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Title: Two and Three Dimensional Nonlocal DFT for Inhomogeneous Fluids II: Solvated Polymers as a Benchmark Problem

Abstract

In a previous companion paper, we presented the details of our algorithms for performing nonlocal density functional theory (DFT) calculations in complex 2D and 3D geometries. We discussed scaling and parallelization, but did not discuss other issues of performance. In this paper, we detail the precision of our methods with respect to changes in the mesh spacing. This is a complex issue because given a Cartesian mesh, changes in mesh spacing will result in changes in surface geometry. We discuss these issue using a series of rigid solvated polymer models including square rod polymers, cylindrical polymers, and bead-chain polymers. By comparing the results of the various models, it becomes clear that surface curvature or roughness plays an important role in determining the strength of structural solvation forces between interacting solvated polymers. The results in this paper serve as benchmarks for future application of these algorithms to complex fluid systems.

Authors:
;
Publication Date:
Research Org.:
Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
9712
Report Number(s):
SAND99-2076J
TRN: AH200125%%23
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article
Journal Name:
Journal Computational Physics
Additional Journal Information:
Other Information: Submitted to Journal Computational Physics; PBD: 9 Aug 1999
Country of Publication:
United States
Language:
English
Subject:
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALGORITHMS; BENCHMARKS; FUNCTIONALS; PERFORMANCE; POLYMERS; ROUGHNESS; SOLVATION; TWO-DIMENSIONAL CALCULATIONS; THREE-DIMENSIONAL CALCULATIONS; MORPHOLOGY

Citation Formats

Frink, Laura J. Douglas, and Salinger, Andrew G. Two and Three Dimensional Nonlocal DFT for Inhomogeneous Fluids II: Solvated Polymers as a Benchmark Problem. United States: N. p., 1999. Web. doi:10.1007/s003590050385.
Frink, Laura J. Douglas, & Salinger, Andrew G. Two and Three Dimensional Nonlocal DFT for Inhomogeneous Fluids II: Solvated Polymers as a Benchmark Problem. United States. doi:10.1007/s003590050385.
Frink, Laura J. Douglas, and Salinger, Andrew G. Mon . "Two and Three Dimensional Nonlocal DFT for Inhomogeneous Fluids II: Solvated Polymers as a Benchmark Problem". United States. doi:10.1007/s003590050385. https://www.osti.gov/servlets/purl/9712.
@article{osti_9712,
title = {Two and Three Dimensional Nonlocal DFT for Inhomogeneous Fluids II: Solvated Polymers as a Benchmark Problem},
author = {Frink, Laura J. Douglas and Salinger, Andrew G.},
abstractNote = {In a previous companion paper, we presented the details of our algorithms for performing nonlocal density functional theory (DFT) calculations in complex 2D and 3D geometries. We discussed scaling and parallelization, but did not discuss other issues of performance. In this paper, we detail the precision of our methods with respect to changes in the mesh spacing. This is a complex issue because given a Cartesian mesh, changes in mesh spacing will result in changes in surface geometry. We discuss these issue using a series of rigid solvated polymer models including square rod polymers, cylindrical polymers, and bead-chain polymers. By comparing the results of the various models, it becomes clear that surface curvature or roughness plays an important role in determining the strength of structural solvation forces between interacting solvated polymers. The results in this paper serve as benchmarks for future application of these algorithms to complex fluid systems.},
doi = {10.1007/s003590050385},
journal = {Journal Computational Physics},
number = ,
volume = ,
place = {United States},
year = {1999},
month = {8}
}