Materials Modeling

Advancing the theory and design of materials through modeling and simulation across length and time scales for application in electronics, medical, energy, the environment, and other disciplines


Faculty from the Materials Modeling research cluster (MMRC) collaborate with colleagues from chemistry, engineering, materials science and other disciplines to develop and apply advanced modeling and simulation techniques in order to improve the design and performance of new and existing biological and man-made materials. Human tissue, jet engine metals and greenhouse gases are examples of materials studied under various conditions, which are sometimes extreme, such as temperature, oxidation and environmental stress. Computational modeling can yield accurate, fast predictions with a significant savings in time and costs compared to traditional laboratory methods of developing new materials and processes. Cutting-edge technology coupled with expertise from leading experimental researchers positions MMRC to lead the field in fully integrated, multi-scale modeling research and to expedite solutions for the technological challenges that face our country and global society.

Current MMRC faculty and researchers have specializations in integrated computational chemical/materials engineering, multiphysics modeling, condensed matter theory and fluid/particle dynamics, as well as atomistic, mesoscale and continuum level modeling of advanced materials, alloys, industrial and defense systems, catalysis, alternate energy, and chemical, physical and biological systems. Faculty bring additional funding from the National Science Foundation, Department of Energy, Welch Foundation, Air Force Research Laboratory, and other private and industrial sponsors, and participate in grants totaling $30 million. Affiliated national centers include an NSF Chemical Bonding Center and a DOE Energy Frontier Research Center. UNT also is the home of TALON, a new high-performance computing facility, and the Center for Advanced Scientific Computing and Modeling (CASCaM), an interdisciplinary center of excellence in advanced scientific computing and modeling with its own dedicated facility.