dorsal/arxiv
View SchemaAb Initio Molecular Dynamics Study of Aqueous Solvation of Ethanol and Ethylene
| Authors | Titus S. van Erp, Evert Jan Meijer |
|---|---|
| Categories | |
| ArXiv ID | physics/0212007 |
| URL | https://arxiv.org/abs/physics/0212007 |
| DOI | 10.1063/1.1567258 |
Abstract
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules. Both ethanol and ethylene can easily be accommodated in the hydrogen-bonded network of water molecules without altering its structure. This is supports the conclusion from recent neutron diffraction experiments that there is no hydrophobic hydration around small hydrophobic groups. Analysis of the electronic charge distribution using Wannier functions shows that the dipole moment of ethanol increases from 1.8 D to 3.1 D upon solvation, while the apolar ethylene molecule attains an average dipole moment of 0.5 D. For ethylene, we identified configurations with $\pi$-H bonded water molecules, that have rare four-fold hydrogen-bonded water coordination, yielding instantaneous dipole moments of ethylene of up to 1 D. The results provide valuable information for the improvement of empirical force fields, and point out that for an accurate description of the aqueous solvation of ethanol, and even of the apolar ethylene, polarizable force fields are required.
{
"annotation_id": "c65cec92-ff90-478b-9d45-01038ffd06fc",
"date_created": "2026-03-02T18:00:42.215000Z",
"date_modified": "2026-03-02T18:00:42.215000Z",
"file_hash": "9bec528eef6ba7ca226aa7b3465f0198803c2c9402a4ff43cf527d036634274c",
"private": false,
"record": {
"abstract": "The structure and dynamics of aqueous solvation of ethanol and ethylene are\nstudied by DFT-based Car-Parrinello molecular dynamics. We did not find an\nenhancement of the structure of the hydrogen bonded network of hydrating water\nmolecules. Both ethanol and ethylene can easily be accommodated in the\nhydrogen-bonded network of water molecules without altering its structure. This\nis supports the conclusion from recent neutron diffraction experiments that\nthere is no hydrophobic hydration around small hydrophobic groups. Analysis of\nthe electronic charge distribution using Wannier functions shows that the\ndipole moment of ethanol increases from 1.8 D to 3.1 D upon solvation, while\nthe apolar ethylene molecule attains an average dipole moment of 0.5 D. For\nethylene, we identified configurations with $\\pi$-H bonded water molecules,\nthat have rare four-fold hydrogen-bonded water coordination, yielding\ninstantaneous dipole moments of ethylene of up to 1 D. The results provide\nvaluable information for the improvement of empirical force fields, and point\nout that for an accurate description of the aqueous solvation of ethanol, and\neven of the apolar ethylene, polarizable force fields are required.",
"arxiv_id": "physics/0212007",
"authors": [
"Titus S. van Erp",
"Evert Jan Meijer"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1063/1.1567258",
"title": "Ab Initio Molecular Dynamics Study of Aqueous Solvation of Ethanol and Ethylene",
"url": "https://arxiv.org/abs/physics/0212007"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "549373bd-ed89-481a-8055-6de72fabf039",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}