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Title: Shape matters: The case for Ellipsoids and Ellipsoidal Water

Abstract

We describe the shape potentials used for the van der Waals interactions between soft-ellipsoids used to coarse-grain molecular moieties in our Metropolis Monte-Carlo simulation software. The morphologies resulting from different expressions for these van der Waals interaction potentials are discussed for the case of a prolate spheroid system with a strong dipole at the ellipsoid center. We also show that the calculation of ellipsoids is, at worst, only about fivefold more expensive computationally when compared to a simple Lennard- Jones sphere. Finally, as an application of the ellipsoidal shape we parametrize water from the original SPC water model and observe – just through the difference in shape alone – a significant improvement of the O-O radial distribution function when compared to experimental data.

Authors:
ORCiD logo [1];  [2]
  1. ORNL
  2. University of Washington, Seattle
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1429212
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Journal Volume: 921; Conference: 30th CSP Annual Workshop - Athens, Ohio, United States of America - 2/20/2017 12:00:00 AM-2/24/2017 12:00:00 AM
Country of Publication:
United States
Language:
English

Citation Formats

Tillack, Andreas F., and Robinson, Bruce H. Shape matters: The case for Ellipsoids and Ellipsoidal Water. United States: N. p., 2017. Web. doi:10.1088/1742-6596/921/1/012015.
Tillack, Andreas F., & Robinson, Bruce H. Shape matters: The case for Ellipsoids and Ellipsoidal Water. United States. doi:10.1088/1742-6596/921/1/012015.
Tillack, Andreas F., and Robinson, Bruce H. Wed . "Shape matters: The case for Ellipsoids and Ellipsoidal Water". United States. doi:10.1088/1742-6596/921/1/012015. https://www.osti.gov/servlets/purl/1429212.
@article{osti_1429212,
title = {Shape matters: The case for Ellipsoids and Ellipsoidal Water},
author = {Tillack, Andreas F. and Robinson, Bruce H.},
abstractNote = {We describe the shape potentials used for the van der Waals interactions between soft-ellipsoids used to coarse-grain molecular moieties in our Metropolis Monte-Carlo simulation software. The morphologies resulting from different expressions for these van der Waals interaction potentials are discussed for the case of a prolate spheroid system with a strong dipole at the ellipsoid center. We also show that the calculation of ellipsoids is, at worst, only about fivefold more expensive computationally when compared to a simple Lennard- Jones sphere. Finally, as an application of the ellipsoidal shape we parametrize water from the original SPC water model and observe – just through the difference in shape alone – a significant improvement of the O-O radial distribution function when compared to experimental data.},
doi = {10.1088/1742-6596/921/1/012015},
journal = {},
issn = {1742-6588},
number = ,
volume = 921,
place = {United States},
year = {2017},
month = {11}
}

Conference:
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