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; and first principles simulation approaches. The Siepmann group applies these computational tools to investigate self-aggregation, phase behavior, and partitioning in polar and non-polar bulk fluids and in heterogeneous and interfacial systems. In particular, the group’s efforts are directed to investigating:
- 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
- Structural characteristics of organic chromophores in heterogeneous media
- First principles simulations of reactive phase equilibria
- Prediction of PVT properties of interest for enhanced oil and gas recovery
The Siepmann group develops and mostly utilizes their own software programs. Some applications use a parallelization hierarchy where large-scale distribution (for example, 16 independent trajectories at 4 different state points) of small, but long runs (4 to 8 cores for 24 hours) are employed, whereas first principles simulations can efficiently utilize 256 to 8,000 cores.
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