Correlation of Static and Dynamic Heterogeneities in Supercooled Water by Means of Molecular Dynamics Simulations
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J. Holzmann
Abstract
The unusual increase of diffusivity of supercooled water upon compression seems to be related to the existence of at least two major distinct local structural forms: a "low-density" structure, exhibiting an almost perfect tetrahedral hydrogen bonding network, and a "high-density" structure, characterized by defects in this network. The structural changes can be measured by the "tetrahedricity parameter", describing the deviation from the ideal tetrahedron. In this paper we show that the anomalous diffusion behavior upon compression cannot only be related to the structural heterogeneities but also to dynamical heterogeneities occuring in supercooled liquid water. This is shown for translational heterogeneities which decrease with temperature and pressure. Both, static and dynamic heterogeneities can be correlated. They are substantial at low temperatures and moderate pressures and diminish with increasing temperature and pressure, respectively. Our results are based on molecular dynamics simulations of the TIP4P-Ew water model [1].
© by Oldenbourg Wissenschaftsverlag, Rostock, Germany
Articles in the same Issue
- Preface
- Understanding Static and Dynamic Heterogeneities in Confined Water
- Rigid Molecule Approximation in Memory Function-based Models for Molecular Liquids: Application to Liquid Water
- Transient Pronounced Density Variation in Amorphous Ice Structures
- Correlation of Static and Dynamic Heterogeneities in Supercooled Water by Means of Molecular Dynamics Simulations
- The Effects of Temperature and H/D Isotopic Dilution on the Transmission and Attenuated Total Reflection FTIR Spectra of Water
- Percolation Threshold of Water in Ideal Binary Mixture
- Transport Anomalies in the Gaussian Core Model Fluid
- Molecular Dynamics Simulations on the Glass-to-liquid Transition in High Density Amorphous Ice
- The Effect of Incorporation of Gramicidin on the Translational Lipid Diffusion in Bicontinuous Cubic Monoolein/Water Mesophases
- Mechanical Stability of Ionotropic Alginate Beads
- How Does Solute-Polarization Affect the Hydrophobic Hydration of Methane?
- Myoglobin and Apomyoglobin in their Native, Molten Globule and Acid-Denaturated States. A Dielectric Relaxation Study
- Distributions of Hydrogen Bond Lifetimes in Instantaneous and Inherent Structures of Water
Articles in the same Issue
- Preface
- Understanding Static and Dynamic Heterogeneities in Confined Water
- Rigid Molecule Approximation in Memory Function-based Models for Molecular Liquids: Application to Liquid Water
- Transient Pronounced Density Variation in Amorphous Ice Structures
- Correlation of Static and Dynamic Heterogeneities in Supercooled Water by Means of Molecular Dynamics Simulations
- The Effects of Temperature and H/D Isotopic Dilution on the Transmission and Attenuated Total Reflection FTIR Spectra of Water
- Percolation Threshold of Water in Ideal Binary Mixture
- Transport Anomalies in the Gaussian Core Model Fluid
- Molecular Dynamics Simulations on the Glass-to-liquid Transition in High Density Amorphous Ice
- The Effect of Incorporation of Gramicidin on the Translational Lipid Diffusion in Bicontinuous Cubic Monoolein/Water Mesophases
- Mechanical Stability of Ionotropic Alginate Beads
- How Does Solute-Polarization Affect the Hydrophobic Hydration of Methane?
- Myoglobin and Apomyoglobin in their Native, Molten Globule and Acid-Denaturated States. A Dielectric Relaxation Study
- Distributions of Hydrogen Bond Lifetimes in Instantaneous and Inherent Structures of Water
