Histogram-Reweighting Monte Carlo Simulations,” J. Chem. Phys., 112, 6411-6415 (2000).

  35.  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). 

  36.  J. J. Potoff, J. R. Errington, and A. Z. Panagiotopoulos, “Molecular Simulation for Mixtures of Polar and Non-Polar Components,” Molec. Phys., 97, 1073-1083 (1999). 

  37.  J. J. Potoff and A. Z. Panagiotopoulos, “Critical Point and Phase Behavior of the Pure Fluid and a Lennard-Jones Mixture,” J. Chem. Phys., 109, 10914-10920 (1999).