- Author
- Stoliarov, S. I.
- Title
- New Reactive Molecular Dynamics Algorithm Modeling of Thermal Decomposition of PMMA. BFRL Fire Research Seminar. VHS Video.
- Coporate
- University of Massachusetts, Amherst
- Report
- Video, April 10, 2001,
- Keywords
- polymethyl methacrylate | algorithms | thermal decomposition
- Abstract
- A new version of the novel reactive molecular dynamics algorithm, MD_REACT, has been developed as a result of collaboration between the Department of Chemical Engineering of the University of Massachusetts, Amherst and the Building and Fire Research Laboratory, NIST. The method is designed to serve as a versatile tool for modeling of thermal decomposition of polymeric materials. The algorithm is based on classical molecular dynamics. A dynamically modified forcefield is employed to simulate potential energy surfaces of a wide range of elementary chemical transformations. The parameters of the forcefield are calibrated against the results of CBS-QB3 quantum chemical calculations performed on model compounds. The thermal degradation of PMMA has been studied using the reactive molecular dynamics approach. The results of the simulations are compared with the experimental observations.