Search Results - "Potoff, Jeffrey J"

Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen by Potoff, Jeffrey J., Siepmann, J. Ilja

“…New force fields for carbon dioxide and nitrogen are introduced that quantitatively reproduce the vapor–liquid equilibria (VLE) of the neat systems and their…”
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Molecular Modeling of Phase Behavior and Microstructure of Acetone−Chloroform−Methanol Binary Mixtures by Kamath, Ganesh, Georgiev, Grigor, Potoff, Jeffrey J

“…Force fields based on a Lennard-Jones (LJ) 12-6 plus point charge functional form are developed for acetone and chloroform specifically to reproduce the…”
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Transferable Force Fields from Experimental Scattering Data with Machine Learning Assisted Structure Refinement by Shanks, Brennon L., Potoff, Jeffrey J., Hoepfner, Michael P.

“…Deriving transferable pair potentials from experimental neutron and X-ray scattering measurements has been a longstanding challenge in condensed matter…”
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Mie Potentials for Phase Equilibria: Application to Alkenes by Potoff, Jeffrey J, Kamath, Ganesh

“…Transferable united-atom force fields based on Mie potentials are presented for alkenes. Monte Carlo simulations in the grand canonical ensemble, combined with…”
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Mie Potentials for Phase Equilibria Calculations: Application to Alkanes and Perfluoroalkanes by Potoff, Jeffrey J, Bernard-Brunel, Damien A

“…Transferable united-atom force fields, based on n − 6 Lennard-Jones potentials, are presented for normal alkanes and perfluorocarbons. It is shown that by…”
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Prediction of 1-octanol-water and air-water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations by Bhatnagar, Navendu, Kamath, Ganesh, Potoff, Jeffrey J

“…United-atom force fields, based on the Transferable Potentials for Phase Equilibria (TraPPE), are developed for twelve nitro-aromatic compounds, which include…”
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Development of an Optimized Intermolecular Potential for Sulfur Dioxide by Ketko, MaryBeth H, Kamath, Ganesh, Potoff, Jeffrey J

“…A new force field for sulfur dioxide, capable of predicting accurately the vapor−liquid equilibria, critical properties, vapor pressure, and heats of…”
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Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations by Bhatnagar, Navendu, Kamath, Ganesh, Chelst, Issac, Potoff, Jeffrey J

“…The 1-octanol-water partition coefficient log K(ow) of a solute is a key parameter used in the prediction of a wide variety of complex phenomena such as drug…”
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Effect of fluorination on the partitioning of alcohols by Soroush Barhaghi, Mohammad, Luyet, Chloe, Potoff, Jeffrey J.

“…In order to understand the role of fluorination on the interactions and partitioning of alcohols in aqueous and organic environments, isobaric-isothermal…”
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MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC by Crawford, Brad, Timalsina, Umesh, Quach, Co D, Craven, Nicholas C, Gilmer, Justin B, McCabe, Clare, Cummings, Peter T, Potoff, Jeffrey J

“…MoSDeF-GOMC is a python interface for the Monte Carlo software GOMC to the Molecular Simulation Design Framework (MoSDeF) ecosystem. MoSDeF-GOMC automates the…”
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Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes by Stubbs, John M, Potoff, Jeffrey J, Siepmann, J. Ilja

“…The extension of the transferable potentials for phase equilibria−united atom (TraPPE−UA) force field to the ether, glycol, ketone, and aldehyde…”
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Biomolecular Simulations with the Transferable Potentials for Phase Equilibria: Extension to Phospholipids by Bhatnagar, Navendu, Kamath, Ganesh, Potoff, Jeffrey J.

“…The Transferable Potentials for Phase Equilibria (TraPPE) is extended to zwitterionic and charged lipids including phosphatidylcholine (PC),…”
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The effect of fluorination on the physical properties and the free energies of hydration of 1-alcohols by Zygmunt, William, Potoff, Jeffrey J.

“…[Display omitted] •Molecular dynamics simulations were used to determine the free energies of hydration for fluorotelomer alcohols.•Both the OPLS-AA and…”
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Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes by Mick, Jason R, Soroush Barhaghi, Mohammad, Jackman, Brock, Schwiebert, Loren, Potoff, Jeffrey J

“…A transferable united-atom (UA) force field based on Mie potentials is presented for branched alkanes. The performance of the optimized Mie potential…”
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Optimised Mie potentials for phase equilibria: application to alkynes by Soroush Barhaghi, Mohammad, Mick, Jason R., Potoff, Jeffrey J.

“…A transferable united-atom force field, based on Mie potentials, is presented for alkynes. The performance of the optimised Mie potential parameters is…”
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Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria by Messerly, Richard A, Soroush Barhaghi, Mohammad, Potoff, Jeffrey J, Shirts, Michael R

“…Histogram reweighting (HR) is a standard approach for converting grand canonical Monte Carlo (GCMC) simulation output into vapor–liquid coexistence properties…”
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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 by Chen, Bin, Potoff, Jeffrey J, Siepmann, J. Ilja

“…The transferable potentials for phase equilibria-united atom (TraPPE-UA) force field for hydrocarbons is extended to primary, secondary, and tertiary alcohols…”
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Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman by Sokkalingam, Nandhini, Kamath, Ganesh, Coscione, Maria, Potoff, Jeffrey J

“…The transferable potentials for phase equilibria force field is extended to dimethylmethylphosphonate (DMMP), sarin, and soman by introducing a new interaction…”
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Prediction of Radon-222 Phase Behavior by Monte Carlo Simulation by Mick, Jason R, Soroush Barhaghi, Mohammad, Potoff, Jeffrey J

“…Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine saturated liquid and vapor densities, vapor pressures,…”
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Self-Assembly and Biogenesis of the Cellular Membrane are Dictated by Membrane Stretch and Composition by Naik, Akshata R, Kuhn, Eric R, Lewis, Kenneth T, Kokotovich, Keith M, Maddipati, Krishna R, Chen, Xuequn, Hörber, J. H. K, Taatjes, Douglas J, Potoff, Jeffrey J, Jena, Bhanu P

“…The cell plasma membrane is a highly dynamic organelle governing a wide range of cellular activities including ion transport, secretion, cell division, growth,…”
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