Physics professors win $4.8 million grant from DOE for computer-based molecular modeling research


(From left to right) Physics professor Koblar Alan Jackson, Physics professor Juan Peralta, post doctoral researcher Kai Trepte and doctoral student Kushantha Withanage pose on Nov. 8 in the DOW science building.

Two Central Michigan University physics professors were included in a $4.8 million grant from the U.S. Department of Energy to assist in research that will improve the process of molecular modeling. 

The grant will give the science department an opportunity for a four-year project. CMU physic professors Koblar Jackson and Juan Peralta will oversee the project and its staff of 10 scientists from four other universities, including the University of Florida, University of Texas at El Paso, Temple University and the University of Pittsburgh.

“This is a great opportunity for us," Jackson said. "It is the first big project for both of us.” 

The research is computer-based and will focus on creating and using computer codes to solve calculations regarding the arrangement of atoms in all stages of matter. The goal of the research is to improve the process of molecular modeling, the science of using computer calculations to mimic how materials work at atomic and molecular levels. 

The process of molecular modeling currently used by the scientific community is sophisticated, but can not perfectly predict molecular behavior under certain circumstances, like how molecular bonds react to being altered.

There will be three major parts to the research: theory, code development and testing. 

Jackson and Peralta's team at CMU will be in charge of developing the computer codes for the research, while researchers at other partner universities focus on theory and experimental testing. 

The team will be working with a rotating crew due to the project's four-year schedule. Graduate and undergraduate students are encouraged to apply to work on the project through the physics department. 

“We are trying to give this experience to the students and show them what it is really about,” Jackson said.