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

Conference ·
ORCiD logo [1];  [2]
  1. ORNL
  2. University of Washington, Seattle
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-00OR22725
OSTI ID:
1429212
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

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Nonlinearities of organic electro-optic materials in nanoscale slots and implications for the optimum modulator design journal January 2017
The directional contact distance of two ellipsoids: Coarse-grained potentials for anisotropic interactions journal November 2005
Building Water Models: A Different Approach journal October 2014

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