Berlin 2018 – scientific programme
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DY: Fachverband Dynamik und Statistische Physik
DY 38: Modeling and Simulation of Soft Matter II (joint session CPP/DY)
DY 38.7: Talk
Wednesday, March 14, 2018, 11:30–11:45, C 230
Collective dynamics in liquid water: Molecular dynamics simulations — •Ari Paavo Seitsonen1 and Taras Bryk2 — 1Département de Chimie, Ecole Normale Supérieure, Paris — 2Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, Lviv
Water, as the most important substance for life, has always attracted the researchers to explore and explain its numerous anomalous properties. Collective dynamics in simple and molecular liquids is so far well understood only on macroscopic length and time scales. Experiments on Brillouin scattering of light on liquids can be described by the hydrodynamic theory, which explains the main relaxation and propagation processes contributing to the scattered intensity of light. Atomistic molecular dynamics simulations is an efficient tool in exploration of the dynamic properties, providing precious information on time-dependent correlations in liquids on nano- and atomic-scale resolution.
Here we report molecular dynamics simulations using density functional theory (DFT), in particular the BLYP approximation to the exchange-correlation term with the augmented D3 empirical term to account for the London dispersion interactions missing in the BLYP. We present results on the collective dynamics [1], and the recently evaluated [2] melting temperature of water using this approach.
[1] Taras Bryk & Ari P Seitsonen Condensed Matter Physics 19 (2016) 23604; DOI: 10.5488/CMP.19.23604
[2] Ari P Seitsonen & Taras Bryk Physical Review B 94 (2016) 184111; DOI: 10.1103/PhysRevB.94.184111