Computational Modeling and Simulations of Carbon Nanomaterials

Dear Colleagues,

The complex and intriguing mechanical/physical properties of polymeric materials, originating from multiple spatial and temporal scales, call for advanced multiscale computational techniques in order to account for all important mechanisms in polymers.

Recent decades have witnessed an explosion of research into the physical, mechanical, electrical, and chemical properties of carbon-based nanomaterials, since the discovery of carbon nanotubes (CNTs) by Iijima in 1991. Carbon nanomaterials offer unique advantages in a wealth of applications such as sensors, electronics, composites, catalysts, energy storage, etc. due to its excellent high surface-volume ratio, high electrical conductivity, chemical stability, and strong mechanical strength. Meanwhile, computational modeling and simulation, such as density function theory, molecular dynamics, and coarse-grained molecular simulations, has been emerging as an indispensable tool to complement and/or guide experiments in this carbon nanomaterials field.

This Special Issue is dedicated to recent research advances in computational modeling and theoretical analysis in carbon-based nanomaterials and their relevant applications, irrespective of the properties of interest, and, more specifically, to molecular dynamics methods, coarse-grained methods, finite element methods, and multiscale computational methods in carbon nanomaterials.

Dr. Xianqiao Wang
Prof. Dr. Tienchong Chang
Guest Editors

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