Journal article
Concurrent dual-resolution Monte Carlo simulation of liquid methane
The Journal of chemical physics, v 123(23), pp 234101-234101-13
15 Dec 2005
PMID: 16392908
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
We conduct molecular simulations of liquid methane in a system where molecular resolution fluctuates between atomically explicit and spherically symmetric united atoms. An appropriate dual-resolution canonical ensemble is constructed using (a) effective united atom pair potentials and (b) resolution-control potentials that confine explicit and united atoms chiefly to different slabs in the simulation domain. A Monte Carlo simulation is developed to sample this ensemble. We show that compatibility of the united-atom potentials with the explicit potentials in a concurrent simulation can be tuned by adjusting the width of the interface between the two resolution regions and by direct modification of the united-atom pair potentials. Our results lay the groundwork for treatment of larger atomically specific molecules with similar concurrent multiresolution techniques.
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Details
- Title
- Concurrent dual-resolution Monte Carlo simulation of liquid methane
- Creators
- Cameron F Abrams - Department of Chemical and Biological Engineering, Drexel University, Philadelphia, Pennsylvania 19104, USA. cfa22@drexel.edu
- Publication Details
- The Journal of chemical physics, v 123(23), pp 234101-234101-13
- Publisher
- American Institute of Physics (AIP); United States
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000234145900006
- Scopus ID
- 2-s2.0-29244444027
- Other Identifier
- 991014878537904721
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InCites Highlights
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- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical