dorsal/arxiv
View SchemaHydration of methanol in water. A DFT-based molecular dynamics study
| Authors | Titus S. van Erp, Evert Jan Meijer |
|---|---|
| Categories | |
| ArXiv ID | physics/0010040 |
| URL | https://arxiv.org/abs/physics/0010040 |
| DOI | 10.1016/S0009-2614(00)01387-7 |
| Journal | Chemical Physics Letters 333, p290-296 (2001) |
Abstract
We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water molecules remain almost unchanged by the presence of the methanol, confirming the observation from recent experimental structural data for dilute solutions. We also see, in accordance with this experimental work, a distinct shell of water molecules that consists of about 15 molecules. We found no evidence for a strong tangential ordering of the water molecules in the first hydration shell.
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"abstract": "We studied the hydration of a single methanol molecule in aqueous solution by\nfirst-principle DFT-based molecular dynamics simulation. The calculations show\nthat the local structural and short-time dynamical properties of the water\nmolecules remain almost unchanged by the presence of the methanol, confirming\nthe observation from recent experimental structural data for dilute solutions.\nWe also see, in accordance with this experimental work, a distinct shell of\nwater molecules that consists of about 15 molecules. We found no evidence for a\nstrong tangential ordering of the water molecules in the first hydration shell.",
"arxiv_id": "physics/0010040",
"authors": [
"Titus S. van Erp",
"Evert Jan Meijer"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1016/S0009-2614(00)01387-7",
"journal_ref": "Chemical Physics Letters 333, p290-296 (2001)",
"title": "Hydration of methanol in water. A DFT-based molecular dynamics study",
"url": "https://arxiv.org/abs/physics/0010040"
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