Adsorption of TNT, DNAN, NTO, FOX7, and NQ onto cellulose, chitin, and cellulose triacetate. Insights from Density Functional Theory calculations

SURFACE SCIENCE

卷:668

Article

Todde, Guido¹  Jha, Sanjiv K.¹  Subramanian, Gopinath¹  Shukla, Manoj K.² 

[1] Univ Southern Mississippi, Sch Polymers & High Performance Mat, Hattiesburg, MS 39406 USA

[2] Engineer Res & Dev Ctr, Environm Lab, Vicksburg, MS 39180 USA

关键词: DFT;    Cellulose;    TNT;    DNAN;    FOX7;    Insensitive munitions;    Adsorption;   

DOI  :  10.1016/j.susc.2017.10.004

来源: Elsevier

【 摘 要 】

Insensitive munitions (IM) compounds such as DNAN (2,4-dinitroanisole), NTO (3-nitro-1,2,4-triazol-5-one), NQ (nitroguanidine), and FOX7 (1,1-diamino-2,2-dinitroethene) reduce the risk of accidental explosions due to shock and high temperature exposure. These compounds are being used as replacements for sensitive munition compounds such as TNT (2,4,6-trinitromethylbenzene) and RDX (1,3,5-hexahydro-1,3,5-trinitro-1,3,5-triazine). NTO and NQ in IM compounds are more soluble than TNT or RDX, hence they can easily spread in the environment and get dissolved if exposed to precipitation. DNAN solubility is comparable to TNT solubility. Cellulosic biomass, due to its abundance in the environment and its chemical structure, has a high probability of adsorbing these IM compounds, and thus, it is important to investigate the interactions between cellulose and cellulose like biopolymers (e.g. cellulose triacetate and chitin) with IM compounds. Using Density Functional Theory methods, we have studied the adsorption of TNT, DNAN, NTO, NQ, and FOX7 onto cellulose I alpha and I beta, chitin, and cellulose triacetate I (CTA I). Solvent effects on the adsorption were also investigated. Our results show that all contaminants are more strongly adsorbed onto chitin and cellulose I alpha than onto CTA I and cellulose I beta. Dispersion forces were found to be the predominant contribution to the adsorption energies of all contaminants. (C) 2017 Elsevier B.V. All rights reserved.

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