Two and Three Dimensional Nonlocal DFT for Inhomogeneous Fluids II: Solvated Polymers as a Benchmark Problem
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.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 9712
- Report Number(s):
- SAND99-2076J; TRN: AH200125%%23
- Journal Information:
- Journal Computational Physics, Other Information: Submitted to Journal Computational Physics; PBD: 9 Aug 1999
- Country of Publication:
- United States
- Language:
- English
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