CANCELLED Physics Colloquium - Dr. Manoj Shukla

The Physics Colloquium scheduled for 4 p.m. today (Sept. 12) has been canceled due to travel issues with the invited guest.

Computational Chemistry for Prediction of Fate of Military Compounds and Development of Polymer Nanocomposite Materials


Application of computational chemistry approaches for the reliable investigation of fate of different energetic compounds in the environment as well as the development of multifunctional polymer nanocomposite materials for force protection will be discussed. Manufacturing, application, transportation and storage of energetic materials increases the possibility of their mixing with the environment. Depending upon the various physical and chemical properties some of the energetic compounds may be adsorbed on soil surfaces or they could end up in the ground water. Some of the energetic compounds absorb solar radiation and undergo photo-degradation. Adsorption of high energy military compounds on different surfaces is an important area of research since such studies can provide significant information on fate and effects of these compounds in the environments. Moreover, such studies can also lead to the development of different strategies that might be needed for their removal from the contaminated environments. Through Density Functional Theory approach we predicted detailed photodegradation mechanism of some of the insensitive munitions compounds such as 2,4-dinitroanisole (DNAN) and nitroguanidine (NQ) in water solution. We also performed alkaline hydrolysis of well-known energetic compounds hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and have predicted that pH of the solution would have significant influence on the degradation kinetics; the increased alkaline pH would increase such degradation rate significantly. Our research on surface adsorption have shown the dissociative adsorption of 5-Nitro-2,4-Dihydro-3H-1,2,4-Triazol-3-one (NTO) on alumina and iron oxide surfaces. Moreover, we have also shown that surface hydroxylation would change the nature of adsorption from covalent to hydrogen bonding interaction. For the development of multifunctional polymer nanocomposite materials, the discussion will focus on interaction of carbon nanoparticles such as graphene and carbon nanotube with the Nylon 6 polymer. We have shown that graphene would increase the dispersion of carbon nanotube in the polymer matrix.


Dr. Manoj Shukla is Research Physical Scientist and Computational Chemistry Team Leader at the Environmental Laboratory, US Army Engineer Research and Development Center, Vicksburg, Mississippi 39180, USA. He got his PhD degree in Physics from Banaras Hindu University, India. His research area of interest and expertise includes computational chemistry modeling and simulation of complex environments, environmental fate, effects and transport of compounds, hydrolysis reaction mechanisms of energetics, surface absorption, nature of chemical bonds, molecular structures and interactions, multifunctional materials, nano-bio interface, photophysical and photochemical properties of molecules, electronic absorption and fluorescence spectroscopy and development of polymer nanocomposite materials. He has published over 85 peer reviewed research papers, 14 book chapters and edited/coedited 9 books. He is an editorial board member of Structural Chemistry and one of the editors of the book series “Practical Aspects of Computational Chemistry” published by the Springer.

Thursday, September 12, 2019 at 4:00 p.m. to 5:00 p.m.

Fisher Hall, 139
1400 Townsend Drive, Houghton, MI 49931

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Department of Physics


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