The Department of Chemical Engineering at The University of Texas at Austin has one of the largest and most productive researc

Materials modeling and simulation. Some of the most important goals of chemical engineering research and practice are to design, analyze, and improve the protocols used to manufacture new material goods and products. Our ability to succeed in these tasks relies on having a firm understanding of how the properties of molecules impact the performance of the materials they form. Theoretical and computational tools have played an important role in this regard, providing some of the deepest and most important conceptual insights into molecular-level processes and leading to powerful new predictive capabilities. Although molecular simulation methods have been emerging in chemical engineering research for the past 25 years, they are now expected to be an essential tool for the chemical engineer of the future, given the broadening of our discipline’s scope to include the molecular-level design and synthesis of high-value-added materials, the creation of high-precision technological applications, and the formulation of new pharmaceutical products for biomedical applications.

The Department of Chemical Engineering at The University of Texas at Austin has one of the largest and most productive research efforts in the area of materials modeling and simulation in the country. Our faculty and their graduate students are engaged in developing and applying a wide range of theoretical and computational methods, including first-principles quantum mechanical calculations, particle-based and field-theoretic approaches to statistical mechanics, molecular and Brownian dynamics, multi-dimensional optimization routines, and continuum-level theory and simulation of transport processes. In some cases, even hierarchical or multi-scale techniques are used to integrate these various approaches to solve problems that inherently involve multiple length and/or time scales. The interdisciplinary spirit at UT-Austin has catalyzed a number of fruitful collaborations between first-rate experimental and modeling groups in chemical engineering, chemistry, materials science, computer science, and physics. These collaborations have become an essential part of research in our program. They have allowed our faculty members and graduate students to explore some of the most exciting problems in the biological, physical, and engineering sciences, including protein aggregation and phase separation in solution, dynamics of self-assembled and complex materials, reaction and molecular transport in semiconductor processing, electronic dynamics and solvation, and the solubility of polymers and biomolecules in water.

Faculty

Roger T. Bonnecaze