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Hierarchical simulation approach to structure and dynamics of polymers |
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| Authors: | Alfred Uhlherr Doros N Theodorou |
| Affiliation: | aCSIRO Molecular Science, Bag 10, Clayton South, Victoria 3169, Australia;bDepartment of Chemical Engineering, University of Patras and Institute of Chemical Engineering and High Temperature Chemical Processes, GR 26500 Patras, Greece |
| Abstract: | Many different theoretical and simulation techniques are available for studying the properties of polymer systems, over a wide range of length and time scales. Recent progress has seen a major improvement in the links between the different scales. Thus quantitative and rigorous connections between molecular structure and bulk properties for microstructurally complex materials could soon become a reality. |
| Keywords: | Abbreviations: HMC hybrid MC MC Monte Carlo MD molecular dynamics MM molecular mechanics RIS rotational isomeric state TST transition state theory |
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