Liquid-phase decomposition of RDX: Formation of Oxy-s-triazine and 1,3,4-oxadiazole

Lalit Patidar, Mayank Khichar, Stefan Thynell

Research output: Contribution to conferencePaper

Abstract

Cyclotrimethylene trinitramine (RDX) is widely used as an ingredient in solid propellants and explosives. As a result, RDX has been investigated extensively in many experimental and theoretical studies to elucidate its liquid-phase and gas-phase decomposition. The decomposition of liquid-phase RDX was studied using Fourier transform infrared (FTIR) spectroscopy of evolved gas-phase species from rapid thermolysis and of the condensate and residue formed from the decomposition, as well as time-of-flight mass spectrometry (ToFMS) of the evolved gas-phase species. Sub-milligram sample of RDX was heated at rates of about 2000K/s to a set temperature where decomposition occurred under isothermal conditions. Since RDX melts at around 205°C, decomposition studies were conducted at temperatures ranging from 265 to 305°C. Oxy-s-triazine (C3N3H3O, m/z=97) and (1,3,4-oxadiazole (C2N2H2O, m/z=70) were two of the compounds detected in the thermolysis tests. Chemical reaction mechanisms explaining the formation of oxy-s-triazine (OST) and 1,3,4-oxadiazole were formulated using quantum mechanics calculations guided by the acquired experimental data and thermochemical analysis. The quantum mechanics investigation is based on using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The liquid-phase solvation effect is accounted via the Conductor-like Polarizable Continuum Model (CPCM) with water as solvent within the Gaussian program package.

Original languageEnglish (US)
StatePublished - Jan 1 2018
Event2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018 - State College, United States
Duration: Mar 4 2018Mar 7 2018

Other

Other2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018
CountryUnited States
CityState College
Period3/4/183/7/18

Fingerprint

RDX
Triazines
liquid phases
Decomposition
decomposition
Liquids
Thermolysis
Quantum theory
Gases
vapor phases
quantum mechanics
Solid propellants
Solvation
solid propellants
Fourier transform infrared spectroscopy
Density functional theory
Mass spectrometry
Chemical reactions
ingredients
solvation

All Science Journal Classification (ASJC) codes

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

Cite this

Patidar, L., Khichar, M., & Thynell, S. (2018). Liquid-phase decomposition of RDX: Formation of Oxy-s-triazine and 1,3,4-oxadiazole. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.
Patidar, Lalit ; Khichar, Mayank ; Thynell, Stefan. / Liquid-phase decomposition of RDX : Formation of Oxy-s-triazine and 1,3,4-oxadiazole. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.
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Patidar, L, Khichar, M & Thynell, S 2018, 'Liquid-phase decomposition of RDX: Formation of Oxy-s-triazine and 1,3,4-oxadiazole' Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States, 3/4/18 - 3/7/18, .

Liquid-phase decomposition of RDX : Formation of Oxy-s-triazine and 1,3,4-oxadiazole. / Patidar, Lalit; Khichar, Mayank; Thynell, Stefan.

2018. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.

Research output: Contribution to conferencePaper

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T1 - Liquid-phase decomposition of RDX

T2 - Formation of Oxy-s-triazine and 1,3,4-oxadiazole

AU - Patidar, Lalit

AU - Khichar, Mayank

AU - Thynell, Stefan

PY - 2018/1/1

Y1 - 2018/1/1

N2 - Cyclotrimethylene trinitramine (RDX) is widely used as an ingredient in solid propellants and explosives. As a result, RDX has been investigated extensively in many experimental and theoretical studies to elucidate its liquid-phase and gas-phase decomposition. The decomposition of liquid-phase RDX was studied using Fourier transform infrared (FTIR) spectroscopy of evolved gas-phase species from rapid thermolysis and of the condensate and residue formed from the decomposition, as well as time-of-flight mass spectrometry (ToFMS) of the evolved gas-phase species. Sub-milligram sample of RDX was heated at rates of about 2000K/s to a set temperature where decomposition occurred under isothermal conditions. Since RDX melts at around 205°C, decomposition studies were conducted at temperatures ranging from 265 to 305°C. Oxy-s-triazine (C3N3H3O, m/z=97) and (1,3,4-oxadiazole (C2N2H2O, m/z=70) were two of the compounds detected in the thermolysis tests. Chemical reaction mechanisms explaining the formation of oxy-s-triazine (OST) and 1,3,4-oxadiazole were formulated using quantum mechanics calculations guided by the acquired experimental data and thermochemical analysis. The quantum mechanics investigation is based on using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The liquid-phase solvation effect is accounted via the Conductor-like Polarizable Continuum Model (CPCM) with water as solvent within the Gaussian program package.

AB - Cyclotrimethylene trinitramine (RDX) is widely used as an ingredient in solid propellants and explosives. As a result, RDX has been investigated extensively in many experimental and theoretical studies to elucidate its liquid-phase and gas-phase decomposition. The decomposition of liquid-phase RDX was studied using Fourier transform infrared (FTIR) spectroscopy of evolved gas-phase species from rapid thermolysis and of the condensate and residue formed from the decomposition, as well as time-of-flight mass spectrometry (ToFMS) of the evolved gas-phase species. Sub-milligram sample of RDX was heated at rates of about 2000K/s to a set temperature where decomposition occurred under isothermal conditions. Since RDX melts at around 205°C, decomposition studies were conducted at temperatures ranging from 265 to 305°C. Oxy-s-triazine (C3N3H3O, m/z=97) and (1,3,4-oxadiazole (C2N2H2O, m/z=70) were two of the compounds detected in the thermolysis tests. Chemical reaction mechanisms explaining the formation of oxy-s-triazine (OST) and 1,3,4-oxadiazole were formulated using quantum mechanics calculations guided by the acquired experimental data and thermochemical analysis. The quantum mechanics investigation is based on using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The liquid-phase solvation effect is accounted via the Conductor-like Polarizable Continuum Model (CPCM) with water as solvent within the Gaussian program package.

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Patidar L, Khichar M, Thynell S. Liquid-phase decomposition of RDX: Formation of Oxy-s-triazine and 1,3,4-oxadiazole. 2018. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.