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Water at a Hydrophilic Solid Surface Probed by Ab-initio Molecular Dynamics

Water at a Hydrophilic Solid Surface Probed by Ab-initio Molecular Dynamics
Author:
Publisher:
Total Pages: 19
Release: 2005
Genre:
ISBN:

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We present a microscopic model of the interface between liquid water and a hydrophilic, solid surface, as obtained from ab-initio molecular dynamics simulations. In particular, we focused on the (100)surface of cubic SiC, a leading candidate semiconductor for bio-compatible devices. Our results show that, in the liquid in contact with the clean substrate, molecular dissociation occurs in a manner unexpectedly similar to that observed in the gas phase. After full hydroxylation takes place, the formation of a thin (≈3 Å)interfacial layer is observed, which has higher density than bulk water and forms stable hydrogen bonds with the substrate. The liquid does not uniformly wet the surface, rather molecules preferably bind along directions parallel to the Si dimer rows. Our calculations also predict that one dimensional confinement between two hydrophilic surfaces at about 1.3 nm distance does not affect the structural and electronic properties of the whole water sample.


The Art of Molecular Dynamics Simulation

The Art of Molecular Dynamics Simulation
Author: D. C. Rapaport
Publisher: Cambridge University Press
Total Pages: 568
Release: 2004-04
Genre: Science
ISBN: 9780521825689

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First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.


Molecular Dynamics

Molecular Dynamics
Author: Perla Balbuena
Publisher: Elsevier
Total Pages: 971
Release: 1999-04-22
Genre: Science
ISBN: 0080536840

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The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.


Theory of Simple Liquids

Theory of Simple Liquids
Author: Jean-Pierre Hansen
Publisher: Academic Press
Total Pages: 637
Release: 2013-08-12
Genre: Science
ISBN: 012387033X

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Comprehensive coverage of topics in the theory of classical liquids Widely regarded as the standard text in its field, Theory of Simple Liquids gives an advanced but self-contained account of liquid state theory within the unifying framework provided by classical statistical mechanics. The structure of this revised and updated Fourth Edition is similar to that of the previous one but there are significant shifts in emphasis and much new material has been added. Major changes and Key Features in content include: Expansion of existing sections on simulation methods, liquid-vapour coexistence, the hierarchical reference theory of criticality, and the dynamics of super-cooled liquids. New sections on binary fluid mixtures, surface tension, wetting, the asymptotic decay of pair correlations, fluids in porous media, the thermodynamics of glasses, and fluid flow at solid surfaces. An entirely new chapter on applications to 'soft matter' of a combination of liquid state theory and coarse graining strategies, with sections on polymer solutions and polymer melts, colloidal dispersions, colloid-polymer mixtures, lyotropic liquid crystals, colloidal dynamics, and on clustering and gelation. Expansion of existing sections on simulation methods, liquid-vapour coexistence, the hierarchian reference of criticality, and the dynamics of super-cooled liquids. New sections on binary fluid mixtures, surface tension, wetting, the asymptotic decay of pair correlations, fluids in porous media, the thermodynamics of glasses, and fluid flow at solid surfaces. An entirely new chapter on applications to 'soft matter' of a combination of liquid state theory and coarse graining strategies, with sections on polymer solutions and polymer melts, colloidal dispersions, colloid-polymer mixtures, lyotropic liquid crystals, colloidal dynamics, and on clustering and gelation.


Nonequilibrium Molecular Dynamics

Nonequilibrium Molecular Dynamics
Author: Billy D. Todd
Publisher: Cambridge University Press
Total Pages: 371
Release: 2017-03-10
Genre: Science
ISBN: 0521190096

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This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.


Transport Properties of Liquids in Narrow Pores

Transport Properties of Liquids in Narrow Pores
Author: Sanjeev Sharma
Publisher:
Total Pages: 230
Release: 1994
Genre:
ISBN:

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Local mechanism for flow processes through porous media transport phenomena in catalysts, fluidisation of granular materials, suspension rheology, etc., are difficult to study experimentally and are inadequately described by approximations of continuum fluid mechanics. In the present approach, molecular dynamics (I\ID) simulations of the effects of solid surfaces on the transport properties of a Lennard-Jones model liquid are desclibed. Transport properties of the model liquid have been determined from the stress correlation functions for both homogeneous liquid and in narrow pores of molecular dimensions. Viscosity profiles are defined by means of a resolution of the total stress tensor and its autocorrelation function into its auto- and cross-components of single molecules. This enables a precise definition of viscosity profiles and provides a method of determination from MD simulations of the interfacial regions. Preliminary shear viscosity profiles for liquids in periodic rectangular cavities (between two semi-infinite walls) have been obtained for both transverse and longitudinal components . Profiles of these transport coefficients have no direct experimentally accessible counterparts, but could be useful for bulk fluid mechanics predictions. Results have been obtained for (i) a hard, elastic wall-molecule interaction and (ii) a Lennard-Jones (10-4) wall. Elongational viscosities, which have not previously been investioated via MD correlation functions have also been computed for both homoceneous fluid and interfacial systems. The results are discussed in relation to current experimentation of interfacial viscosities (includina recent NEMD studies) and the continuum mechanics of flow in porous media.


Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces

Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces
Author: W.A. Steele
Publisher: Elsevier
Total Pages: 883
Release: 1996-12-17
Genre: Technology & Engineering
ISBN: 9780080531199

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The fact that the surfaces of real solids are geometrically distorted and chemically non-uniform has long been realized by the scientists investigating various phenomena occurring on solid surfaces. Even in the case when diffraction experiments show a well-organized bulk solid structure, the surface atoms or molecules will usually exhibit a much smaller degree of surface organization. In addition to the results obtained from electron diffraction, this can be seen in the impressive images obtained from STM and AFM microscopies. This geometric and chemical disorder is the source of the energetic heterogeneity for molecules adsorbing on real solid surfaces. Hundreds of papers have been published showing that this heterogeneity is a major factor in determining the behaviour of real adsorption systems. Studies of adsorption on energetically heterogeneous surfaces have proceeded along three somewhat separate paths, with only minor coupling of ideas. One was the study of adsorption equilibria on heterogeneous solid surfaces. The second path was the study of time evolution of adsorption processes such as surface diffusion or adsorption-desorption kinetics on heterogeneous surfaces, and the third was the study of adsorption in porous solids, or more generally, adsorption in systems with limited dimensions. The present monograph is a first attempt to provide a synthesis of the ways that surface geometric and energetic heterogeneities affect both the equilibria and the time evolution of adsorption on real solids. The book contains 17 chapters written by a team of internationally recognized specialists, some of whom have already published books on adsorption.


Molecular Dynamics Simulation

Molecular Dynamics Simulation
Author: Giovanni Ciccotti
Publisher: MDPI
Total Pages: 627
Release: 2018-10-08
Genre: Electronic book
ISBN: 3906980650

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Printed Edition of the Special Issue Published in Entropy


Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces

Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces
Author: Sture Nordholm
Publisher: Elsevier
Total Pages: 0
Release: 2018-09-07
Genre: Technology & Engineering
ISBN: 9780128111369

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Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces presents successful research on the development of a new density theory of fluids that makes it possible to understand and predict a wide range of properties and phenomena. The book brings together recent advances relating to the Generalized van der Waals Theory and its use in fluid property calculations. The mathematics presentation is oriented to an audience of varying backgrounds, and readers will find exercises that can be used as a textbook for a course at the upper undergraduate or graduate level in physics or chemistry. In addition, it is ideal for scientists from other areas, such as geophysics, oceanography and molecular biology who are interested in learning about, and understanding, molecular fluids.