Assessment of the validity of intermolecular potential models used in molecular dynamics simulations by extended x-ray absorption fine structure spectroscopy
| Autor: | Paola D'Angelo, H.J.C. Berendsen, Danilo Roccatano |
|---|---|
| Přispěvatelé: | Molecular Dynamics, Groningen Biomolecular Sciences and Biotechnology, Faculty of Science and Engineering |
| Jazyk: | angličtina |
| Rok vydání: | 1998 |
| Předmět: |
General Physics and Astronomy
Thermodynamics HYDRATION SHELL 02 engineering and technology 010402 general chemistry 01 natural sciences AQUEOUS-SOLUTION Molecular dynamics chemistry.chemical_compound BODY DISTRIBUTION-FUNCTIONS WATER Physical and Theoretical Chemistry Physics::Chemical Physics Absorption (electromagnetic radiation) Spectroscopy Astrophysics::Galaxy Astrophysics LANTHANIDE IONS METAL-CATIONS CONDENSED MATTER Aqueous solution Extended X-ray absorption fine structure ENERGY PERTURBATION SIMULATIONS Chemistry K-EDGE 021001 nanoscience & nanotechnology 0104 chemical sciences LIQUID METHANOL Solvation shell K-edge Methanol Atomic physics 0210 nano-technology |
| Zdroj: | Journal of Chemical Physics, 108(22), 9487-9497. AMER INST PHYSICS Scopus-Elsevier |
| ISSN: | 0021-9606 |
| DOI: | 10.1063/1.476398 |
| Popis: | Molecular dynamics simulations have been carried out for Sr2+ in methanol using different Sr2+ Lennard-Jones parameters and methanol models. X-ray absorption fine structure (EXAFS) spectroscopy has been employed to assess the reliability of the ion-ion and ion-methanol potential functions used in the simulations. Radial distribution functions of Sr2+ in methanol have been calculated for each simulation and compared with the EXAFS experimental data. This procedure has allowed the determinations of reliable Sr2+-methanol models which have been used in longer simulations providing an accurate description of the dynamic and structural properties of this system. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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