Transport Anomalies in the Gaussian Core Model Fluid
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Peter Mausbach
Abstract
In this study, we investigate the self-diffusion coefficient, the shear viscosity and the thermal conductivity of a single-component system interacting via a Gaussian core (GC) potential. The transport properties are studied by means of the Green-Kubo formulas calculated from molecular dynamics simulation. We show that, for certain state conditions, anomalous behaviour occurs for the diffusivity and the shear viscosity. Therefore, the Stokes-Einstein relation is violated for the GC fluid. We do not find anomalous behaviour for the thermal conductivity. We develop an equation of state for the deviation of the ideal gas pressure and we derive the excess entropy from this equation. Depending on the phase space region, the excess entropy also shows anomalous behaviour. We discuss recently developed scaling relationships between excess entropy and transport properties. Because the GC potential is bounded, these relationships do not work properly for the GC fluid. Using new empirical scaling relations we are able to fit the diffusion coefficient within one single master curve for the whole density and temperature range we have simulated. We were also able to find a single master curve for the viscosity, but only for state conditions where the classical Stokes-Einstein relation is valid.
© by Oldenbourg Wissenschaftsverlag, Köln, Germany
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- Transient Pronounced Density Variation in Amorphous Ice Structures
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- The Effect of Incorporation of Gramicidin on the Translational Lipid Diffusion in Bicontinuous Cubic Monoolein/Water Mesophases
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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
