Guest Editors
Prof. Dr. Yan Zhao
Email: yanzhao@scu.edu.cn
Affiliation: College of Materials Science and Engineering, Sichuan University, Chengdu, China
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Research Interests: Density functional theory; computational catalysis; AI for materials science; battery materials; electrocatalysts
Prof. Dr. Bei Li
Email: libei@whut.edu.cn
Affiliation: School of Materials Science and Engineering, Wuhan University of Technology, Wuhan, China.
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Research Interests: computational materials; molecular dynamics simulation; first-principles calculation; machine learning; advanced structural and functional materials
Summary
The escalating energy consumption trends over the decades, coupled with the associated environmental burdens such as climate change, water/air pollution, solid waste, and deforestation, have propelled global efforts towards embracing greener, more efficient, and renewable energy sources. To achieve this transition, considerable efforts have been taken in the realm of energy and environmental materials advancement. While cutting-edge experimental techniques have facilitated the characterization of material performance and functionalities with unprecedented precision and resolution, a comprehensive and direct elucidation of the underlying principles and mechanisms governing the rational design of new materials remains elusive.
In response to this gap, computational modeling and simulations have emerged as pivotal tools for predicting properties, exploring phenomena across nano-, micro-, and macro-scales, and notably, establishing the vital connection that bridges microscopic structures with macroscopic properties. This linkage is of paramount significance in the design of novel energy and environmental materials.
This special issue showcases the latest research breakthroughs in computational modeling and simulations, encompassing techniques such as Density Functional Theory (DFT), Molecular Dynamics (MD), phase-field modeling, Finite Element Method (FEM), Finite Volume Method (FVM), among others, with a focus on materials geared towards advancing sustainable energy technologies and environmental conservation. Eligible materials range from those investigated for energy conversion and storage to those facilitating energy efficiency, carbon capture and utilization, hydrogen production, environmental engineering, and beyond.
We invite authors to contribute their full research papers, communications, and review articles to this Special Issue, fostering a collaborative exploration of computational methodologies in propelling sustainable energy advancements and environmental preservation.
Keywords
First-principles calculation; Molecular dynamics; Phase-field simulation; Finite element analysis; Energy storage and conversion; Batteries and supercapacitors; Photocatalysis; Hydrogen storage; Water splitting and electrolysis
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