Calculating pressure in polymer lattice simulations.
basic_science · Level V
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- Record sourced from PubMed, PMID 25407232.
- Also identified by DOI 10.1039/c4sm02194k.
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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.