Hi group, A reminder that the ITAMP/CCB seminar is happening in less than 1hr! 2pm Phillips Auditorium 60 Garden Street, Center for Astrophysics Dr. Rob DiStasio Princeton University “The Microscopic Structure, Equilibrium Density, and Local Environment of Liquid Water" In this work, we have performed extensive density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions in both the canonical (NVT) and isothermal-isobaric (NpT) ensembles to investigate the individual and collective importance of exact exchange, non-local van der Waals (dispersion) interactions, and nuclear quantum effects on the structural properties of liquid water. AIMD simulations which systematically account for these effects result in structural properties (like the oxygen-oxygen radial distribution function) which are in excellent agreement with experiment and a liquid water having an equilibrium density within a few percent of the experimental value of approximately 1 g/cm3. A detailed analysis of the local environment in ambient liquid water has revealed that individual water molecules naturally fluctuate between spatially high- and low-density environments and the corresponding inherent potential energy surface (IPES) is bimodal, consistent with the existence of polymorphism in the amorphous phases of water. With these findings, the methodology presented herein overcomes the well-known limitations of semi-local DFT and provides a detailed and accurate microscopic description of ambient liquid water. Best, Cynthia Cynthia M. Chew Faculty Assistant | Aspuru-Guzik Research Group Department of Chemistry and Chemical Biology | Harvard University 12 Oxford Street | Mallinckrodt 112 | Cambridge, MA 02138 617.496.1716 office | 617.496.9411 fax http://aspuru.chem.harvard.edu/ _____________________________________________ Aspuru-list mailing list Aspuru-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-list