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WVU Computational Materials Science Lab
Dr. Terence Musho, P.E. - Department of Mechanical, Materials & Aerospace Engineering
Statler College
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Cover of International Journal of Quantum Chemistry RSC NanoscaleBackcover Image

The Computational Materials Science Laboratory at West Virginia University explores how materials behave and how that understanding can be used to address real-world challenges. We use high performance computing to study materials at the atomic level, revealing the fundamental processes that determine their performance. This knowledge helps us design cleaner energy systems and develop more sustainable technologies. We also use advanced engineering simulations, such as finite element analysis, to predict how materials respond to real-world conditions, from intense heat to high frequency electromagnetic radiation. By linking fundamental science with practical engineering, our work bridges the gap between discovery and application and paves the way for innovations that can meet global energy and environmental needs.

More specifically, our research combines first-principles quantum mechanical simulations, such as density functional theory and molecular dynamics, with continuum-level finite element modeling using tools like ANSYS and COMSOL Multiphysics. This multiscale approach connects atomic-scale mechanisms with macroscopic engineering performance, allowing us to predict and design advanced materials with tailored properties. Current projects focus on modeling the dielectric behavior of granular composites, developing microwave-assisted methods for recycling critical elements from electronic waste, and designing high-temperature ceramic materials for extreme environments.

For more information about our ongoing projects and publications, please visit the Research page.

Interesting in Joining?

We are always seeking motivated graduate students who are passionate about computational research to join our team. Prospective students are encouraged to email a brief introduction, CV, and a summary of research interests. Highlighting prior research experience is recommended. Please allow several days for a response.