The research activities of the Computational Science and Engineering of Materials Group, led by Professor Doros N. Theodorou, focus on the development and application of new strategies for mathematical modeling and computational simulation across multiple length and time scales, aimed at reliably predicting material properties from their chemical composition.

These strategies are primarily based on statistical mechanics, but also draw upon quantum mechanics, thermodynamics, transport phenomena, and continuum mechanics. Particular emphasis is placed on the coupling of detailed atomistic methods, which describe phenomena at the nanometer and microsecond scale, with mesoscopic methods suitable for micrometer and millisecond scales, in a “bottom-up” manner, without significant loss of information.

This coupling enables computational time savings by several orders of magnitude, leading to practical tools for materials design.

Current projects concern the thermal, rheological, mechanical, interfacial, and permeability properties of entangled polymer melts, polymer glasses, networks, and polymer-matrix nanocomposites, as well as self-organization phenomena in surfactants and copolymers.