A dynamic picture of chemical bonding and entropic effects from large scale molecular simulations
Vassiliki-Alexandra Glezakou
Basic & Applied Molecular Foundations, Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA 99352, USA
Email: Vanda.Glezakou@pnnl.gov
Modern computational methods and computer architecture allow us to simulate processes where both the electronic structure and dynamic fluctuations of a system can be taken into account. Molecular simulations are inherently equipped with the ability to follow changes occurring at the atomic scale, and let us extract molecular level descriptors that connect to physical, chemical and spectroscopic properties. We will present results from the areas of catalysis and separation science where confinement and solvent effects are the primary sources of entropic drivers and represent major computational challenges for their description. We will discuss the computational protocols that allow us to estimate free energetics from molecular dynamics trajectories, using as examples ethanol conversion in zeolitic materials, or the role of surface functionalization in the separation of cations.
