Two- and three-dimensional nonlocal density functional theory for inhomogeneous fluids. 2. Solvated polymers as a benchmark problem
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:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 20030413
- Journal Information:
- Journal of Computational Physics, Vol. 159, Issue 2; Other Information: PBD: 10 Apr 2000; ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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