Multiscale computations for carbon nanotubes based on a hybrid QM/QC (quantum mechanical and quasicontinuum) approach

Park, Jong Youn; Park, Chan-Hyun; Park, Jae Shin; Kong, Ki−jeong; Chang, Hyunju; Im, Seyoung

doi:10.1016/j.jmps.2009.11.009

Cited by 10 publications

(1 citation statement)

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“…Therefore, it allows for an adaptive modification of the resolution within the coexisting models which promotes the accuracy where needed and provides the required precision. In concurrent approaches, on the other hand, different scales are coupled often by a step-wise transfer of information between different methods, for instance we refer to Youn Park et al [ 499 ]. Therefore, some authors introduce adaptive resolution simulations as a separate class of multiscale approaches to emphasize these different aspects [ 32 ].…”

Section: Multiscale Strategiesmentioning

confidence: 99%

A Review of Multiscale Computational Methods in Polymeric Materials

2017

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Polymeric materials display distinguished characteristics which stem from the interplay of phenomena at various length and time scales. Further development of polymer systems critically relies on a comprehensive understanding of the fundamentals of their hierarchical structure and behaviors. As such, the inherent multiscale nature of polymer systems is only reflected by a multiscale analysis which accounts for all important mechanisms. Since multiscale modelling is a rapidly growing multidisciplinary field, the emerging possibilities and challenges can be of a truly diverse nature. The present review attempts to provide a rather comprehensive overview of the recent developments in the field of multiscale modelling and simulation of polymeric materials. In order to understand the characteristics of the building blocks of multiscale methods, first a brief review of some significant computational methods at individual length and time scales is provided. These methods cover quantum mechanical scale, atomistic domain (Monte Carlo and molecular dynamics), mesoscopic scale (Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann method), and finally macroscopic realm (finite element and volume methods). Afterwards, different prescriptions to envelope these methods in a multiscale strategy are discussed in details. Sequential, concurrent, and adaptive resolution schemes are presented along with the latest updates and ongoing challenges in research. In sequential methods, various systematic coarse-graining and backmapping approaches are addressed. For the concurrent strategy, we aimed to introduce the fundamentals and significant methods including the handshaking concept, energy-based, and force-based coupling approaches. Although such methods are very popular in metals and carbon nanomaterials, their use in polymeric materials is still limited. We have illustrated their applications in polymer science by several examples hoping for raising attention towards the existing possibilities. The relatively new adaptive resolution schemes are then covered including their advantages and shortcomings. Finally, some novel ideas in order to extend the reaches of atomistic techniques are reviewed. We conclude the review by outlining the existing challenges and possibilities for future research.

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Section: Multiscale Strategiesmentioning

confidence: 99%