Computational Schemes in the Design of Novel Materials for Energy Savings

The current demand for lightweight energy efficient materials in industries to help in addressing the current challenges faced in reducing green house gas emissions is one of the motivations behind innovative material design. This paper has tried to review in particular the importance of the hierarchical multiscale modelling strategy in the design of novel lightweight materials. It also highlights on one of the hierarchical multiscale modelling methodologies from ab-initio level to macro level in predicting macroscopic material behaviour and the impact this simulation strategy will have on the development of innovative materials. It highlights on the limitations of this modelling strategy such as: the unreasonable computational time associated with the relaxation of polymeric chains or entanglements as well as scale bridging approaches between low level and high level models which are areas of current research interest.

Abstract licence: CC BY-SA

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