AI Article Synopsis
- The study investigates the applicability of the reverse nonequilibrium molecular dynamics (RNEMD) simulation method using unentangled Kremer-Grest type chains.
- Findings reveal that increasing shear rate leads to inhomogeneous temperature and density, but the average viscosity remains consistent with results from the SLLOD method.
- It is confirmed that the inhomogeneity in temperature and density does not significantly impact the conformation of the polymers.
Article Abstract
Although the reverse nonequilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against an unentangled melt of the Kremer-Grest type chain. The simulation results indicate that as the shear rate increases, the temperature and density become inhomogeneous. However, the average viscosity remains consistent with the results obtained using the SLLOD method under homogeneous temperature and density. We also confirm that the temperature-density inhomogeneity does not significantly affect polymer conformation.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jctc.4c01007 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!