Thermodynamic and Structural Aspects of the Potential Energy Surface of Simulated Water
Francis W. Starr, Srikanth Sastry, E LaNave, A Scala, H E. Stanley, F Sciortino
Relations between the thermodynamics and dynamics of supercooled liquids approaching the glass transition have been propposed over many years. This connections is most obvious at low temperatures where the motion of the system can be partitioned into vibrations withi a basin, and infrequent interbasin transitions. We located the minima sampled by the liquid by quenches from equilibrium configuratons generated via molecular dynamics simulations. We calculate the basin energy, degeneracy, and shape. The temperature dependence of theenergy of the minima is qualitatively similar to simple liquids, but has anamolous density dependence. Finally we study the structure of simulated water at the minima, whcihc provides insight on the progressive tetrahedral ordering of the liquid on cooling.
Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)
Glass transition, molecular dynamics, potential energy surface, simulations, water
, Sastry, S.
, LaNave, E.
, Scala, A.
, Stanley, H.
and Sciortino, F.
Thermodynamic and Structural Aspects of the Potential Energy Surface of Simulated Water, Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=851843
(Accessed December 7, 2023)