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Cited by 282

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A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture

Open access
Karayiannis, Nikos Ch., Mavrantzas, Vlasis G., Theodorou, Doros N.·2002·Physical Review Letters
DOI 10.1103/physrevlett.88.105503
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Abstract

Two novel connectivity-altering atomistic Monte Carlo moves are presented for the fast equilibration of condensed phases of long-chain systems with a variety of chain architectures. With the new moves, isotropic or oriented melts of linear or long-chain branched polymers, dense brushes of terminally grafted macromolecules, and cyclic peptides can be simulated. Results concerning the structural, conformational, and volumetric properties of linear, monodisperse polyethylene melts, simulated with a new united-atom molecular model, are in excellent agreement with experimental data.

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Metadata

Authors
Karayiannis, N. C., Mavrantzas, V. G., & Theodorou, D. N.
Venue
Physical Review Letters
Publisher
American Physical Society (APS)
Published
2002-02-25
Volume
88
Issue
10
Pages
105503-105503
ISSN
  • 0031-9007 (ISSN-L)
  • 1079-7114
DOI
10.1103/physrevlett.88.105503
OpenAlex
W1995116238
Cited by
282
References
0
FWCI
8.20
Type
journal article
Language
en
Open access
green

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CoChat. (2026). Citation check: A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture. https://app.cochat.ai/papers/10.1103/physrevlett.88.105503
The paper
Karayiannis, N. C., Mavrantzas, V. G., & Theodorou, D. N. (2002). A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture. Physical Review Letters. https://doi.org/10.1103/physrevlett.88.105503

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.