Access Type

Open Access Dissertation

Date of Award


Degree Type


Degree Name



Chemical Engineering and Materials Science

First Advisor

Jeffrey J. Potoff


Contamination of military sites by energetic materials and chemical warfare agents is a growing problem. To avoid health hazards associated with these compounds, it is necessary to decontaminate or remediate the contaminated sites. Effective decontamination requires knowledge of environmental fate of contaminants and the appropriate remediation methodologies. While the fate of chemical warfare agents are well studied, the impact of certain energetic materials in the environment is relatively unknown. So the current focus is determining environmental fate of Insensitive Munitions (IM) which are energetic materials that have low shock sensitivity and high thermal stability and developing detection schemes for identifying chemical warfare agents. For energetic materials, the environmental fate can be assessed by determining the partition coefficients, especially the octanol-water partition coefficient and Henry's law constant. For chemical warfare agents, the most important criteria for developing sensors is the detection selectivity. Carbon adsorbents are a simple and effective way of increasing the sensor selectivity for the contaminants by concentration or prefiltration through physical adsorption. So it is necessary to study the adsorption behavior of the contaminants in carbon slit pores as a preliminary step to the sensing process.

In this work, molecular modeling or simulation is proposed as a theoretical tool to determine thermophysical properties that aid in understanding how certain energetic materials behave in the environment and developing techniques for detecting chemical warfare agents. Molecular modeling is a promising alternative to experiments due to the hazardous nature of these compounds and the long experimental time scales involved in their testing. Molecular models or force fields are developed to predict various thermophysical properties. For energetic materials, atomistic molecular dynamics simulations are used to predict properties such as octanol-water partition coefficiens, Henry's law constant and also critical parameters, vapor pressure, boiling point, lattice parameters, crystal density and melting point. For chemical warfare agents, the developed force fields are used to determine their phase coexistence properties, vapor pressures, critical parameters, pure and mixture isotherms with water over carbon slit pore using atomistic Monte Carlo simulations.