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Development of computational tools and their application to complex chemical systems
Development of Computational Tools and Their Application to Complex Chemical Systems
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:
- The retention processes in various chromatographic systems
- The solvation mechanisms in supercritical extraction systems, in gas-expanded liquids, and in micellar surfactant solutions
- The adsorptive properties of nanoporous materials
- The nucleation of atmospheric aerosols
- The structural characteristics of organic chromophores in heterogeneous media
- The fluid phase equilibria of hydrous silicate melts
- The prediction of PVT properties of interest for enhanced oil and gas recovery
The researchers develop and mostly utilize 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.
A bibliography of this group’s publications acknowledging MSI is attached.