Journal article
Relative resolution: A hybrid formalism for fluid mixtures
The Journal of chemical physics, v 143(24), p243107
28 Dec 2015
PMID: 26723592
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
We show here that molecular resolution is inherently hybrid in terms of relative separation. While nearest neighbors are characterized by a fine-grained (geometrically detailed) model, other neighbors are characterized by a coarse-grained (isotropically simplified) model. We notably present an analytical expression for relating the two models via energy conservation. This hybrid framework is correspondingly capable of retrieving the structural and thermal behavior of various multi-component and multi-phase fluids across state space. (C) 2015 Author(s).
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Details
- Title
- Relative resolution: A hybrid formalism for fluid mixtures
- Creators
- Aviel Chaimovich - Max Planck Institute for Polymer ResearchChristine Peter - University of KonstanzKurt Kremer - Max Planck Institute for Polymer Research
- Publication Details
- The Journal of chemical physics, v 143(24), p243107
- Publisher
- Amer Inst Physics
- Number of pages
- 5
- Grant note
- Alexander von Humboldt Foundation
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000370412900013
- Scopus ID
- 2-s2.0-84942465887
- Other Identifier
- 991021010834904721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical