NDLI: <i>In silico</i> kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation

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Inside back cover

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Environmental Science: Processes & Impacts Vol - 19 Issue - 2

Environmental Science: Processes & Impacts Vol - 19 Issue - 1

Environmental Science: Processes & Impacts Vol -18

In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation

Content Provider	Royal Society of Chemistry (RSC)
Author	Shukla, M. K. Sviatenko, L. K. Gorb, L. Leszczynska, D. Okovytyy, S. I. Leszczynski, J.
Copyright Year	2017
Abstract	Alkaline hydrolysis of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine), as one of the most promising methods for nitrocompound remediation, was investigated computationally at the PCM(Pauling)/M06-2X/6-311++G(d,p) level of theory. Computational simulation shows that RDX hydrolysis is a highly exothermic multistep process involving initial deprotonation and nitrite elimination, cycle cleavage, further transformation of cycle-opened intermediates to end products caused by a series of C–N bond ruptures, hydroxide attachments, and proton transfers. Computationally predicted products of RDX hydrolysis such as nitrite, nitrous oxide, formaldehyde, formate, and ammonia correspond to experimentally observed ones. Accounting of specific hydration of hydroxide is critical to create an accurate kinetic model for alkaline hydrolysis. Simulated kinetics of the hydrolysis are in good agreement with available experimental data. A period of one month is necessary for 99% RDX decomposition at pH 10. Computations predict significant increases of the reaction rate of hydrolysis at pH 11, pH 12, and pH 13.
Starting Page	388
Ending Page	394
Page Count	7
File Format	HTM / HTML PDF
ISSN	20507887
Volume Number	19
Issue Number	3
Journal	Environmental Science: Processes & Impacts
DOI	10.1039/c6em00565a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	PCM Pauling Hydrolysis RDX Pulse-code modulation Exothermic process Nitrite Covalent bond Hydroxide Hydrogen Nitrous oxide Formaldehyde Formic acid Ammonia Alkaline hydrolysis Acid Reaction rate
Content Type	Text
Resource Type	Article
Subject	Environmental Chemistry Public Health, Environmental and Occupational Health Management, Monitoring, Policy and Law

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Probing the Reaction Mechanisms Involved in the Decomposition of Solid 1,3,5-Trinitro-1,3,5-Triazinane (RDX) by Energetic Electrons.

Pressure, temperature, and orientation dependent thermal conductivity of $\alpha$-1,3,5-trinitro-1,3,5-triazinane ($\alpha$-RDX)

Transformation of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by permanganate.

Spectrophotometric analyses of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in water.

Elevated root retention of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in coniferous trees

Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) degradation by Acetobacterium paludosum

Induction of Growth and Pigmentation Changes by Hexahydro-1,3,5-trinitro-1,3,5-triazine (rdx) in Angiosperms

Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) causes seizure activity in larval zebrafish via antagonism of γ-aminobutyric acid type A receptor α1β2γ2.

Fate and transport of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and its degradation products in sedimentary and volcanic rocks, Los Alamos, New Mexico

In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation

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In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation