Predicting the adsorption of organic pollutants on boron nitride nanosheets <i>via in silico</i> techniques: DFT computations and QSAR modeling
Ya Wang, Weihao Tang, Yue Peng, Zhongfang Chen, Jingwen Chen, Zijun Xiao, Xiaoguang Zhao, Yakun Qu, Junhua Li
Abstract
Four quantitative structure–activity relationship (QSAR) models were developed for predicting the log <italic>K</italic> values of organic pollutants adsorbed onto boron nitride nanosheets in gaseous and aqueous environments.
Topics & Concepts
Quantitative structure–activity relationshipBoron nitridePollutantAdsorptionIn silicoAqueous solutionEnvironmental chemistryBoronMaterials scienceChemistryComputational chemistryNanotechnologyOrganic chemistryStereochemistryBiochemistryGeneAdsorption and biosorption for pollutant removalBoron and Carbon Nanomaterials ResearchGraphene research and applications