Instantaneous Liquid Interfaces

Abstract

We describe and illustrate a simple procedure for identifying a liquid interface from atomic coordinates. In particular, a coarse grained density field is constructed, and the interface is defined as a constant density surface for this coarse grained field. In applications to a molecular dynamics simulation of liquid water, it is shown that this procedure provides instructive and useful pictures of liquid-vapor interfaces and of liquid-protein interfaces.

15 pages, 4 figures

References in corpus (2)

• The Role of Solvent Fluctuations in Hydrophobic Assembly
• Applications of computational geometry to the molecular simulation of interfaces

Cited by in corpus (43)

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• Understanding Hydrophobic Effects: Insights from Water Density Fluctuations
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• Hydrophobicity Scaling of Aqueous Interfaces by an Electrostatic Mapping
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• Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
• An Energy-Based Interface Detection Method for Phase Change Processes in Nanoconfinements
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• Ion clustering in aqueous salt solutions near the liquid/vapor interface
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• The Wetting of H${}_2$O by CO${}_2$
• Revisiting the Thickness of the Air-Water Interface from Two Extremes of Interface Hydrogen Bond Dynamics
• The Intrinsic Fragility of the Liquid-Vapor Interface: A Stress Network Perspective
• Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures
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• The order-disorder transition in model lipid bilayers is a first-order hexatic to liquid phase transition
• Modelling Interfacial Dynamics Using Hydrodynamic Density Functional Theory: Dynamic Contact Angles and the Role of Local Viscosity
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• Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin