Role of Computational Science in Materials and Systems Design for Sustainable Energy Applications: An Industry Perspective

Abstract

Computational sciences have been utilized by scientist and
engineers from various disciplines to provide solutions to real world
problems, in fulflling the energy demands as well as in designing
chemicals, materials, and pharmaceutical drugs for daily use. Currently,
greenhouse gas emission is one of the critical problems contributing to
the health and environmental effects on our society, where computational sciences through material discovery and ieffcient system design
have been helping in early adoption of sustainable technologies. In this
article, we present some of these works specifc to hydrogen and carbon
technologies, where atomistic and multi-scale continuum approaches,
along with physics-informed machine-learning methods, have enabled
new materials discovery and novel systems design that could lead to
commercially viable sustainable technologies with reduced or zero emissions. Examples include but not limited to the use of reduced-order multiscale modeling in developing novel reactor confguration for chemicals
manufacturing with renewable power, design and scale up of carboncapture systems, use of computational fuid dynamics in designing
cheaper and more effcient battery coolants for energy storage in electric vehicles; use of atomistic modeling in developing electrocatalysts
for water splitting and enabling better design of electrolyzers and CO2
sequestration systems. Specifcally, we describe the importance of computational sciences in better understanding and optimal design for sustainable energy systems towards achieving zero-emission goa