Zobrazeno 1 - 10
of 59
pro vyhledávání: '"Jeffrey J. Potoff"'
Autor:
Brad Crawford, Umesh Timalsina, Co D. Quach, Nicholas C. Craven, Justin B. Gilmer, Clare McCabe, Peter T. Cummings, Jeffrey J. Potoff
Publikováno v:
Journal of Chemical Information and Modeling. 63:1218-1228
Publikováno v:
The journal of physical chemistry letters.
Deriving transferable pair potentials from experimental neutron and X-ray scattering measurements has been a longstanding challenge in condensed matter physics. State-of-the-art scattering analysis techniques estimate real-space microstructure from r
Publikováno v:
Molecular Physics. 117:3827-3839
In order to understand the role of fluorination on the interactions and partitioning of alcohols in aqueous and organic environments, isobaric-isothermal ensemble Monte Carlo simulations are used to determine environmental predictors, such as free en
Publikováno v:
Fluid Phase Equilibria. 486:106-118
The molecular exchange Monte Carlo (MEMC) method is extended to Gibbs ensemble Monte Carlo (GEMC). The utility of the MEMC method is demonstrated through the calculation of the free energies of transfer of n-alkanes from vapor into liquid 1-octanol,
Publikováno v:
Journal of Chemical & Engineering Data. 64:3701-3717
Histogram reweighting (HR) is a standard approach for converting grand canonical Monte Carlo (GCMC) simulation output into vapor–liquid coexistence properties (saturated liquid density, ρliqsat, sa...
Autor:
Brock Jackman, Younes Nejahi, Kamel Rushaidat, Jeffrey J. Potoff, Loren Schwiebert, Mohammad Soroush Barhaghi, Yuanzhe Li, Jason R. Mick
Publikováno v:
SoftwareX, Vol 9, Iss, Pp 20-27 (2019)
GPU Optimized Monte Carlo (GOMC) is open-source software for simulating molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a variety of ensembles, which include canonical, isothermal–isobaric, grand canonical,
Autor:
Ray A. Matsumoto, Justin B. Gilmer, Sharon C. Glotzer, Arthi Jayaraman, Ramanish Singh, Eric Jankowski, Peter T. Cummings, Ryan S. DeFever, Akos Ledeczi, Clare McCabe, Joshua T. Anderson, J. Ilja Siepmann, Jeremy C. Palmer, Edward J. Maginn, Jeffrey J. Potoff, Christopher R. Iacovella, Brad Crawford
Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to freely share
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c608792cc6fb6920f0630b88cc8f142
https://doi.org/10.22541/au.160675928.80358821/v1
https://doi.org/10.22541/au.160675928.80358821/v1
Autor:
Akshata R. Naik, Kenneth T. Lewis, Bhanu P. Jena, Eric R. Kuhn, Douglas J. Taatjes, Jeffrey J. Potoff, Xuequn Chen, Keith M. Kokotovich, Krishna Rao Maddipati, J. H. K. Hörber
Publikováno v:
The journal of physical chemistry. B. 123(32)
The cell plasma membrane is a highly dynamic organelle governing a wide range of cellular activities including ion transport, secretion, cell division, growth, and development. The fundamental process involved in the addition of new membranes to pre-
Autor:
Gregory Schwing, Younes Nejahi, Mohammad Soroush Barhaghi, Loren Schwiebert, Jeffrey J. Potoff
Publikováno v:
SoftwareX, Vol 13, Iss, Pp 100627-(2021)
Major updates in version 2.70 of GOMC include new Monte Carlo moves to enhance the sampling of phase space, such as Molecular Exchange Monte Carlo (MEMC), configurational-bias for molecules that contain rings, the crankshaft move, and a force/torque-
Publikováno v:
Journal of Chemical & Engineering Data. 61:1625-1631
Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine saturated liquid and vapor densities, vapor pressures, heats of vaporization, and compressibility factors for radon-222 from the normal boiling point