Computational analysis of RDX thermolysis in liquid state

Mayank Khichar, Lalit Patidar, Stefan Thynell

Research output: Contribution to conferencePaper

Abstract

The objective of this study is to develop and verify a detailed liquid-phase reaction mechanism for cyclotrimethylenetrinitramine (RDX). Elementary reactions were identified using ab initio quantum chemistry methods, including density functional theory [B3LYP/6-311++G(d, p)]. To simulate liquid-phase reactions, the conductor-like polarizable continuum model (CPCM) is used as solvation model with water as solvent. The reaction mechanism thus obtained is used to simulate thermal decomposition of RDX in liquid state. The computational model is developed using conservation equations for mass and species, and considers reversible reactions with rate constants computed using the thermodynamic formulation of the conventional transition state theory. Sensitivity analysis is used to identify the most important reactions and reaction pathways. The predicted temporal variations of species mole fractions emerging from the liquid-phase are compared to data obtained from FTIR spectroscopy. The relative species mole fraction profiles obtained from the theoretical model follows the trend observed in the experiments with minor deviations.

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

RDX
Thermolysis
Liquids
liquids
liquid phases
Quantum chemistry
Solvation
Sensitivity analysis
Density functional theory
Rate constants
Conservation
Pyrolysis
Spectroscopy
Thermodynamics
conservation equations
quantum chemistry
sensitivity analysis
cyclonite
Water
thermal decomposition

All Science Journal Classification (ASJC) codes

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

Cite this

Khichar, M., Patidar, L., & Thynell, S. (2017). Computational analysis of RDX thermolysis in liquid state. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.
Khichar, Mayank ; Patidar, Lalit ; Thynell, Stefan. / Computational analysis of RDX thermolysis in liquid state. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.
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Khichar, M, Patidar, L & Thynell, S 2017, 'Computational analysis of RDX thermolysis in liquid state' Paper presented at 10th U.S. National Combustion Meeting, College Park, United States, 4/23/17 - 4/26/17, .

Computational analysis of RDX thermolysis in liquid state. / Khichar, Mayank; Patidar, Lalit; Thynell, Stefan.

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

Research output: Contribution to conferencePaper

TY - CONF

T1 - Computational analysis of RDX thermolysis in liquid state

AU - Khichar, Mayank

AU - Patidar, Lalit

AU - Thynell, Stefan

PY - 2017/1/1

Y1 - 2017/1/1

N2 - The objective of this study is to develop and verify a detailed liquid-phase reaction mechanism for cyclotrimethylenetrinitramine (RDX). Elementary reactions were identified using ab initio quantum chemistry methods, including density functional theory [B3LYP/6-311++G(d, p)]. To simulate liquid-phase reactions, the conductor-like polarizable continuum model (CPCM) is used as solvation model with water as solvent. The reaction mechanism thus obtained is used to simulate thermal decomposition of RDX in liquid state. The computational model is developed using conservation equations for mass and species, and considers reversible reactions with rate constants computed using the thermodynamic formulation of the conventional transition state theory. Sensitivity analysis is used to identify the most important reactions and reaction pathways. The predicted temporal variations of species mole fractions emerging from the liquid-phase are compared to data obtained from FTIR spectroscopy. The relative species mole fraction profiles obtained from the theoretical model follows the trend observed in the experiments with minor deviations.

AB - The objective of this study is to develop and verify a detailed liquid-phase reaction mechanism for cyclotrimethylenetrinitramine (RDX). Elementary reactions were identified using ab initio quantum chemistry methods, including density functional theory [B3LYP/6-311++G(d, p)]. To simulate liquid-phase reactions, the conductor-like polarizable continuum model (CPCM) is used as solvation model with water as solvent. The reaction mechanism thus obtained is used to simulate thermal decomposition of RDX in liquid state. The computational model is developed using conservation equations for mass and species, and considers reversible reactions with rate constants computed using the thermodynamic formulation of the conventional transition state theory. Sensitivity analysis is used to identify the most important reactions and reaction pathways. The predicted temporal variations of species mole fractions emerging from the liquid-phase are compared to data obtained from FTIR spectroscopy. The relative species mole fraction profiles obtained from the theoretical model follows the trend observed in the experiments with minor deviations.

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Khichar M, Patidar L, Thynell S. Computational analysis of RDX thermolysis in liquid state. 2017. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.