Temperature dependence of quantum effects in liquid water.
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.
Hernández de la Peña
Lisandro
L
Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4J3, Canada.
Kusalik
Peter G
PG