NDLI: Application of the TraPPE Force Field to Predicting Isothermal Pressure–Volume Curves at High Pressures and High Temperatures

Content Provider	Springer Nature Link
Author	Eggimann, Becky L. Siepmann, J. Ilja Fried, Laurence E.
Copyright Year	2007
Abstract	Knowledge of the thermophysical properties of materials at extreme pressure and temperature conditions is essential for improving our understanding of many planetary and detonation processes. Significant gaps in what is known about the behavior of materials at high density and high temperature exist, largely, due to the limitations and dangers of performing experiments at the necessary extreme conditions. Modeling these systems through the use of equations of state and particle-based simulation methods significantly extends the range of pressures and temperatures that can be safely studied. The reliability of such calculations depend on the accuracy of the models used. Here we present an assessment of the united-atom version of the TraPPE (transferable potentials for phase equilibria) force field and single-site exp-6 representations for methane, methanol, oxygen, and ammonia at extreme conditions. As shown by Monte Carlo simulations in the isobaric–isothermal ensemble, the TraPPE models, despite being parameterized to the vapor–liquid coexistence curve (i.e., relatively mild conditions), perform remarkably well in the high-pressure/high-temperature regime. The single-site exp-6 models can fit experimental data in the high-pressure/temperature regime very well, but the parameters are less transferable to conditions below the critical temperature.
Starting Page	796
Ending Page	804
Page Count	9
File Format	PDF
ISSN	0195928X
Journal	International Journal of Thermophysics
Volume Number	28
Issue Number	3
e-ISSN	15729567
Language	English
Publisher	Springer US
Publisher Date	2007-08-08
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Equation of state Extreme conditions Monte Carlo simulation Transferable force field Physical Chemistry Industrial Chemistry/Chemical Engineering Mechanics Condensed Matter
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics

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Application of the TraPPE Force Field to Predicting Isothermal Pressure–Volume Curves at High Pressures and High Temperatures

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