A quantum mechanics investigation for RDX ring-opening reactions

Lalit Patidar, Stefan T. Thynell

Research output: Contribution to conferencePaper

Abstract

Cyclotrimethylene trinitramine (RDX) is a commonly used ingredient in solid propellants and explosives. As a result, RDX has been the subject of many experimental and theoretical investigations to elucidate its liquid-phase and gas-phase decomposition. In our experimental effort involving FTIR spectroscopy and time of flight mass spectrometry of fast thermolysis of RDX, the results indicate that ring-opening occurs very early due to the presence of carbon-containing species, such as HCN, H2CO, 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, as well as various basis sets. 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.

Original languageEnglish (US)
StatePublished - Jan 1 2016
Event2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016 - Princeton, United States
Duration: Mar 13 2016Mar 16 2016

Other

Other2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016
CountryUnited States
CityPrinceton
Period3/13/163/16/16

Fingerprint

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

All Science Journal Classification (ASJC) codes

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

Cite this

Patidar, L., & Thynell, S. T. (2016). A quantum mechanics investigation for RDX ring-opening reactions. Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States.
Patidar, Lalit ; Thynell, Stefan T. / A quantum mechanics investigation for RDX ring-opening reactions. Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States.
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Patidar, L & Thynell, ST 2016, 'A quantum mechanics investigation for RDX ring-opening reactions' Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States, 3/13/16 - 3/16/16, .

A quantum mechanics investigation for RDX ring-opening reactions. / Patidar, Lalit; Thynell, Stefan T.

2016. Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States.

Research output: Contribution to conferencePaper

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Patidar L, Thynell ST. A quantum mechanics investigation for RDX ring-opening reactions. 2016. Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States.