Static and dynamic anomalies in a repulsive spherical ramp liquid: theory and simulation.
We compare theoretical and simulation results for static and dynamic properties for a model of particles interacting via a spherically symmetric repulsive ramp potential. The model displays anomalies similar to those found in liquid water, namely, expansion upon cooling and an increase of diffusivity upon compression. In particular, we calculate the state points P (rho,T) from the simulation and successfully compare it with the state points P (rho,T) obtained using the Rogers-Young (RY) closure for the Ornstein-Zernike (OZ) equation. Both the theoretical and the numerical calculations confirm the presence of a line of isobaric density maxima, and lines of compressibility minima and maxima. Indirect evidence of a liquid-liquid critical point is found. Dynamic properties also show anomalies. Along constant temperature paths, as the density increases, the dynamics alternate between slowing down and speeding up, and we associate this behavior with the progressive structuring and destructuring of the liquid. Finally we confirm that mode coupling theory successfully predicts the nonmonotonic behavior of dynamics and the presence of multiple glass phases, providing strong evidence that structure (the only input of mode coupling theory) controls dynamics.
Kumar
Pradeep
P
Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.
Buldyrev
Sergey V
SV
Sciortino
Francesco
F
Zaccarelli
Emanuela
E
Stanley
H Eugene
HE