Emilia La Nave

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We use the instantaneous normal mode approach to provide a description of the local curvature of the potential energy surface of a model for water. We focus on the region of the phase diagram in which the dynamics may be described by mode-coupling theory. We find that the diffusion constant depends on the fraction of directions in configuration space(More)
We calculate the configurational entropy S conf for the SPC/E model of water for state points covering a large region of the (T, ρ) plane. We find that (i) the (T, ρ) dependence of S conf correlates with the diffusion constant and (ii) that the line of maxima in S conf tracks the line of density maxima. Our simulation data indicate that the dynamics are(More)
We review recent results on the connection between thermodynamics and dynamics in a model for water. We verify the Adam-Gibbs relation between entropy and dynamic properties using computer simulations, which allow direct access to the relevant properties. We combine experimental measurements of entropy with the Adam-Gibbs hypothesis to predict dynamic(More)
We present an overview of recent research applying ideas of statistical mechanics to try to better understand the statics and especially the dynamic puzzles regarding liquid water. We discuss recent molecular dynamics simulations using the Mahoney–Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to real water than(More)
We present a detailed analysis of the free energy surface of a well characterized rigid model for water in supercooled states. We propose a functional form for the liquid free energy, supported by recent theoretical predictions ͓Y. and use it to locate the position of a liquid-liquid critical point at T C Ј ϭ130Ϯ5K ,P C Ј ϭ 290Ϯ30 MPa, and ␳ C Ј ϭ1.10Ϯ0.03(More)
We present an overview of recent research applying ideas of statistical mechanics to try to better understand the statics and especially the dynamic puzzles regarding liquid water. The take-home message for the static aspects is that what seems to " matter " more than previously appreciated is local tetrahedral order, so that liquid water has features in(More)
We discuss features of simple inter-particle potentials which are able to generate low-packing fraction arrested states, i.e. gels, in the absence of a macroscopic phase separation phenomenon. We suggest that the ratio between surface and bulk free energy is crucial in favoring ideal gel states. Two possible models for gels, one based on the competition of(More)
Acknowledgments If left to my own devices, this thesis would have never been written and I might be in rehabilitation. Fortunately, there are a number of people who, for unknown reasons, have been good enough to help me survive graduate school and have some fun. In fact, there are more people than I could possibly mention here, and I apologize to any I have(More)
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