Prediction of Structures, Reaction Kinetics, Initiation Sensitivity and Performance of Novel Energet
Abstract
Approved for Public ReleaseThe overarching goal of this project is to identify new generation energetic materials (EM) that promise,improved performance and improved environmental compatibility by predicting structures, stability, and detonation performance prior,to experiment. Here we employ our new QM-ReaxFF based multiscale prediction of the detonation performance at the Chapman?Jouguet (CJ,) point (detonation pressure, detonation velocity, detonation temperature) and detonation products (including cluster formation and,toxic side products). Then for the predicted best cases, we propose to help guide syntheis and characterization, continuing our mont,hly teleconferences with scientists at China Lake and universities to discuss the synthesis and characterization. We will also work,with other interested navy chemists and university scientists to identify and characterize new designs for new more environmentally,compatible EMs with higher performance. of properties of proposed new EMs based on to accurate predictions.Specific tasks include th,e following:We recently developed designs for new caged nitramine energetics modified to have zero oxygen balance to achieve higher,performance and decreased unburned products (carbon clusters, toxic gases). For our first new caged nitramine with zero oxygen balan,ce, CL20-EO, we predict that it leads to dramatically enhanced energetic properties while producing only nontoxic fully oxidized gas,es instead of forming the carbonaceous clusters and toxic gases found with CL-20. We have designed a number of other caged nitramine, energetics modified to have zero oxygen balance and propose to predict detonation performance and stability for these new generatio,n EMs and then to work with Navy and university chemists to synthesize and characterize the most promising.We propose to continue pr,edicting structures, detonation performance, stability, reaction kinetics and products of novel metal-organic redox-frustrated EM. F,or the Mn4 and Mn6 systems developed by Zdilla, the theory and experiment agree on the substantially higher energy density than stan,dard nitramine based EM. We predict and have confirmed experimentally that the initiation events for these metal-organic redox-frust,rated EMs can be modified significantly by exposure to magnetic fields.We will also continue developing 2D-composite extended solid,EM with potentially game-changing properties of energy and material density. We will continue developing of next generation Reactive, Force Fields suitable for large scale simulations of up to 100 nm (100 million atoms) that retains the accuracy of high level quant,um mechanics (QM). We also intend to use chemometrics and machine learning methodologies to extract correlations between complex pro,perties and molecular based descriptors (QSPR) that can predict phenomena too complex for straightforward simulations.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Dec 06, 2022
- Source ID
- N000142312105
Entities
People
- William Andrew Goddard III
Organizations
- California Institute of Technology
- Office of Naval Research
- United States Navy