Translational versus rotational energy flow in water solvation dynamics
Early molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration of the breakdown of linear response theory. The molecular level mechanism of...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2017 |
| País: | España |
| Institución: | Universitat Politècnica de Catalunya (UPC) |
| Repositorio: | UPCommons. Portal del coneixement obert de la UPC |
| Idioma: | inglés |
| OAI Identifier: | oai:upcommons.upc.edu:2117/107837 |
| Acceso en línea: | https://hdl.handle.net/2117/107837 https://dx.doi.org/10.1016/j.cplett.2017.02.064 |
| Access Level: | acceso abierto |
| Palabra clave: | Molecular dynamics Water solvation dynamics Dinàmica molecular Àrees temàtiques de la UPC::Física::Física de fluids |
| Sumario: | Early molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration of the breakdown of linear response theory. The molecular level mechanism of this asymmetry is examined here via a novel energy flux theoretical approach coupled to geometric probes. The results identify the effect as arising from the translational motions of the solute-hydrating water molecules rather than their rotational/librational motions, even though the latter are more rapid and dominate the energy flow. |
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