Spatially resolved hydration shells and dynamics of different sulfur species in water from first-principle molecular dynamics simulations
| Autor: | Sangkha Borah |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences Oxygen Spectral line Molecular dynamics Normal mode Materials Chemistry Physical and Theoretical Chemistry Spectroscopy Hydrogen bond Ab initio molecular dynamics 021001 nanoscience & nanotechnology Condensed Matter Physics Sulfur Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials chemistry Chemical physics Molecular vibration Density functional theory First principle 0210 nano-technology |
| Zdroj: | Journal of Molecular Liquids. 312:113387 |
| ISSN: | 0167-7322 |
| Popis: | A comprehensive ab initio molecular dynamics (AIMD) simulation study is performed on the waterborne S-IV and S-VI species for different oxidation states and characterized for their spatial hydration nature, hydrogen bonding (H-bonding) and spectroscopic aspects. The vibrational modes of the power spectra and the influence of H-bonding for each species in the condensed phases are characterized by comparing with the normal modes of the species in the gas phase. In particular, it has been found that the H-bonds formed by S–IV species are more in number than those of S–VI species per oxygen site and are at least 2 times more durable than those for the latter. It has been predicted that such characteristics of H-bonds will significantly change the transport characteristics of the species. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect