Artículo
Collective excitations in liquid methanol: A comparison of molecular, lattice-dynamics, and neutron-scattering results
Autor/es | Alonso, J.
Bermejo, F. J. García Hernández, M. García Martínez, J. L. Howells, W. S. Criado Vega, Alberto |
Departamento | Universidad de Sevilla. Departamento de Física de la Materia Condensada |
Fecha de publicación | 1992 |
Fecha de depósito | 2022-06-07 |
Publicado en |
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Resumen | The collective dynamics of liquid methanol‐d4 is studied by means of molecular‐dynamics simulation. The model potential is validated by means of lattice energy calculations and shows a very good agreement with the ... The collective dynamics of liquid methanol‐d4 is studied by means of molecular‐dynamics simulation. The model potential is validated by means of lattice energy calculations and shows a very good agreement with the experimentally obtained crystal structure. Center‐of‐mass density and momentum fluctuations are investigated in the (Q,ω) region which is also accessible to inelastic neutron‐scattering (INS) techniques. A simple viscoelastic model previously used for the analysis of INS data is tested against the dynamic structure factor computed from the simulation. A direct comparison with the INS results themselves is also made and qualitative agreement is found. Also, a tentative assignment of the peaks appearing in the current–current correlations is made on the basis of lattice‐dynamics calculations for the polycrystalline low‐temperature α phase. |
Agencias financiadoras | Dirección General de Investigación Científica y Técnica (DGICYT). España |
Identificador del proyecto | PB89-0037-C03 |
Cita | Alonso, J., Bermejo, F.J., García Hernández, M., García Martínez, J.L., Howells, W.S. y Criado Vega, A. (1992). Collective excitations in liquid methanol: A comparison of molecular, lattice-dynamics, and neutron-scattering results. The Journal of Chemical Physics, 96 (10), 7696-7709. |
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