Preface to special topic on computational materials and multiscale systems

Preface to special topic on computational materials and multiscale systems National Science Review 5: 313, 2018 GUEST EDITORIAL doi: 10.1093/nsr/nwy018 Advance access publication 28 February 2018 Special Topic: Computational Materials and Multiscale Systems Preface to special topic on computational materials and multiscale systems Aibing Yu Our civilization is very much associated with materials of various tum mechanics simulation. Chen proposed a two-step compu- types. Today, the demand for advanced materials and innovative tational screening strategy in the design of topological materials. and sustainable processes for their production soars up. To meet Wang et al. demonstrated the first-principle numerical approach this demand, understanding different materials and their pro- in developing hydrogen energy materials from the defect point cessing is of paramount importance. Traditionally, this has been of view. Huang et al. discussed the emergence of mesoscience done mainly through two approaches: theoretical and experi- and the application of multiscale modelling to complex systems. mental. With the rapid development of computer technology, Wang et al. reviewed the theoretical and experimental studies of simulation and modelling have emerged to be indispensable energy-storage materials. Finally, the interview highlighted sim- adjuncts to the traditional modes of investigation. ulation and modelling as a powerful tool for particle systems. Different computational methods have been developed in These contributions clearly demonstrate that computation is in- the past, representing the multiscale nature of materials and/or deed useful not only for fundamental understanding, but also material processing. These include the so-called ab initio or for industrial application, while discussing some needs for future quantum mechanics simulation, molecular dynamics simula- research. tion, finite element method and so on in material research; and This special topic represents an outstanding effort of the au- the Lattice Boltzmann method, discrete element method, com- thors and reviewers who have worked so efficiently and cooper- putational fluid dynamics and so on in material flow and pro- atively. We thank them very much for their useful contributions. cessing. The combined use of these methods can also be found We would also like to thank the Editorial Office of National Sci- in the literature in order to better understand the discrete and ence Review for their encouragement and support to produce continuum behaviours of materials under different conditions. this special topic. Although largely developed in parallel with experimental tech- niques, these methods can provide much rich information, with Aibing Yu some not accessible with the current experimental techniques. Professor & Founding Director, ARC Research Hub for Computational Particle This view can be highlighted by the present special topic Technology, Monash University, Australia dedicated to computational materials and multiscale systems. Guest Editorial of Special Topic & Editorial Board Member of NSR There are six contributions made by leading scientists in this E-mail: aibing.yu@monash.edu area. Liu et al. discussed the effect of phonons by means of quan- The Author(s) 2018. Published by Oxford University Press on behalf of China Science Publishing & Media Ltd. All rights reserved. For permissions, plea se e-mail: journals.permissions@oup.com Downloaded from https://academic.oup.com/nsr/article-abstract/5/3/313/4850658 by Ed 'DeepDyve' Gillespie user on 21 June 2018 http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png National Science Review Oxford University Press

Preface to special topic on computational materials and multiscale systems

National Science Review , Volume Advance Article (3) – Feb 28, 2018
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Publisher
Oxford University Press
Copyright
© The Author(s) 2018. Published by Oxford University Press on behalf of China Science Publishing & Media Ltd.
ISSN
2095-5138
eISSN
2053-714X
D.O.I.
10.1093/nsr/nwy018
Publisher site
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Abstract

National Science Review 5: 313, 2018 GUEST EDITORIAL doi: 10.1093/nsr/nwy018 Advance access publication 28 February 2018 Special Topic: Computational Materials and Multiscale Systems Preface to special topic on computational materials and multiscale systems Aibing Yu Our civilization is very much associated with materials of various tum mechanics simulation. Chen proposed a two-step compu- types. Today, the demand for advanced materials and innovative tational screening strategy in the design of topological materials. and sustainable processes for their production soars up. To meet Wang et al. demonstrated the first-principle numerical approach this demand, understanding different materials and their pro- in developing hydrogen energy materials from the defect point cessing is of paramount importance. Traditionally, this has been of view. Huang et al. discussed the emergence of mesoscience done mainly through two approaches: theoretical and experi- and the application of multiscale modelling to complex systems. mental. With the rapid development of computer technology, Wang et al. reviewed the theoretical and experimental studies of simulation and modelling have emerged to be indispensable energy-storage materials. Finally, the interview highlighted sim- adjuncts to the traditional modes of investigation. ulation and modelling as a powerful tool for particle systems. Different computational methods have been developed in These contributions clearly demonstrate that computation is in- the past, representing the multiscale nature of materials and/or deed useful not only for fundamental understanding, but also material processing. These include the so-called ab initio or for industrial application, while discussing some needs for future quantum mechanics simulation, molecular dynamics simula- research. tion, finite element method and so on in material research; and This special topic represents an outstanding effort of the au- the Lattice Boltzmann method, discrete element method, com- thors and reviewers who have worked so efficiently and cooper- putational fluid dynamics and so on in material flow and pro- atively. We thank them very much for their useful contributions. cessing. The combined use of these methods can also be found We would also like to thank the Editorial Office of National Sci- in the literature in order to better understand the discrete and ence Review for their encouragement and support to produce continuum behaviours of materials under different conditions. this special topic. Although largely developed in parallel with experimental tech- niques, these methods can provide much rich information, with Aibing Yu some not accessible with the current experimental techniques. Professor & Founding Director, ARC Research Hub for Computational Particle This view can be highlighted by the present special topic Technology, Monash University, Australia dedicated to computational materials and multiscale systems. Guest Editorial of Special Topic & Editorial Board Member of NSR There are six contributions made by leading scientists in this E-mail: aibing.yu@monash.edu area. Liu et al. discussed the effect of phonons by means of quan- The Author(s) 2018. Published by Oxford University Press on behalf of China Science Publishing & Media Ltd. All rights reserved. For permissions, plea se e-mail: journals.permissions@oup.com Downloaded from https://academic.oup.com/nsr/article-abstract/5/3/313/4850658 by Ed 'DeepDyve' Gillespie user on 21 June 2018

Journal

National Science ReviewOxford University Press

Published: Feb 28, 2018

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