John R. Hall Professor, Department of Chemical and Biomolecular Engineering
Wednesday, March 27, 2019
Molecular simulation plays an important role in many sub-fields of chemical engineering, just as it does in science and engineering in general. Soft matter systems (those easily deformed at room temperature - e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in chemical engineering, but they pose particular computational challenges since the differences in potential energy between distant configurations are on the same order as the thermal motion, requiring time and/or ensemble-averaged data to be collected over long simulation trajectories for property evaluation. Furthermore, performing a molecular simulation of a soft matter system involves multiple steps, which have traditionally been performed by researchers in a “bespoke” fashion. The result is that many soft matter simulations published in the literature are not reproducible based on the information provided in the publication, and large-scale screening (as envisaged in the Materials Genome Initiative) of soft materials systems is a formidable challenge.
To address the issues of reproducibility and computational screening capability, we have been developing the Molecular Simulation and Design Framework (MoSDeF) software suite, including the opensource mBuild (https://github.com/mosdefhub/mbuild) and Foyer (https://github.com/mosdefhub/foyer) packages. We will introduce MoSDeF and its capabilities in this presentation. We will also illustrate how, by combining with the Glotzer group’s Signacflow workflow manager (https://bitbucket.org/glotzer/signacflow), we have facilitated screening of soft matter systems over chemical/structural parameter spaces.
We will report results for two timely applications: lubrication of nanoscale devices featuring surfaces functionalized by monolayers in sliding contact, and understanding diffusion of ionic liquids in organic solvents (related to energy storage devices). In both cases, automation of the simulation through use of the MoSDeF tools enables screening and reproducibility.
Peter T. Cummings is the John R. Hall Professor of Chemical Engineering at Vanderbilt University. He also holds the position of Associate Dean for Research in the Vanderbilt University School of Engineering. For 20 years (1994-2013), he was associated with Oak Ridge National Laboratory (ORNL) at levels of effort ranging from 40 to 50%. Most recently (2007-2013), he served as the chief scientist (with title Principal Scientist) of the ORNL’s Center for Nanophase Materials Sciences (CNMS); previous to this, he was the founding director of the Nanomaterials Theory Institute, the theory program within the CNMS, and one of the four principal investigators who wrote the proposal to establish the CNMS. His research interests include statistical mechanics, molecular simulation, computational materials science, computational and theoretical nanoscience, and computational biology. He is the author of over 400 refereed journal publications and the recipient of many awards, including the 1998 Alpha Chi Sigma award given annually to the member of the American Institute of Chemical Engineers (AIChE) with the most outstanding research contributions over the previous decade, the 2007 AIChE Nanoscale Science and Engineering Forum Award, the 2010 AIChE Founders Award for Outstanding Contributions to the Field of Chemical Engineering in recognition of his “outstanding contributions through research, service to the Institute, and national leadership on behalf of the profession,” the 2012 Yeram S. Touloukian Award from the American Society of Mechanical Engineers, the 2013 John Prausnitz award, the most prestigious research award – presented every three years – in chemical engineering thermodynamics, and the 2018 Foundations of Molecular Modeling and Simulation Founder’s Medal. He has been elected fellow of the American Physical Society, of the American Association for the Advancement of Science (AAAS), and of the American Institute of Chemical Engineers.