Professor Ilja Siepmann

CSENG Chemistry
College of Science & Engineering
Twin Cities
Project Title: 
Simulating Complex Chemical Systems and Processes

The Siepmann group develops a variety of computational chemistry tools including: Monte Carlo algorithms for efficient sampling of macromolecular conformations and spatial distributions in multi-component multi-phase systems; accurate and transferable force fields with multiple levels of resolution; first principles simulation approaches; and materials genome approaches for the discovery of functional materials. The Siepmann group applies these computational tools to investigate phase, sorption, and chemical equilibria behavior, and self-aggregation behavior and partitioning in polar and non-polar bulk fluids and in heterogeneous and interfacial systems.

Current projects in the Siepmann group include:

  • Chromatographic retention processes including various forms of liquid chromatography and size exclusion chromatography
  • The solvation mechanisms in liquid-liquid and supercritical extraction systems and in surfactant solutions
  • High-throughput screening of nanoporous materials for energy applications
  • The nucleation of atmospheric aerosols
  • The structural characteristics of organic chromophores in heterogeneous media
  • First principles simulations of reactive phase equilibria
  • The prediction of PVT properties of interest for enhanced oil and gas recovery

The Siepmann group develops and mostly utilizes its own software programs. On MSI infrastructure, some of these applications use a parallelization hierarchy where large-scale distribution (say, 16 independent trajectories at 16 different state points/compositions) of small, but long runs (4 to 8 cores for 24 hours) are employed, whereas first principles simulations can efficiently utilize 256 to 8,192 cores.

Research from this group was featured on the MSI website in June 2017: A New Process to Create Zeolite Nanosheets and December 2016: Sweetening Natural Gas.

Project Investigators

Kelly Anderson
Peng Bai
Colin Bunner
Jingyi Chen
Qile Chen
Justine Chu
Angel Cortes Morales
Maya Cutkosky
Research Assistant Robert Dejaco
Becky Eggimann
Evgenii Fetisov
Jaclyn Haak
Qi Han
David Harwood
Robert Hembree
Maddie Hoffmann
Tyler Josephson
Samuel Keasler
Harun Koku
Rebecca Lindsey
 
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