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

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M.R. Johnson, G.J. Kearly, H.G. BŁttner
American Inst. of Physics, Jun 18, 1999 - Medical - 238 pages
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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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Contents

The Development of RMC Methods for Modelling Structural Disorder
19
Modelling the Thermal Expansion of Zeolites
28
Multiple Scattering Effects in Deep Inelastic Neutron Scattering
37
New Procedure for Multiple Scattering Correction
47
Structure of MultiComponent Glasses Using Diffraction Techniques
57
Microscopic Structure of Amorphous Carbon TightBinding
64
MonteCarlo Sorption and Neutron Diffraction Study of the Filling
70
Neutron Scattering Studies of the Structure and Dynamics of lnterlayer
78
Results from Molecular Dynamics
136
Molecular Dynamics Simulation of Inelastic Neutron Scattering Spectra
142
Simulation of Inelastic Neutron Scattering Spectra for Water Ice
155
EXAIS Calculations Using DebyeWaller Factors Deduced
167
Search for a Reliable Nucleic Acid Force Field Using Neutron
179
Low Frequency Internal Vibrations of Norbornane and its Derivatives
187
Molecular Dynamics Simulation of Inelastic Neutron Scattering
195
On the Origin of the Distribution of Potential Barriers
201

Neutron Diffraction Data Versus
83
Molecular Modelling of Organic Superconducting Salts
96
Simulations of Hydrogen Bonds in Crystals and Their Comparison
112
Calculation of Phonon Dispersion Curves by the Direct Method
121
Phonons in Chalcopyrite Compounds
127
RotationPrecesslon and RotorRotor Coupling in 4MethylPyridine
212
Conference Programme
223
AuthorIndex
237
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