Two- and Three-Dimensional Nonlocal Density Functional Theory for Inhomogeneous Fluids: II. Solvated Polymers as a Benchmark Problem

✍ Scribed by Laura J. Douglas Frink; Andrew G. Salinger

• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 307 KB
• Volume: 159
• Category: Article
• ISSN: 0021-9991
• DOI: 10.1006/jcph.2000.6455

✦ Synopsis

In a previous companion paper, we presented the details of our algorithms for performing nonlocal density functional theory calculations in complex two-and three-dimensional 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 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 application of these algorithms to complex fluid systems.