Neutrons and Numerical Methods - N2M: Grenoble, France 9-12 December 1998 / Edition 1

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Overview

The proceedings of the Workshop on Neutrons and Numerical Methods brings together recent research which combines neutron scattering experiments and numerical modeling of interatomic forces. Since the neutron probes directly the neutron motion, a quantitative comparison of the experimental and numerical results is made. These numerical simulations give a much deeper insight into the structure and dynamics being studied. Furthermore, neutron data constitute a rigorous test of the ever-increasing number of numerical methods available, many of which are presented here. The data enable the simulation method best suited to the system under study to be selected.

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Editorial Reviews

Booknews
Methodology, structural work, low-frequency dynamics, and internal vibrations and tunnelling are the major themes of the 37 papers from the gathering. They consider modelling the thermal expansion of zeolites, a new procedure for multiple scattering correction, determining the structure of multi-component glasses using diffraction techniques and reverse Monte Carlo modelling, phonons in chalcopyrite compounds, simulating inelastic neutron scattering spectra for water ice as a most effective way to test water potentials, density functional theory for calculating the rotational potentials of methyl groups, and other topics. Annotation c. Book News, Inc., Portland, OR (booknews.com)
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Product Details

  • ISBN-13: 9781563968389
  • Publisher: American Institute of Physics
  • Publication date: 10/1/2007
  • Series: AIP Conference Proceedings Series , #479
  • Edition description: 1999
  • Edition number: 1
  • Pages: 255
  • Product dimensions: 9.21 (w) x 6.14 (h) x 0.63 (d)

Table of Contents

Preface
Group Photograph
Structure and Dynamics from First Principles 3
Algorithms, Developments, and Applications in Molecular Modelling: The GAMESS-UK Ab Initio Code 9
The Development of RMC Methods for Modelling Structural Disorder in Crystalline Materials 19
Modelling the Thermal Expansion of Zeolites 28
Multiple Scattering Effects in Deep Inelastic Neutron Scattering Experiments 37
A Monte Carlo Tool for Simulations of Neutron Scattering Instruments 41
New Procedure for Multiple Scattering Correction 47
Structure of Multi-Component Glasses Using Diffraction Techniques and Reverse Monte Carlo Modelling 57
Microscopic Structure of Amorphous Carbon. Tight-Binding Molecular Dynamics Study 64
Monte-Carlo Sorption and Neutron Diffraction Study of the Filling Isotherm in Clathrate Hydrates 70
Molecular-Dynamics Modelling and Neutron Diffraction Study of the Site Disorder in Air Clathrate Hydrates 74
Neutron Scattering Studies of the Structure and Dynamics of Interlayer Water and Hydrated Cations in Montmorillonite Clays 78
Effect of Charge Transfer on the Local Order in Liquid Group IV Isoelectronic Compounds: Neutron Diffraction Data Versus Numerical Tight-Binding Simulations 83
Geometric Frustration in Gadolinium Gallium Garnet: A Monte Carlo Study 90
Molecular Modelling of Organic Superconducting Salts 96
Potential Surface of Rotation-Translation Coupled Systems: Me(NH[subscript 3])[subscript 6](PF[subscript 6])[subscript 2], Me=Ni,Co 102
Structure and Bonding in Cis-enol Systems 107
Simulations of Hydrogen Bonds in Crystals and Their Comparison with Neutron Diffraction Results 112
Calculation of Phonon Dispersion Curves by the Direct Method 121
Phonons in Chalcopyrite Compounds 127
Frequency Dependent Specific Heat of Amorphous Silica: A Molecular Dynamics Computer Simulation 131
The Boson Peak in Amorphous Silica: Results from Molecular Dynamics Computer Simulations 136
Molecular Dynamics Simulation of Inelastic Neutron Scattering Spectra of Copper Azurin Hydration Water 142
Analysis of Low-Frequency Motions in Proteins by Computer Simulation and Neutron Scattering 147
Simulation of Inelastic Neutron Scattering Spectra for Water Ice - A Most Effective Way of Testing Water Potentials 155
Extracting the Vibrational Density of States from Neutron Scattering Data: Beyond the Effective Density of States 160
EXAFS Calculations Using Debye-Waller Factors Deduced from Inelastic Neutron Scattering 167
Density Functional Theory and Ab Initio Methods Applied to the Analysis of the Inelastic Neutron Scattering Spectra 172
Search for a Reliable Nucleic Acid Force Field Using Neutron Inelastic Scattering and Quantum Mechanical Calculations: Bases, Nucleosides, and Nucleotides 179
NIS, IR, and Raman Spectra with Quantum Mechanical Calculations for Analysing the Force Field of Hypericin Model Compounds 183
Low Frequency Internal Vibrations of Norbornane and its Derivatives Studied by IINS and Quantum Chemistry Calculations 187
Neutron Spectrometry and Numerical Simulations of Low-Frequency Internal Vibrations in Solid Xylenes 191
Molecular Dynamics Simulation of Inelastic Neutron Scattering Spectra of Librational Modes of Water Molecules in a Layered Aluminophosphate 195
On the Origin of the Distribution of Potential Barriers for Methyl Group Dynamics in Glassy Polymers: Neutron Scattering and MD-Simulations 201
Density Functional Theory for the Calculations of the Rotational Potentials of Methyl Groups 206
Rotation-Precession and Rotor-Rotor Coupling in 4-Methyl-Pyridine 212
Tribromomesitylene Structure at 14 K: Methyl Conformation and Tunnelling 217
Conference Programme 223
List of Participants 225
Author Index 237
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