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Computational Materials Science Center

“From cutting-edge computer chips to new alloys for engines, technological advances in materials shape our current lives and drive economic growth. Our work in innovating modeling, advancing fundamental research from the perspective of computational science, and predicting materials properties by design is essential to the progress in national security, energy, nanotechnology, and biotechnology applications.”

Estela Blaisten-Barojas, PhD, director of the Computational Materials Science Center

Researchers in the Computational Materials Science Center (CMaSC) focus on the discovery, interpretation, simulation, and organization of the microscopic interactions between atoms and molecules in condensed phases of materials including biomaterials. The Center also houses the Mason Nanotechnology Initiative , which is developing new academic programs relating to technologies that affect the future of health care (especially drug delivery and in vivo imaging), quantum science, and biotechnology.

Computational Materials Science Center

Integrating Science and Industry

Because the ability to invent and design novel materials is important for industrial development and transformation, CMaSC scientists are working  to develop new capabilities for simulating materials with innovative algorithmic methods and high-performance computing. Materials research and processing cut across almost every sector of industry, from microelectronics to polymers, from pharmaceuticals to gels, from smart materials such as thermoelectrics to nanostructures, from metals to ceramics, and from magnetic clusters to applications in the recording industry.

Research at the Subatomic Level

CMaSC’s emphasis is the development of the next generation of atomistic and quantum mechanical modeling tools for material simulation. Some subjects under study  include:

  • Non-equilibrium molecular dynamics studies of heat transport in disordered binary and ternary alloys. Thermal conductivities. Thermoelectric materials. Light weighted materials.
  • Cluster stability and frequency studies of typical ceramics and semiconductors. Cluster-assembled materials. Nanoparticles. Colloids.
  • Ab-initio reaction paths for the degradation of toxic substances such as nerve agents
  • Interfaces in electronic and structured materials. Quantum transport across interfaces
  • Density functional theory for studies of the electronic structure to explore superconductivity in metals under pressure, chemical reactions in excited states leading to phosphorescence as markers in strategic applications.
  • Self assembly of biomoleccules and organization in polymeric materials with biological applications such as tissue replacement and nerve regeneration.

Learning and Research Opportunities

For more information about CMaSC research opportunities and graduate courses , contact the director, Estela Blaisten-Barojas, and visit http://cmasc.gmu.edu/ .