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Issue 5, 2015
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Calculating pressure in polymer lattice simulations

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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.

Graphical abstract: Calculating pressure in polymer lattice simulations

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Publication details

The article was received on 02 Oct 2014, accepted on 30 Oct 2014 and first published on 30 Oct 2014


Article type: Paper
DOI: 10.1039/C4SM02194K
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Soft Matter, 2015,11, 862-870

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    Calculating pressure in polymer lattice simulations

    P. Zhang and Q. Wang, Soft Matter, 2015, 11, 862
    DOI: 10.1039/C4SM02194K

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