A quantum mechanics study on early decomposition reactions for liquid-phase HMX

Lalit Patidar, Mayank Khichar, Stefan Thynell

Research output: Contribution to conferencePaper

Abstract

Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine, (HMX), also known as octogen, is a commonly used ingredient in solid propellants and explosives. As a result, HMX has been the subject of many experimental and theoretical investigations to elucidate its liquid-phase and gas-phase decomposition behavior. In various experimental efforts, including both fast and slow thermolysis, the results indicate that ring-opening occurs very early due to the presence of carbon-containing species, such as HCN, H2CO, HNCO, CO and CO2. After a lengthy search using quantum mechanics, ring-opening and subsequent reactions have been identified. These ring-opening and subsequent reactions may occur in both liquid and gas phases. The quantum mechanics investigation is based on using density functional theory. The liquid-phase studies use the CPCM solvation model with water as solvent within the Gaussian 09 program package. Intrinsic reaction coordinate calculations have also been performed to verify that the reactants indeed are connected to the expected products. Similar to RDX, HONO elimination appears to be the initiation reaction. Competing bimolecular reactions with NO2 and ONNO2 are also investigated in the liquid phase. Similar reactions with other species such as O2NNO2, NO and HONO are likely to play an important role and need to be further investigated.

Original languageEnglish (US)
StatePublished - Jan 1 2017
Event10th U.S. National Combustion Meeting - College Park, United States
Duration: Apr 23 2017Apr 26 2017

Other

Other10th U.S. National Combustion Meeting
CountryUnited States
CityCollege Park
Period4/23/174/26/17

Fingerprint

HMX
Quantum theory
quantum mechanics
liquid phases
Decomposition
decomposition
Liquids
Gases
Thermolysis
Solid propellants
rings
Solvation
Carbon Monoxide
vapor phases
Density functional theory
solid propellants
RDX
Carbon
ingredients
solvation

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Mechanical Engineering

Cite this

Patidar, L., Khichar, M., & Thynell, S. (2017). A quantum mechanics study on early decomposition reactions for liquid-phase HMX. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.
Patidar, Lalit ; Khichar, Mayank ; Thynell, Stefan. / A quantum mechanics study on early decomposition reactions for liquid-phase HMX. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.
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Patidar, L, Khichar, M & Thynell, S 2017, 'A quantum mechanics study on early decomposition reactions for liquid-phase HMX' Paper presented at 10th U.S. National Combustion Meeting, College Park, United States, 4/23/17 - 4/26/17, .

A quantum mechanics study on early decomposition reactions for liquid-phase HMX. / Patidar, Lalit; Khichar, Mayank; Thynell, Stefan.

2017. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.

Research output: Contribution to conferencePaper

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AU - Thynell, Stefan

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Patidar L, Khichar M, Thynell S. A quantum mechanics study on early decomposition reactions for liquid-phase HMX. 2017. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.