A radial distribution function-based open boundary force model for multi-centered molecules

Handle URI:
http://hdl.handle.net/10754/597387
Title:
A radial distribution function-based open boundary force model for multi-centered molecules
Authors:
Neumann, Philipp; Eckhardt, Wolfgang; Bungartz, Hans-Joachim
Abstract:
We derive an expression for radial distribution function (RDF)-based open boundary forcing for molecules with multiple interaction sites. Due to the high-dimensionality of the molecule configuration space and missing rotational invariance, a computationally cheap, 1D approximation of the arising integral expressions as in the single-centered case is not possible anymore. We propose a simple, yet accurate model invoking standard molecule- and site-based RDFs to approximate the respective integral equation. The new open boundary force model is validated for ethane in different scenarios and shows very good agreement with data from periodic simulations. © World Scientific Publishing Company.
Citation:
Neumann P, Eckhardt W, Bungartz H-J (2014) A radial distribution function-based open boundary force model for multi-centered molecules. International Journal of Modern Physics C 25: 1450008. Available: http://dx.doi.org/10.1142/S0129183114500089.
Publisher:
World Scientific Pub Co Pte Lt
Journal:
International Journal of Modern Physics C
KAUST Grant Number:
UK-C0020
Issue Date:
Jun-2014
DOI:
10.1142/S0129183114500089
Type:
Article
ISSN:
0129-1831; 1793-6586
Sponsors:
This publication is based on work supported by Award No. UK-C0020, made by King Abdullah University of Science and Technology (KAUST). We further gratefully acknowledge the support of the Faculty Graduate Center CeDoSIA at the Technische Universitat Munchen. We particularly thank Tijana Kovacevic for her dedicating work on the implementation of RDF-based boundary force models.
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Full metadata record

DC FieldValue Language
dc.contributor.authorNeumann, Philippen
dc.contributor.authorEckhardt, Wolfgangen
dc.contributor.authorBungartz, Hans-Joachimen
dc.date.accessioned2016-02-25T12:32:09Zen
dc.date.available2016-02-25T12:32:09Zen
dc.date.issued2014-06en
dc.identifier.citationNeumann P, Eckhardt W, Bungartz H-J (2014) A radial distribution function-based open boundary force model for multi-centered molecules. International Journal of Modern Physics C 25: 1450008. Available: http://dx.doi.org/10.1142/S0129183114500089.en
dc.identifier.issn0129-1831en
dc.identifier.issn1793-6586en
dc.identifier.doi10.1142/S0129183114500089en
dc.identifier.urihttp://hdl.handle.net/10754/597387en
dc.description.abstractWe derive an expression for radial distribution function (RDF)-based open boundary forcing for molecules with multiple interaction sites. Due to the high-dimensionality of the molecule configuration space and missing rotational invariance, a computationally cheap, 1D approximation of the arising integral expressions as in the single-centered case is not possible anymore. We propose a simple, yet accurate model invoking standard molecule- and site-based RDFs to approximate the respective integral equation. The new open boundary force model is validated for ethane in different scenarios and shows very good agreement with data from periodic simulations. © World Scientific Publishing Company.en
dc.description.sponsorshipThis publication is based on work supported by Award No. UK-C0020, made by King Abdullah University of Science and Technology (KAUST). We further gratefully acknowledge the support of the Faculty Graduate Center CeDoSIA at the Technische Universitat Munchen. We particularly thank Tijana Kovacevic for her dedicating work on the implementation of RDF-based boundary force models.en
dc.publisherWorld Scientific Pub Co Pte Lten
dc.subjectMolecular dynamicsen
dc.subjectopen boundaryen
dc.subjectopen MDen
dc.subjectradial distribution functionen
dc.titleA radial distribution function-based open boundary force model for multi-centered moleculesen
dc.typeArticleen
dc.identifier.journalInternational Journal of Modern Physics Cen
dc.contributor.institutionTechnische Universitat Munchen, Munich, Germanyen
kaust.grant.numberUK-C0020en
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