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

Type
Article

Authors
Neumann, Philipp
Eckhardt, Wolfgang
Bungartz, Hans-Joachim

KAUST Grant Number
UK-C0020

Online Publication Date
2014-04-23

Print Publication Date
2014-06

Date
2014-04-23

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.

Acknowledgements
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.

Publisher
World Scientific Pub Co Pte Lt

Journal
International Journal of Modern Physics C

DOI
10.1142/S0129183114500089

Permanent link to this record