Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Scott J. Wierzchowski"'
Publikováno v:
Molecular Physics. 104:503-513
The potential energy surface for trimers of hydrogen fluoride is examined for multiple arrangements of the three-molecule cluster. Several established approaches to model the potential energy are examined, including a strictly pairwise additive poten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::823cdfe993dc28fd3126601837a54c5b
https://doi.org/10.1080/00268970500424321
https://doi.org/10.1080/00268970500424321
Autor:
David A. Kofke, Scott J. Wierzchowski
Publikováno v:
Industrial & Engineering Chemistry Research. 43:218-227
Isothermal−isobaric Monte Carlo molecular simulations are performed to estimate the vapor-phase fugacity coefficients of hydrogen fluoride and water in their mixtures, covering the full range of composition at experimentally known saturation temper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f079dd89e60e8079a4fe73dd2e2a819
https://doi.org/10.1021/ie030437q
https://doi.org/10.1021/ie030437q
Autor:
Scott J. Wierzchowski, David A. Kofke
Publikováno v:
The Journal of Physical Chemistry B. 107:12808-12813
We apply isothermal-isobaric Monte Carlo molecular simulation to measure the vapor-phase fugacity coefficients and equation of state of three fixed-charge models of water: SPC/E, MSPC/E, and TIP3P. State conditions correspond to the experimental vapo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fea16283318d389b5f58e6595be50f34
https://doi.org/10.1021/jp0351270
https://doi.org/10.1021/jp0351270
Publikováno v:
The Journal of Chemical Physics. 119:7365-7371
A molecular-orbital derived polarizable potential function is developed to model liquid and supercritical fluid hydrogen fluoride. The model is based on a novel application of a combined quantum-mechanical and molecular-mechanical (QM/MM) approach, w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1d76b6b10d9c6336a3c3f448fe17d3c
https://doi.org/10.1063/1.1607919
https://doi.org/10.1063/1.1607919
Autor:
David A. Kofke, Scott J. Wierzchowski
Publikováno v:
The Journal of Chemical Physics. 119:6092-6099
Several variations of ab initio based molecular models for hydrogen fluoride (HF) are examined by Monte Carlo molecular simulation to determine their bulk-phase properties. The models are taken from the literature, and represent fits of functional fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::90f550764fea8982a38dd553a61aac86
https://doi.org/10.1063/1.1602068
https://doi.org/10.1063/1.1602068
Autor:
David A. Kofke, Scott J. Wierzchowski
Publikováno v:
Fluid Phase Equilibria. :249-256
We present a method for accelerating convergence of Monte Carlo (MC) simulations of associating fluids and describe its application to a model for hydrogen fluoride. The new bias scheme preferentially attempts MC trials that lead to unbonding–bondi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63d41e87d0583a8e933743c565130867
https://doi.org/10.1016/s0378-3812(01)00671-9
https://doi.org/10.1016/s0378-3812(01)00671-9
Autor:
David A. Kofke, Scott J. Wierzchowski
Publikováno v:
The Journal of Chemical Physics. 114:8752-8762
We present a method for accelerating convergence of Monte Carlo simulations of associating fluids. Such fluids exhibit strong, short-ranged, orientation-specific intermolecular attractions which are difficult to sample via conventional molecular simu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34532ba63cb1564d116ec0c14416dfd4
https://doi.org/10.1063/1.1369131
https://doi.org/10.1063/1.1369131
Publikováno v:
Journal of Chemical Physics; 10/8/2003, Vol. 119 Issue 14, p7365, 7p, 2 Charts, 6 Graphs
Publikováno v:
Journal of Chemical Physics; 9/22/2003, Vol. 119 Issue 12, p6092, 8p, 1 Chart, 6 Graphs