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Neutron Scattering and Computer Simulation Studies of Ice Dynamics

Neutron Scattering and Computer Simulation Studies of Ice Dynamics
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摘要 In this article we describe a range of simulations (lattice dynamics and molecular dynamics) of the inelastic incoherent neutron scattering spectra of ices (normal ice, ice Ⅱ and ice Ⅷ). These simulations use a variety of different intermolecular potentials from simple classic pair-wise (rigid and non-rigid molecule) potentials to sophisticated polarisable potentials. It was found that MCY makes stretching and bending interactions too weak while others do them well. We demonstrate that in order to reproduce the measured neutron spectrum, greater anisotropy (or orientational variation) is required than these potentials presently provide. In this article we describe a range of simulations (lattice dynamics and molecular dynamics) of the inelastic incoherent neutron scattering spectra of ices (normal ice, ice Ⅱ and ice Ⅷ). These simulations use a variety of different intermolecular potentials from simple classic pair-wise (rigid and non-rigid molecule) potentials to sophisticated polarisable potentials. It was found that MCY makes stretching and bending interactions too weak while others do them well. We demonstrate that in order to reproduce the measured neutron spectrum, greater anisotropy (or orientational variation) is required than these potentials presently provide.
出处 《Journal of Ocean University of Qingdao》 2002年第2期183-194,共12页 青岛海洋大学学报(英文版)
基金 We would like to thank National Natural Science Foundation of China(Grand No.10144001) the Scientific Research Foundation for the Returned Overseas Chinese Scholars,State Education Ministry,for their financial supports.
关键词 lattice dynamics molecular dynamics neutron scattering 网格动力学 分子动力学 中子散射 氢键 质子交互作用
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