Nuclear quantum effects on the thermodynamic, structural, and dynamical properties of water
Ali Eltareb, Gustavo E. López, Nicolás Giovambattista
Abstract
The properties of H<sub>2</sub>O and D<sub>2</sub>O are investigated using PIMD simulations at<italic>T</italic>≥ 210 K,<italic>P</italic>= 1 bar. Anomalous maxima in thermodynamic response functions are found, supporting the presence of a liquid–liquid critical point at<italic>P</italic>> 0.
Topics & Concepts
SupercoolingThermodynamicsIsobaric processHeat capacityPhysicsDipoleCompressibilityIsothermal processChemistryQuantum mechanicsQuantum, superfluid, helium dynamicsMaterial Dynamics and PropertiesSpectroscopy and Quantum Chemical Studies