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Computational Materials Science and Engineering Research

Science formula and math equation abstract background. concept of machine learning and artificial intelligence.Manolis Doxastakis' hands typing on a computer.

Faculty conducting research in this area include Steven Abel, Manolis Doxastakis, Brian Edwards, Bamin Khomami, and Stephen Paddison.


Materials science and engineering has steadily moved toward using computational methods for materials discovery and for acceleration of materials development. To realize these objectives, theory and simulation are investigated at different length and time scales, i.e., electronic structure to macroscopic size, and femtoseconds to days.

The overarching theme of research in this area is multiscale modeling and simulation of a host of materials including polymer and polymer matrix composites. Notable efforts include electronic structure calculations, equilibrium and nonequilibrium molecular dynamics, phase field methods, Monte Carlo, Dissipative Particle Dynamics, Brownian Dynamics, and micromechanics using finite element/volume and/or spectral methods. Topics include relation between chemical composition and single molecule dynamics and macroscopic behavior of polymeric systems (Edwards, Doxastakis, Khomami), new computational methods (Edwards, Doxastakis, Khomami), machine learning (Doxastakis, Khomami), polymer-based electrolytes (Paddison), energy storage and conversion (Paddison), bio-membranes (Abel), biopolymers (Abel, Doxastakis, Khomami), and biohybrid and biomimetic materials (Abel, Khomami).


Related News

Building Bridges to the Future of Modeling
Manolis Doxastakis’ research in multiscale computational modeling is building bridges between what exists and what’s possible.

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Paddison Appointed RSC Fellow
Stephen Paddison, the Gibson Endowed Chair in Engineering, was appointed Fellow of the Royal Society thanks to his outstanding contributions to the advancement of chemical science.

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Featured Publication

Coil-stretch Transition and Microphase Separation in Entangled Polymer Liquids
The CBE Materials Research and Innovation Lab discovers new complex flow phenomenon in polymer fluid dynamics, confirming controversial hypothesis proposed in 1974 by legendary Nobel Laureate P.G. de Gennes. This research is published in Physical Review Letters and The Journal of Chemical Physics.

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