An integrated theoretical and experimental investigation of insensitive munition compounds adsorption on cellulose,cellulose triacetate, chitin and chitosan surfaces  

作　　者：Luke A.Gurtowski Chris S.Griggs Veera G.Gude Manoj K.Shukla 

机构地区：[1]Environmental Laboratory, Engineer Research and Development Center [2]Department of Civil and Environmental Engineering, Mississippi State University

出　　处：《Journal of Environmental Sciences》2018年第2期174-180,共7页环境科学学报（英文版）

摘　　要：This manuscript reports results of combined computational chemistry and batch adsorption investigation of insensitive munition compounds, 2,4-dinitroanisole（DNAN）, triaminotrinitrobenzene（TATB）, 1,1-diamino-2,2-dinitroethene（FOX-7） and nitroguanidine（NQ）, and traditional munition compound 2,4,6-trinitrotoluene（TNT） on the surfaces of cellulose, cellulose triacetate, chitin and chitosan biopolymers. Cellulose,cellulose triacetate, chitin and chitosan were modeled as trimeric form of the linear chain of4 C1 chair conformation of β-D-glucopyranos, its triacetate form, β-N-acetylglucosamine and D-glucosamine, respectively, in the 1 ？ 4 linkage. Geometries were optimized at the M062 X functional level of the density functional theory（DFT） using the 6-31 G（d,p） basis set in the gas phase and in the bulk water solution using the conductor-like polarizable continuum model（CPCM） approach. The nature of potential energy surfaces of the optimized geometries were ascertained through the harmonic vibrational frequency analysis. The basis set superposition error（BSSE） corrected interaction energies were obtained using the 6-311 G（d,p）basis set at the same theoretical level. The computed BSSE in the gas phase was used to correct interaction energy in the bulk water solution. Computed and experimental results regarding the ability of considered surfaces in adsorbing the insensitive munitions compounds are discussed.This manuscript reports results of combined computational chemistry and batch adsorption investigation of insensitive munition compounds, 2,4-dinitroanisole（DNAN）, triaminotrinitrobenzene（TATB）, 1,1-diamino-2,2-dinitroethene（FOX-7） and nitroguanidine（NQ）, and traditional munition compound 2,4,6-trinitrotoluene（TNT） on the surfaces of cellulose, cellulose triacetate, chitin and chitosan biopolymers. Cellulose,cellulose triacetate, chitin and chitosan were modeled as trimeric form of the linear chain of4 C1 chair conformation of β-D-glucopyranos, its triacetate form, β-N-acetylglucosamine and D-glucosamine, respectively, in the 1 ？ 4 linkage. Geometries were optimized at the M062 X functional level of the density functional theory（DFT） using the 6-31 G（d,p） basis set in the gas phase and in the bulk water solution using the conductor-like polarizable continuum model（CPCM） approach. The nature of potential energy surfaces of the optimized geometries were ascertained through the harmonic vibrational frequency analysis. The basis set superposition error（BSSE） corrected interaction energies were obtained using the 6-311 G（d,p）basis set at the same theoretical level. The computed BSSE in the gas phase was used to correct interaction energy in the bulk water solution. Computed and experimental results regarding the ability of considered surfaces in adsorbing the insensitive munitions compounds are discussed.

关 键 词：CELLULOSE Cellulose triacetate CHITIN Chitosan 2 4-Dinitroanisole（DNAN） Triaminotrinitrobenzene（TATB） 1 1-Diamino-2 2-dinitroethene（FOX-7） Nitroguanidine（NQ） 

分 类 号：TJ410.89[兵器科学与技术—火炮、自动武器与弹药工程] X506[环境科学与工程—环境工程]