(212g) The Phase Behavior of Supercooled Water: Recent Computational Results

Chris Floudas was a pioneer who throughout his career pushed the boundaries of knowledge through the development of powerful and highly original theoretical and computational approaches, and applied them to important problems, ranging from protein folding to energy systems optimization. In homage to Chris, I will illustrate the application and development of state-of-the-art sampling techniques to study the metastable phase behavior of supercooled water. The methods include histogram re-weighting, large-system anomalous scattering calculations, and the development of an ab-initio potential energy surface for water using deep neural networks. The results are consistent with the presence of a second, metastable critical point and a liquid-liquid first-order transition in deeply supercooled water.