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Cited by 160

The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.

Static and Dynamic Properties of a n-C100H202 Melt from Molecular Dynamics Simulations

Paul, W., Smith, Grant D., Yoon, Do Y.·1997·Macromolecules
DOI 10.1021/ma971184d
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Abstract

We present in this work results from atomistic molecular dynamics simulations of a n -C 100 H 202 melt. This work represents a first effort to simulate a fully equilibrated ensemble of chains of sufficient length to follow Gaussian chains statistics and hence Rouse-like chain dynamics, employing well-validated, realistic potentials. In order to allow full equilibration the simulations were performed at experimental densities at high temperatures (≥450 K). Here we report on the static and dynamic properties of the melt obtained from two models, a united atom and an explicit atom model, and compare these results with experiment. These comparisons allow for a quantitative evaluation of the models and provide insight into the modeled system and the influence of the level of atomistic detail considered.

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Citations

Cites

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Cited by

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Metadata

Authors
Paul, W., Smith, G. D., & Yoon, D. Y.
Venue
Macromolecules
Publisher
American Chemical Society (ACS)
Published
1997-12-01
Volume
30
Issue
25
Pages
7772-7780
ISSN
  • 0024-9297 (ISSN-L)
  • 1520-5835
DOI
10.1021/ma971184d
OpenAlex
W166536883
Cited by
160
References
3
FWCI
17.69
Type
journal article
Language
en
Open access
closed

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