Molecular Simulations in Materials Science  

作　　者：SUN Huai 

机构地区：[1]School of Chemistry and Chemical Engineering,Shanghai Jiao Tong University,Shanghai 200240,P.R.China

出　　处：《物理化学学报》2018年第10期1095-1096,共2页Acta Physico-Chimica Sinica

摘　　要：Molecular simulation finds application in a wide range of research fields based on life and materials sciences.It helps comprehend and predict the chemical and physical properties of substances;thus,it is useful in directing R&D and industrial production.In this special issue,we focus on molecular simulations in material sciences.Molecular simulation employs computational models from microscopic to mesoscopic levels,which is reflected in this special issue.For example,Liu et al.1 reported modulation of catalytic activity for CO2 hydrogenation using quantum density functional theory(DFT).Yin et al.2 parameterized a semiempirical density functional tight-binding(DFTB)model to study deposition of carbon on copper surface.At the atomic level,Ren et al.

关 键 词：DENSITY FUNCTIONAL tight-binding(DFTB) DENSITY FUNCTIONAL theory(DFT) 

分 类 号：O64[理学—物理化学]