TY - JOUR
T1 - A radial distribution function-based open boundary force model for multi-centered molecules
AU - Neumann, Philipp
AU - Eckhardt, Wolfgang
AU - Bungartz, Hans-Joachim
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): UK-C0020
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.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.
PY - 2014/4/23
Y1 - 2014/4/23
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/597387
UR - https://www.worldscientific.com/doi/abs/10.1142/S0129183114500089
UR - http://www.scopus.com/inward/record.url?scp=84899479659&partnerID=8YFLogxK
U2 - 10.1142/S0129183114500089
DO - 10.1142/S0129183114500089
M3 - Article
SN - 0129-1831
VL - 25
SP - 1450008
JO - International Journal of Modern Physics C
JF - International Journal of Modern Physics C
IS - 06
ER -