Environmental theoretical calculation for non-periodic systems
Fan Li, Alistair G.L. Borthwick, Wen Liu
Abstract
Environmental theoretical calculation aims to use computer simulation to assist in solving environmental problems. Herein, we present the guiding principles of environmental theoretical calculation for non-periodic systems. A summary is given of recent progress towards the use of environmental theoretical calculation to reveal the degradation/transformation mechanisms of contaminants in reactions.
Topics & Concepts
Computer scienceEnvironmental scienceAtmospheric chemistry and aerosolsnanoparticles nucleation surface interactionsToxic Organic Pollutants Impact