A radial distribution function-based open boundary force model for multi-centered molecules
KAUST Grant NumberUK-C0020
Online Publication Date2014-04-23
Print Publication Date2014-06
Permanent link to this recordhttp://hdl.handle.net/10754/597387
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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.
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.
SponsorsThis 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.
PublisherWorld Scientific Pub Co Pte Lt