报告人：Debra Bernhardt 院士
主持人：袁清红 研究员
时 间：2021年10月18号上午9点
地 点：光学大楼B325会议室+Zoom会议(ID: 88315696946)
报告人简介：
Debra Bernhardt is an ARC Australian Laureate Fellow in the Australian Institute for Bioengineering and Nanotechnology (AIBN) and School of Chemistry and Molecular Biosciences at The University of Queensland. Her research program focuses on theoretical and computational approaches to develop a fundamental understanding of the behaviour of matter. She applies these approaches to a wide range of problems, particularly transport in nanoscale systems, fluctuation phenomena, design of materials, energy storage and conversion. She is a Fellow of the Australian Academy of Science, Member of the European Academy of Arts and Sciences Fellow of the Royal Australian Chemical Institute. She was the recipient of the Association of Molecular Modellers of Australasia Medal in 2017. Debra publishes in her maiden name (Debra J. Searles).
报告内容简介：
With recent advances in science, development of algorithms, availability of software and greatly enhanced computer hardware the use of molecular simulation to study materials for advanced applications such as energy storage, desalination and catalysis is becoming increasingly useful. Molecular simulations allow us to probe the structure and dynamics in bulk material or look at systems on timescales that are difficult using other characterization methods. It enables elucidation of structure-activity relationships. In this talk I will discuss some examples of work where we have used various simulations methods. Some results that have led to proposals of two-dimensional materials for energy storage and catalysis will be presented. This will include description of some of the methodologies we use as well as the results that have been obtained.