Molecular Dynamics Simulations on the Glass-to-liquid Transition in High Density Amorphous Ice
-
Markus Seidl
Abstract
It is an open question whether high density amorphous (HDA) ice is a glassy material structurally related to an ultraviscous high density liquid (HDL) or a nanocrystalline material unrelated to a liquid. In order to shed light on this question we have performed molecular dynamics simulations on a HDA model system at a pressure of p ≈ 0.3 GPa using the COMPASS force field. After removing the irreversible structural relaxation effect by initial isobaric heating/cooling cycles, we observe a deviation from linearity in the density vs. temperature plot in the range 170 ± 15 K in subsequent cycles, which we attribute to the glass-transition temperature Tg. This assignment of Tg is corroborated by two independent methods, namely from a rapid increase in the diffusion coefficient at ≈169 K and a deviation from linearity at ≈174 K in an enthalpy versus temperature plot. The structure of the model system is in good agreement with the experimentally determined structure of HDA. We, thus, suggest that HDA may indeed be a low temperature structural proxy of an ultraviscous liquid HDL.
© by Oldenbourg Wissenschaftsverlag, Vienna, 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
