Experts across Virginia Tech gathered in 2018 for the second annual computational materials modeling workshop in an effort to strengthen and propel the transdisciplinary work.

The workshop falls under the scope of the Economical and Sustainable Materials Strategic Growth Area (ESM SGA), one of the university’s identified areas of potential strength.

Computational modeling is a branch of science that uses mathematics, physics, engineering, and computer science principles to simulate and predict the response of complex systems. Computational modeling can be used at all scales and across disciplines—from the microscale that predicts the interactions of atoms to the infrastructure level that predicts the performance of bridges. This workshop focused on computational modeling for the research and application of materials.

The event is the brainchild of Maryam Shakiba, assistant professor of civil and environmental engineering, and the Macromolecules Innovation Institute (MII), where Shakiba is an affiliated faculty member.

“Historically, Virginia Tech has been very strong in computational work,” Shakiba said. “We had lots of pioneers spread all over in the engineering mechanics department and now in mechanical, civil engineering, aerospace, biomedical and engineering mechanics, chemical engineering, and also science departments.” 

The Department of Civil and Environmental Engineering and the Department of Mechanical Engineering co-sponsored the event along with MII and the ESM SGA.

“Computational methods in the future are going to accelerate what we do as scientists and researchers,” said Timothy Long, professor of chemistry and the director of MII. “Understanding how those tools can be used and increasing the awareness of those skills across campus will have a very profound impact on discovery and the materials.”

Collaborating with modelers across campus

Shakiba said she had two goals for the workshop. The first was to establish connections and dialogue between computational modeling experts who work across different scales (microscale, mesoscale, macroscale). The second was to discuss funding challenges and opportunities for interdisciplinary collaborations.

“We want people who are doing experimental work to know what are the capabilities and strength of computational work on campus,” said Shakiba, whose own research models the response of composite materials at the mesoscale due to effects of mechanical loading and degradational environmental conditions such as moisture or temperature.

The workshop featured 14 presenters from six departments in the College of Engineering, College of Science, and the Molecular Science Software Institute. Shakiba estimates there are more than 25 materials researchers at Virginia Tech using computational modeling methods.  

Headlining the talks was one external plenary speaker: Bobby Sumpter, the interim director of the Center for Nanophase Materials Sciences at Oak Ridge National Laboratory (ORNL). He spoke about the capabilities at ORNL and the potential for collaborations with Virginia Tech.  

Virginia Tech’s focus on materials

Roberto Leon—the David H. Burrows Professor of Construction Engineering in the Department of Civil and Environmental Engineering and a member of the ESM SGA—lauded the workshop with the SGA’s other efforts, including an upcoming minor in materials and a new course called “The Science of Materials in Everyday Life.”

“We’re making a concerted effort to make materials a forefront research area,” Leon said.

Shakiba said she wants to continue nurturing the computation modeling community which plays a big role in ESM SGA’s future efforts. She said Virginia Tech has the potential to lead in this field with both modelers and experimentalists on campus who can design, manufacture, and then test the materials they’re creating.

“The ultimate goal is to design or manufacture smart, responsive, sustainable, and resilient materials for different engineering applications,” Shakiba said. “To achieve that goal, we need interdisciplinary research.”