Submission Deadline: 01 June 2025 View: 212 Submit to Special Issue
Prof. Xiaowei Zeng, University of Texas at San Antonio, USA
Prof. Xianqiao Wang, University of Georgia, USA
Prof. Jiaoyan Li, University at Buffalo, USA
Prof. Ning Liu, Tongji University, China
Computational modeling and simulation have been emerging as an indispensable tool nowadays to complement and/or guide the experiments in every field. The complex and intriguing mechanical/physical properties of polymeric materials, originating from the multiple spatial and temporal scales, call for the advanced multiscale computational techniques in order to account for all important mechanisms in polymers. Since more and more accurate interatomic potentials for a wide range of materials have been developed based on quantum-mechanical calculations, all-atomistic molecular dynamics simulations have become a powerful tool for analyzing complex physical phenomena, i.e. bond vibrations, diffusion and rheology of polymeric materials. However, the length and time scales that can be probed using all-atomistic molecular dynamics simulations are still fairly limited, since all the atoms are explicitly considered and their electrostatic interactions are long-ranged. This special issue is dedicated to the recent research advances in computational modeling and theoretical analysis in the polymeric materials from nano to macro scales irrespective of the properties of interest, more specifically, to molecular dynamics methods, coarse-grained methods, finite element methods, and multiscale computational methods in polymer science.
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