Ilja Siepmann

This talk will feature the application of molecular modeling and machine learning approaches to diverse chemical system. Molecular dynamics simulations of block oligomers containing polar CH_xOH and nonpolar CH_y repeat units are used to explore features that stabilize gyroid phases with domain pitches under 3 nm. In their pure form, AB diblock and AB₂ miktoarm triblock amphiphiles can self-assemble into ordered lamellar (LAM) and cylindrical (CYL) structures, respectively, but their blend can form a double gyroid (DG) network structure. Similarly, introducing large shape asymmetry into miktoarm multiblock amphiphiles by coupling of blocks of different length can also yield DG structures where the volume fraction of polar and nonpolar blocks can be varied over a wide range. High-throughput simulations and machine learning are utilized to (i) search for adsorbents with high temperature of maximum capacity for hydrogen storage, (ii) optimize the desorptive drying conditions for water/alkanediol mixtures, and (iii) image−image transform three-dimensional energy grids into the spatial distribution of adsorbate molecules.

J. Ilja Siepmann holds the Thomas Allen Gregory Chair in Physical Chemistry and is a Distinguished McKnight University Professor, a Distinguished Teaching Professor, and member of the graduate faculties in chemical physics, chemical engineering, data science, and materials science at the University of Minnesota. Siepmann received his Ph.D. in Chemistry from the University of Cambridge. Before joining the University of Minnesota in 1994, Siepmann carried out postdoctoral research at the IBM Zurich Research Laboratory, the Royal/Shell Laboratory in Amsterdam, and the University of Pennsylvania’s Laboratory for the Research on the Structure of Matter. Siepmann's scientific interests are focused on particle-based simulations of complex chemical systems. Siepmann is a recipient of the John M. Prausnitz Award from the International Conference on Properties & Phase Equilibria for Product & Process Design and the Yeram S. Touloukian Award from the American Society of Mechanical Engineers. He is a fellow of the American Physical Society and the American Institute of Chemical Engineers. Siepmann is also the editor-in-chief for the Journal of Chemical and Engineering Data.

• Time: 11:00 AM
• Location: 206 Furnas Hall