to the Siepmann Group homepage!
are a statistical mechanics research group at the University
of Minnesota specializing in particle-based computer simulation.
Our research efforts are driven by the desire to learn about
complex chemical systems on the microscopic, or molecular,
level. We focus on understanding how molecular architecture
and composition influence structure, phase behavior and function
of the system of interest. The challenge of molecular simulation
is the ability to make thermodynamic predictions that are both accurate and precise.
Accuracy is dependent upon a correct description of molecular
interactions in the system, modeled using a force field.
Precision is dependent on the degree to which relevant (highly-probable)
configurations of the system are sampled. In answering this
challenge, our group has developed transferable
force fields (TraPPE-UA, TraPPE-EH, TraPPE-pol) that more reasonably model the potential energy of interacting
molecules, particularly for the calculation of phase equilibria,
and novel simulation algorithms, such as configurational-bias
Monte Carlo (CBMC) and aggregation-volume-bias
Monte Carlo (AVBMC), for improving the ability to sample
important configurations of the system. Our Monte Carlo
search algorithms and the Transferable
Potentials for Phase Equilibria (TraPPE) force field
allow us to predict both accurate and precise thermodynamic
data for a wide range of chemical systems, including
systems which are not amenable to conventional simulation
approaches and for which experimental data are not readily
accessible. Please visit our
research page to learn