Common behaviors associated with the glass transitions of water-like models

• Published in: The Journal of chemical physics Vol. 147; no. 3; p. 034505
• Main Authors: Horstmann, R, Vogel, M
• Format: Journal Article
• Language: English
• Published: United States 21.07.2017
• ISSN: 1089-7690
• DOI: 10.1063/1.4993445

We perform molecular dynamics simulations to ascertain effects of the molecular polarity on structural and dynamical properties of water-like systems, in particular, on their glassy slowdown. To systematically vary the molecular dipole moments, we scale the partial charges of the established SPC/E and TIP4P/2005 models. In broad ranges of the molecular polarity, the studied SPC/E and TIP4P/2005 descendants show a density anomaly, which can be attributed to the removal of water molecules interstitial between the first and the second neighbor shells upon cooling. While all considered modified water models behave as typical glass formers, the structural relaxation time τ heavily depends on the molecular dipole moment. This large dynamical diversity is exploited to systematically ascertain characteristic properties of glass-forming liquids. For all studied water-like systems, we observe a close relation between the activation energy E describing the Arrhenius behavior of the regular liquid and the glass transition temperature T characterizing the supercooled liquid, explicitly, E /T ≈10. Moreover, decomposing the activation energy of the structural relaxation according to E(T)=E +E (T), we show that the glassy slowdown of all modified water molecules can fully be traced back to an exponential temperature dependence of the contribution E (T) related to cooperative dynamics. Extrapolation of this behavior suggests a common value at the glass transition temperature, E (T )/T ≈25. Finally, we discuss links between the structural relaxation and the vibrational displacement, as proposed in various theoretical approaches to the glass transition.