Two- and three-dimensional nonlocal density functional theory for inhomogeneous fluids. 2. Solvated polymers as a benchmark problem

Journal Article · Mon Apr 10 04:00:00 EDT 2000 · Journal of Computational Physics

DOI:https://doi.org/10.1006/jcph.2000.6455· OSTI ID:20030413

Frink, L J.D.; Salinger, A G

In a previous companion paper, the authors presented the details of the algorithms for performing nonlocal density functional theory calculations in complex two- and three-dimensional geometries. The authors discussed scaling and parallelization, but did not discuss other issues of performance. In this paper, they detail the precision of the 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. The authors discuss these issues using a series of rigid solvated polymer models including square rod polymers, cylindrical polymers, and bead-chain polymers. In 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 applications of these algorithms to complex fluid systems.

• Research Organization: Sandia National Lab., Albuquerque, NM (US)
• Sponsoring Organization: US Department of Energy
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 20030413
• Journal Information: Journal of Computational Physics, Journal Name: Journal of Computational Physics Journal Issue: 2 Vol. 159; ISSN JCTPAH; ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
99 GENERAL AND MISCELLANEOUS
COLLOIDS
FLUIDS
MATHEMATICAL MODELS
POLYMERS
SCALING LAWS
SOLVATION
THREE-DIMENSIONAL CALCULATIONS
TWO-DIMENSIONAL CALCULATIONS