上海交通大学化学化工学院，上海 200240 研究兴趣：Force field methods and parameterizations; Applications of enhanced sampling techniques; Prediction of physical properties of soft matters and interfaces using molecular simulations
专刊介绍 Although the fundamental challenge of pursuing simulation accuracy and efficiency is the same in both life sciences and materials sciences, molecular simulations in materials have special concerns because of significant diversity in the substances of interest and the broad range of thermodynamic conditions applied. Materials include many types of substances, such as fluids, polymers, liquid crystals, colloids, gels, grains, metals, alloys, semiconductors, silicates, oxides, clays, and minerals. The thermodynamic, transport, and mechanical properties of materials are strongly dependent on conditions such as material composition, temperature, and pressure. Due to these special concerns, the underlying interaction models are diverse, and new simulation methods are often required to get statistically meaningful results.
As a relatively new technology, molecular simulation is still undergoing rapid development. Over the recent decade, there have been significant advances in sampling techniques and interaction models, as well as numerous applications. This special issue focuses on the advances of molecular simulations in materials science. We invite experts from around the world to present their latest work on theory, method, interaction model, and applications in subjects related to materials. We hope that this special issue presents an overview of the current status of molecular simulations in materials science and stimulates further advances in this exciting frontier.