Relation of water anomalies to the excess entropy.
Using the five-site transferable intermolecular potential (TIP5P) we perform molecular dynamics simulations to investigate the relationship between the excess entropy and anomalies of water. We find that the two-body excess entropy is an ideal quantity to predict the regions of structural, dynamic, and thermodynamic anomalies of water in its pressure-temperature and density-temperature phase diagrams. From the excess entropy we can also predict the location of the Widom line, associated with the hypothesized liquid-liquid critical point in supercooled water.
Yan
Zhenyu
Z
Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.
Buldyrev
Sergey V
SV
Stanley
H Eugene
HE