Document Detail

Calculating pressure in polymer lattice simulations.
MedLine Citation:
PMID:  25407232     Owner:  NLM     Status:  Publisher    
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.
Pengfei Zhang; Qiang Wang
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-11-18
Journal Detail:
Title:  Soft matter     Volume:  -     ISSN:  1744-6848     ISO Abbreviation:  Soft Matter     Publication Date:  2014 Nov 
Date Detail:
Created Date:  2014-11-19     Completed Date:  -     Revised Date:  2014-11-20    
Medline Journal Info:
Nlm Unique ID:  101295070     Medline TA:  Soft Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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