title: Temperature dependence of quantum effects in liquid water.
abstract: Quantum and classical simulations are carried out on model water systems over a wide range of temperatures, from 100 to -35 degrees C. A detailed examination of the equilibrium and dynamical properties of liquid water is presented, together with a discussion of the interplay between quantum mechanical tunneling and dynamics. The study shows that quantum effects are essential for a description of the dynamical behavior of liquid water, particularly in the low-temperature (supercooled) region. The similarities and differences between quantum effects and the effects associated with increasing the temperature are explicitly characterized.
authors.affiliation: Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4J3, Canada.
authors.forename: Lisandro
authors.initials: L
authors.lastname: Hernández de la Peña
authors.forename: Peter G
authors.initials: PG
authors.lastname: Kusalik