Calculating pressure in polymer lattice simulations. Issue 5 (18th November 2014)

• Record Type: Journal Article
• Authors: Zhang, Pengfei; Wang, Qiang
• Is Part Of: Soft matter. Volume 11:Issue 5(2015)
• Page Start: 862
• Page End: 870
• Publication Date: 2014-11-18
• Subjects: Soft condensed matter -- Periodicals; 530.413
• DOI: 10.1039/c4sm02194k
• Languages: English
• ISSNs: 1744-683X

Abstract

Abstract : Several novel, efficient, and accurate methods are proposed to calculate the bulk pressure in polymer lattice Monte Carlo simulations. Abstract : We propose several novel methods for calculating the bulk pressure in polymer lattice simulations. Our first method combines chain insertion/deletion with Wang–Landau – Optimized Ensemble sampling in the space of number of chains n, which is very efficient and accurate at low to intermediate polymer volume fractions ϕ ( e.g., ≲0.7). We then propose two methods in canonical-ensemble simulations to efficiently and accurately calculate the bulk pressure at high ϕ where chain insertion/deletion becomes inefficient. Finally, combining these methods leads to complete thermodynamics over the entire range of continuous and exact ϕ -values with negligible finite-size effects. We also analyze in detail the error caused by the cut-off in n -space.