Structure and Dynamics of Hydrogen Bonds in Methanol-Acetonitrile Liquid Mixture and Confined Two-dimensional Water
Hydrogen bonds are ubiquitous and have major role in many situations involving biomolecules and materials interacting with water. In this seminar I present two topics in which hydrogen bonds are the main actor. The first part is about a molecular dynamics study on solvation dynamics of formylperylene dissolved in methanol-acetonitrile liquid mixture. I present results from equilibrium and non-equilibrium molecular dynamics simulations that relate the slowdown of the solvation dynamics to the formation of a hydrogen-bonded methanol oligomer, which is hydrogen–bonded to the carbonyl group of formylperylene. In the second part, the presentation is about molecular dynamics simulations to characterize the structure of water confined in between two MoS2 sheets. Water spontaneously fills the region sandwiched by two MoS2 sheets in ambient conditions to form a specific pattern in which a square ring structure is formed by four diamonds via H-bonds, while each diamond shares a corner in a perpendicular manner, yielding an intriguing isogonal tiling structure.