Simulating Complex Chemical Systems and Processes

<h3 class="red">Simulating Complex Chemical Systems and Processes</h3><p>The Siepmann group develops a variety of computational chemistry tools including:&nbsp;Monte Carlo algorithms for efficient sampling of macromolecular conformations and spatial distributions in multi-component multi-phase systems;&nbsp;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&rsquo;s efforts are directed to investigating:</p><ul><li>Chromatographic retention processes including various forms of liquid chromatography and size exclusion chromatography</li><li>The solvation mechanisms in liquid-liquid and supercritical extraction systems and in surfactant solutions</li><li>High-throughput screening of nanoporous materials for energy applications</li><li>The nucleation of atmospheric aerosols</li><li>Structural characteristics of organic chromophores in heterogeneous media</li><li>First principles simulations of reactive phase equilibria</li><li>Prediction of PVT properties of interest for enhanced oil and gas recovery</li></ul><p>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.</p><p>Return to this PI&#39;s <a href="">main page</a>.</p>
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