Neutrons and Numerical Methods - N2M

by Johnson, M. R.; Kearley, G. J.; Buttner, H. G.

• ISBN13: 9781563968389
• ISBN10: 156396838X
• Format: Hardcover
• Copyright: 1999-06-01
• Publisher: Amer Inst of Physics

Summary

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.

Table of Contents

Preface	viii
Group Photograph	x
METHODOLOGY
Structure and Dynamics from First Principles	3	(6)
M. C. Payne
Algorithms, Developments, and Applications in Molecular Modelling: The GAMESS-UK Ab Initio Code	9	(10)
M. F. Guest
H. J. J. van Dam
The Development of RMC Methods for Modelling Structural Disorder in Crystalline Materials	19	(9)
R. L. McGreevy
A. Mellergard
Modelling the Thermal Expansion of Zeolites	28	(9)
J. D. Gale
Multiple Scattering Effects in Deep Inelastic Neutron Scattering Experiments	37	(4)
J. Dawidowski
J. J. Blostein
J. R. Granada
A Monte Carlo Tool for Simulations of Neutron Scattering Instruments	41	(6)
L. L. Daemen
P. A. Seeger
T. G. Thelliez
R. P. Hjelm
New Procedure for Multiple Scattering Correction	47	(10)
M. Russina
F. Mezei
STRUCTURAL WORK
Structure of Multi-Component Glasses Using Diffraction Techniques and Reverse Monte Carlo Modelling	57	(7)
J. Swenson
L. Borjesson
R. L. McGreevy
Microscopic Structure of Amorphous Carbon. Tight-Binding Molecular Dynamics Study	64	(6)
S. Kugler
K. Kohary
I. Laszlo
Monte-Carlo Sorption and Neutron Diffraction Study of the Filling Isotherm in Clathrate Hydrates	70	(4)
A. Klapproth
B. Chazallon
W. F. Kuhs
Molecular-Dynamics Modelling and Neutron Diffraction Study of the Site Disorder in Air Clathrate Hydrates	74	(4)
B. Chazallon
A. Klapproth
W. F. Kuhs
Neutron Scattering Studies of the Structure and Dynamics of Interlayer Water and Hydrated Cations in Montmorillonite Clays	78	(5)
D. H. Powell
M. Gay-Duchosal
C. Pitteloud
Effect of Charge Transfer on the Local Order in Liquid Group IV Isoelectronic Compounds: Neutron Diffraction Data Versus Numerical Tight-Binding Simulations	83	(7)
G. Prigent
J.-P. Gaspard
R. Bellissent
C. Bichara
Geometric Frustration in Gadolinium Gallium Garnet: A Monte Carlo Study	90	(6)
O. A. Petrenko
D. McK. Paul
Molecular Modelling of Organic Superconducting Salts	96	(6)
S. A. French
C. R. A. Catlow
Potential Surface of Rotation-Translation Coupled Systems: Me(NH3)6(PF6)2, Me=Ni,Co	102	(5)
P. Schiebel
H. G. Buttner
G. J. Kearley
M. Prager
W. Prandl
Structure and Bonding in Cis-enol Systems	107	(5)
G. K. H. Madsen
Simulations of Hydrogen Bonds in Crystals and Their Comparison with Neutron Diffraction Results	112	(9)
S. J. Grabowski
LOW-FREQUENCY DYNAMICS
Calculation of Phonon Dispersion Curves by the Direct Method	121	(6)
K. Parlinski
Phonons in Chalcopyrite Compounds	127	(4)
P. Derollez
A. Laamyem
R. Fouret
B. Hennion
J. Gonzalez
Frequency Dependent Specific Heat of Amorphous Silica: A Molecular Dynamics Computer Simulation	131	(5)
P. Scheidler
W. Kob
J. Horbach
K. Binder
The Boson Peak in Amorphous Silica: Results from Molecular Dynamics Computer Simulations	136	(6)
J. Horbach
W. Kob
K. Binder
Molecular Dynamics Simulation of Inelastic Neutron Scattering Spectra of Copper Azurin Hydration Water	142	(5)
A. Paciaroni
A. R. Bizzarri
S. Cannistraro
Analysis of Low-Frequency Motions in Proteins by Computer Simulation and Neutron Scattering	147	(8)
G. R. Kneller
K. Hinsen
Simulation of Inelastic Neutron Scattering Spectra for Water Ice---A Most Effective Way of Testing Water Potentials	155	(5)
J. Li
J. Tomkinson
Extracting the Vibrational Density of States from Neutron Scattering Data: Beyond the Effective Density of States	160	(7)
S. R. Elliott
A. Haar
R. D. Oeffner
S. N. Taraskin
INTERNAL VIBRATIONS AND TUNNELLING
EXAFS Calculations Using Debye-Waller Factors Deduced from Inelastic Neutron Scattering	167	(5)
M. L. Hanham
R. F. Pettifer
Density Functional Theory and Ab Initio Methods Applied to the Analysis of the Inelastic Neutron Scattering Spectra	172	(7)
A. Navarro
M. Fernandez-Gomez
J. J. Lopez-Gonzalez
F. Partal
J. Tomkinson
G. Kearley
Search for a Reliable Nucleic Acid Force Field Using Neutron Inelastic Scattering and Quantum Mechanical Calculations: Bases, Nucleosides, and Nucleotides	179	(4)
N. Leulliot
H. Jobic
M. Ghomi
NIS, IR, and Raman Spectra with Quantum Mechanical Calculations for Analysing the Force Field of Hypericin Model Compounds	183	(4)
J. Ulicny
N. Leulliot
L. Grajcar
M.-H. Baron
H. Jobic
M. Ghomi
Low Frequency Internal Vibrations of Norbornane and its Derivatives Studied by IINS and Quantum Chemistry Calculations	187	(4)
K. Holderna-Natkaniec
I. Natkaniec
V. D. Khavryutchenko
Neutron Spectrometry and Numerical Simulations of Low-Frequency Internal Vibrations in Solid Xylenes	191	(4)
I. Natkaniec
K. Holderna-Natkaniec
J. Kalus
V. D. Khavryutchenko
Molecular Dynamics Simulation of Inelastic Neutron Scattering Spectra of Librational Models of Water Molecules in a Layered Aluminophosphate	195	(6)
A. J. Ramirez-Cuesta
P. C. H. Mitchell
S. F. Parker
A. P. Wilkinson
P. M. Rodger
On the Origin of the Distribution of Potential Barriers for Methyl Group Dynamics in Glassy Polymers: Neutron Scattering and MD-Simulations	201	(5)
F. Alvarez
A. Alegria
J. Colmenero
T. M. Nicholson
G. R. Davies
Density Functional Theory for the Calculations of the Rotational Potentials of Methyl Groups	206	(6)
B. Nicolai
G. J. Kearley
Rotation-Precession and Rotor-Rotor Coupling in 4-Methyl-Pyridine	212	(5)
M. A. Neumann
M. Plazanet
M. R. Johnson
Tribromomesitylene Structure at 14 K: Methyl Conformation and Tunnelling	217	(6)
F. Boudjada
J. Meinnel
A. Cousson
W. Paulus
M. Mani
M. Sanquer
Conference Programme	223	(2)
List of Participants	225	(12)
Author Index	237	(444)