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A Review of Multiscale Computational Methods in Polymeric Materials

機(jī)譯：高分子材料的多尺度計(jì)算方法綜述

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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.
機(jī)譯：聚合材料顯示出杰出的特性，這些特性源于各種長(zhǎng)度和時(shí)間范圍內(nèi)現(xiàn)象的相互作用。聚合物系統(tǒng)的進(jìn)一步開(kāi)發(fā)至關(guān)重要地取決于對(duì)它們的層次結(jié)構(gòu)和行為的基礎(chǔ)的全面理解。這樣，聚合物系統(tǒng)固有的多尺度性質(zhì)只能通過(guò)考慮所有重要機(jī)理的多尺度分析來(lái)反映。由于多尺度建模是一個(gè)快速發(fā)展的多學(xué)科領(lǐng)域，因此出現(xiàn)的可能性和挑戰(zhàn)可能具有真正的多樣性。本綜述試圖對(duì)聚合物材料的多尺度建模和模擬領(lǐng)域中的最新發(fā)展提供一個(gè)相當(dāng)全面的概述。為了理解多尺度方法構(gòu)建塊的特性，首先簡(jiǎn)要介紹了一些在各個(gè)長(zhǎng)度和時(shí)間尺度上的重要計(jì)算方法。這些方法涵蓋了量子力學(xué)尺度，原子域（蒙特卡洛和分子動(dòng)力學(xué)），介觀尺度（布朗動(dòng)力學(xué)，耗散粒子動(dòng)力學(xué)和晶格玻爾茲曼方法），以及宏觀領(lǐng)域（有限元和體積方法）。之后，將詳細(xì)討論將這些方法包含在多尺度策略中的不同方法。介紹了順序，并發(fā)和自適應(yīng)解決方案，以及最新的更新和研究中的持續(xù)挑戰(zhàn)。在順序方法中，解決了各種系統(tǒng)的粗粒度和反向映射方法。對(duì)于并行策略，我們旨在介紹基本原理和重要方法，包括握手概念，基于能量和基于力的耦合方法。盡管這樣的方法在金屬和碳納米材料中非常流行，但是它們?cè)诰酆衔锊牧现械氖褂萌匀皇艿较拗?。我們通過(guò)幾個(gè)示例說(shuō)明了它們?cè)诰酆衔锟茖W(xué)中的應(yīng)用，希望引起人們對(duì)現(xiàn)有可能性的關(guān)注。然后涵蓋了相對(duì)較新的自適應(yīng)分辨率方案，包括其優(yōu)點(diǎn)和缺點(diǎn)。最后，回顧了一些新穎的思想，以擴(kuò)展原子技術(shù)的范圍。我們通過(guò)概述現(xiàn)有挑戰(zhàn)和未來(lái)研究的可能性來(lái)結(jié)束本綜述。

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