H. Metin Aktulga awarded NSF CRII Grant

H. Metin Aktulga, Assistant Professor of Computer Science and Engineering at Michigan State University has been awarded an NSF CISE Research Initiation Initiative (CRII) grant for the project "Algorithms and Tools to Facilitate the Development of High Fidelity Reactive Molecular Dynamics Models".

This project aims to create an integrated force field development and optimization framework for reactive molecular dynamics models. Atomistic simulations enable understanding, analysis, and design of complex systems at spatio-temporal scales not easily accessible to experimental observation. Conventional molecular dynamics techniques have been applied with great success in application domains ranging from materials design to biophysical systems. Recent developments in reactive molecular dynamics have significantly extended the application scope of these techniques to systems that involve chemical bond activity. The core of these reactive atomistic simulations is a model for atomic interactions that describes the chemical structure of the domain, as well as its time evolution. This project aims to develop a cyber infrastructure to facilitate the development of highly resolved models of atomic interactions, along with their associated parameterizations. It accomplishes these goals through novel algorithms and software tools, reference datasets, and comprehensive validation in diverse application domains. The resulting infrastructure will enable computational scientists to develop high fidelity reactive force fields in a time and cost effective way. As a result, the accuracy and scope of reactive atomistic simulations will be increased significantly.

(Date Posted: 2016-06-28)