Neutrons and Numerical Methods - N2M: Grenoble, France 9-12 December 1998M.R. Johnson, G.J. Kearly, H.G. Büttner 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. |
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 |
Copyright | |
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1999 The American Address American Institute amorphous angle anthrone approximation atoms bond length boson peak Chem Chemistry clathrate cm¹ computational coordinates correlation function corresponding CP479 Neutrons crystal Density Functional Theory DFT calculations dynamical structure factor E-Mail edited by M. R. electron emodin endo-norborneole EXAFS experimental data faujasite FIGURE force constants force field free energy G. J. Kearley GRENOBLE CEDEX 9 H. G. Büttner hydration hydrogen bonds inelastic neutron scattering initio Institute of Physics intensity interactions lattice Lett M. R. Johnson matrix MAX VON LAUE MD simulations methyl group molecular dynamics Monte Carlo motion multiple scattering Name neutron diffraction Neutrons and Numerical norbornane Numerical Methods obtained parameters partial PAUL LANGEVIN phonon Phys potential protein proton quantum Raman range rotational sample spectra spectrometer spectroscopy spectrum spin supercell Surname symmetry temperature trajectories unit cell valence vibrational modes water molecules wavenumbers