Fluid Properties at Nano/Meso Scale A Numerical Treatment

by Dyson, Peter; Ransing, Rajesh; Williams, Paul H; Williams, Rhondri

• ISBN13: 9780470751244
• ISBN10: 047075124X
• Edition: 1st
• Format: Hardcover
• Copyright: 2008-10-13
• Publisher: Wiley

Summary

Today's scientific and engineering community has a good grasp on how to model fluid flows at macro and molecular scales, with well-developed theory and supporting technologies. Between these two extremes lies the nano/meso scale (i.e. in the range of 50nm-500nm) where fluid flow models continue to be problematic. Continuum models used at macro scales assume a negligible influence from molecular interactions, while molecular models do not predict flow well at nano/meso dimensions. The solution, and the subject of this book, is to use elements from both to capture correctly the proper physics (from the molecular scale) and provide a description in terms of useful fluid properties (as characterized on the continuum scale).Fluid Properties at Nano/Meso Scale is based on the authors' past five years' research that has yielded new innovations in fluid simulation strategies at the nano/meso scale. The authors approach this subject in a straightforward and easy to understand format, providing a first step into the subject for researchers at all levels. They present new tools that allow the numerical computation of fluid properties from first principles, enabling the reader to begin to model successfully fluids at nano/meso scale. It is hoped that these first steps will engender the further development and advancement of simulation techniques at this scale, and keep engineering simulation at the cutting edge of technology. Presents internationally leading developments in the field of fluid properties at nano/meso scale Provides the reader with the first steps to fluid modelling at nano/meso-scales as well as state-of-the-art applications Includes innovative and new simulation techniques along with a detailed examination of existing numerical methods

Author Biography

Dr Peter Dyson, School of Engineering, Swansea University, Swansea
Peter Dyson gained his PhD from the University of Swansea. His thesis 'Numerical Computation of Fluid Properties at NanoIMeso, has opened up new areas in meso scale fluid simulation allowing the investigation of flow regimes and the characterization of bulk fluid properties from first principles. An EPSRC proposal to extend this work had been submitted and is currently under review.

Dr Rajesh Ransing, Senior Lecturer, School of Engineering, Swansea University, Swansea
Dr Ransing is an executive committee member, of the Natural Computing Applications Forum (NCAF). He is an Editorial Board Member of International Joumal of Numerical Methods for Heat and Fluid Flow Journal and has had numerous guest editor roles and awards for papers. He is an organizer of many conference workshops, and has been asked to be a guest speaker at many conferences also. His research with NCAF has resulted in global patents, which are being accepted in many countries. The University has created a spin out company to exploit this research and UK's only Casting Trade Association - Cast Metal Federation along with other consortium members is actively supporting this research initiative.

Table of Contents

Biographies	p. ix
Series Preface	p. xi
Preface	p. xiii
Symbols and Abbreviations	p. xvii
The Nature of Fluid Flow	p. 1
Introduction	p. 1
Basics of fluid motion	p. 1
Continuum/bulk properties	p. 3
Continuum approximations	p. 8
Continuum scale simulation	p. 11
Molecular mechanics	p. 16
Molecular properties	p. 16
Molecular simulations	p. 18
Types of simulation	p. 20
Monte Carlo simulation	p. 22
Molecular dynamics	p. 25
Introduction to the physics of MD simulations	p. 25
Hard sphere model	p. 32
Soft sphere model	p. 35
Effects at molecular scale	p. 36
Phase change in confined systems	p. 36
Adsorption/desorption in pores	p. 39
Summary	p. 43
Fluid Physics at Meso Scales	p. 45
Introduction	p. 45
Top-down approach for meso scale computation	p. 46
Continuum limit	p. 46
Top-down meso scale methods	p. 50
Bottom up approach for meso scale computation	p. 55
Molecular dynamics model	p. 55
Boundary conditions	p. 57
Bottom-up meso scale methods	p. 60
Summary	p. 65
Meso Scale Model Based on First Principles	p. 67
Introduction	p. 67
Fluid physics model	p. 68
Book keeping	p. 68
Force interactions	p. 70
Time integration scheme	p. 70
Boundary conditions	p. 75
Modified boundary potential	p. 80
Extracting local bulk properties	p. 81
Approximation method	p. 82
Bin averaging	p. 82
Smooth particle hydrodynamics (SPH)	p. 83
Moving least squares	p. 86
Weight functions	p. 92
Grid structure implementation	p. 94
Sampling	p. 95
Verification of proposed meso scale model	p. 96
Summary	p. 102
Enhancements to the Meso Scale Model	p. 103
Introduction	p. 103
Driving forces	p. 104
Thermostats	p. 106
Gaussian thermostat	p. 106
Nose-Hoover	p. 108
Case studies	p. 110
Sampling	p. 110
Gradient study	p. 119
Summary	p. 125
Modelling Fluid Regimes at Nano/Meso Scales	p. 127
Introduction	p. 127
Flow regimes	p. 128
Laminar flow	p. 130
Turbulent flow	p. 132
Fluid flow characterization from molecular simulation	p. 133
Characteristics of low-speed molecular flow	p. 134
Characteristics of high-speed molecular flow	p. 136
Comparisons and data analysis	p. 137
Summary	p. 142
Performance of Proposed Meso Scale Model	p. 143
Introduction	p. 143
Issues in using large numbers of molecules	p. 143
Processing large numbers of molecules	p. 144
Boundary conditions	p. 150
Bulk property extraction	p. 150
Meso scale simulations	p. 151
Performance of meso scale simulations	p. 155
Summary	p. 158
Experimental Aspects of Fluid Properties at the Nano/Meso Scale	p. 159
Introduction	p. 159
Colloidal interactions in nano-fluids	p. 160
Particle-particle interactions	p. 161
Osmotic phenomena and osmotic pressure	p. 163
Measurement of osmotic pressure	p. 164
Numerical calculation of the osmotic pressure for nano-fluids	p. 170
Gradient diffusion coefficient	p. 172
Experimental measurement of the gradient diffusion coefficient	p. 173
Experimental data analysis	p. 174
Gradient diffusion coefficient calculation	p. 176
Viscosity	p. 180
Viscosity experiments	p. 181
Viscosity calculation	p. 184
Membrane separations	p. 184
Membrane ultrafiltration models	p. 185
Frontal ultrafiltration model	p. 185
Cross-flow ultrafiltration model	p. 186
Comparison of experimental and theoretical data	p. 189
Tensile and other rheological properties of liquids on the meso scale	p. 190
Metastability and cavitation phenomena	p. 190
Experimental techniques	p. 194
Summary	p. 202
Future Advancement	p. 203
Future advancement	p. 203
References	p. 205
Index	p. 215
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