dorsal/arxiv
View SchemaTheory of solvation in polar nematics
| Authors | Vitaly Kapko, Dmitry V. Matyushov |
|---|---|
| Categories | |
| ArXiv ID | physics/0512130 |
| URL | https://arxiv.org/abs/physics/0512130 |
| DOI | 10.1063/1.2178318 |
Abstract
We develop a linear response theory of solvation of ionic and dipolar solutes in anisotropic, axially symmetric polar solvents. The theory is applied to solvation in polar nematic liquid crystals. The formal theory constructs the solvation response function from projections of the solvent dipolar susceptibility on rotational invariants. These projections are obtained from Monte Carlo simulations of a fluid of dipolar spherocylinders which can exist both in the isotropic and nematic phase. Based on the properties of the solvent susceptibility from simulations and the formal solution, we have obtained a formula for the solvation free energy which incorporates experimentally available properties of nematics and the length of correlation between the dipoles in the liquid crystal. Illustrative calculations are presented for the Stokes shift and Stokes shift correlation function of coumarin-153 in 4-n-pentyl-4'-cyanobiphenyl (5CB) and 4,4-n-heptyl-cyanopiphenyl (7CB) solvents as a function of temperature in both the nematic and isotropic phase.
{
"annotation_id": "28f8401b-bccf-49d0-8aba-1c659283a973",
"date_created": "2026-03-02T18:01:03.798000Z",
"date_modified": "2026-03-02T18:01:03.798000Z",
"file_hash": "91d78804ef77c4cbe84dd0cf36a196bc2947aba9313c079c555e9dd0e9ff6fad",
"private": false,
"record": {
"abstract": "We develop a linear response theory of solvation of ionic and dipolar solutes\nin anisotropic, axially symmetric polar solvents. The theory is applied to\nsolvation in polar nematic liquid crystals. The formal theory constructs the\nsolvation response function from projections of the solvent dipolar\nsusceptibility on rotational invariants. These projections are obtained from\nMonte Carlo simulations of a fluid of dipolar spherocylinders which can exist\nboth in the isotropic and nematic phase. Based on the properties of the solvent\nsusceptibility from simulations and the formal solution, we have obtained a\nformula for the solvation free energy which incorporates experimentally\navailable properties of nematics and the length of correlation between the\ndipoles in the liquid crystal. Illustrative calculations are presented for the\nStokes shift and Stokes shift correlation function of coumarin-153 in\n4-n-pentyl-4\u0027-cyanobiphenyl (5CB) and 4,4-n-heptyl-cyanopiphenyl (7CB) solvents\nas a function of temperature in both the nematic and isotropic phase.",
"arxiv_id": "physics/0512130",
"authors": [
"Vitaly Kapko",
"Dmitry V. Matyushov"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.2178318",
"title": "Theory of solvation in polar nematics",
"url": "https://arxiv.org/abs/physics/0512130"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "c2803840-a592-42a4-89b4-32dbfcb76f30",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}