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Department of Physics

Dr. Christopher Fennell
Oklahoma State University
Chris Fennell
 
Ingredients in Modeling Water

102 Cardwell Hall
March 18, 2019
4:15 p.m. 
   
  

Water is our universal solvent, yet it has many properties and features that are unique in the space of molecular liquids. From its expansion upon freezing to its large liquid-state heat capacity, the unique qualities are central to how we interact with water. These features can be expressed from the combination of just two fundamental microscopic driving forces: 1) omni-directional attraction and repulsion from van der Waals interactions and 2) geometrically localized hydrogen-bonding. Here, I will present our efforts in using these interaction controls to help us model water computationally in new and beneficial ways. For example, we have recently introduced a dynamical two-dimensional representation of water built on this interaction balance that we call "rose water". In addition to condensed modeling of confined aqueous systems, rose water is useful as an instructional tool on molecular interactions. I will also discuss two very new extensions involving extremely efficient water dynamics using spherical harmonic potentials and increasingly accurate water modeling with Molecular Distributions.