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.

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