Full-scale modeling of chemical experiments

Abstract

Computational chemistry methods are playing an increasingly pivotal role in chemical experiments. From quantum chemistry simulations to finite element simulations, researchers can always find an appropriate simulation method to elucidate the specific mechanisms at a certain resolution scale. However, in organic or inorganic synthesis, the synthesis mechanisms span multiple spatial and temporal scales of chemical experiments. Furthermore, the intricate nature of these mechanisms renders it impossible for any single simulation method to provide a comprehensive depiction of the entire process. In this perspective, using zeolite and polymer synthesis simulations as examples, we stress the significance of fullscale modeling techniques for chemical experiments and urge the corresponding sophisticated simulation platform.

Keywords

artificial intelligence / full-scale modeling / molecular dynamics

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2023 2023 The Authors. Smart Molecules published by John Wiley & Sons Australia, Ltd on behalf of Dalian University of Technology.