Neutron Scattering and Computer Simulation Studies of Ice Dynamics |
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作者姓名: | DONGShunle YUXinsheng |
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作者单位: | CollegeofInformationScienceandEngineering,OceanUniversityofQingdao,Qingdao266003,P.R.China |
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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.
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关 键 词: | 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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