Collective excitations in liquid methanol: A comparison of molecular, lattice-dynamics, and neutron-scattering results
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 fluctua...
| Autores: | , , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 1992 |
| País: | España |
| Institución: | Universidad de Sevilla (US) |
| Repositorio: | idUS. Depósito de Investigación de la Universidad de Sevilla |
| OAI Identifier: | oai:idus.us.es:11441/134140 |
| Acceso en línea: | https://hdl.handle.net/11441/134140 https://doi.org/10.1063/1.462370 |
| Access Level: | acceso abierto |
| Sumario: | 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. |
|---|