Rigid Molecule Approximation in Memory Function-based Models for Molecular Liquids: Application to Liquid Water
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V. Calandrini
Abstract
In the present article we show how models for simple liquids can be used to describe the dynamics of atoms in molecular liquids within the rigid molecule approximation. We show in particular that the atomic masses are to be replaced by the corresponding Sachs-Teller masses and we derive a formal expression for the so-called Einstein frequency. The approach is illustrated for a model which has been originally developed for simple liquids and which has been used in the past to analyze quasielastic neutron scattering data from pure water and dilute aqueous solutions of apolar molecules. We obtain a remarkable agreement with results from molecular dynamics simulations not only in the quasielastic, diffusive regime, but also in the inelastic regime corresponding to intermolecular vibrations and fast molecular librations.
© by Oldenbourg Wissenschaftsverlag, Orleans, 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
