The York Research Database
- » Research
- » York Research Database
- » Publications
- » In Silico Prediction of Molecular Volumes, Heat Capacities, and Temper...
In Silico Prediction of Molecular Volumes, Heat Capacities, and Temperature-Dependent Densities of Ionic Liquids
Research output: Contribution to journal › Article › peer-review
Published copy (DOI)
Author(s)
Department/unit(s)
Publication details
| Journal | Industrial Relations |
|---|---|
| Date | Published - 18 Feb 2009 |
| Issue number | 4 |
| Volume | 48 |
| Number of pages | 7 |
| Pages (from-to) | 2290-2296 |
| Original language | English |
Abstract
We present a fast and reliable general estimation of the heat capacity, C-p, and temperature-dependent density, rho, of ionic liquids, based on a new in silico method to calculate the molecular volume, V-m. The knowledge of Vm allows the prediction of many physical properties of hitherto unknown ionic liquids as. well as the prediction of lattice energies and entropies of salts.
- ELECTRONIC-STRUCTURE CALCULATIONS, GAUSSIAN-BASIS SETS, THERMODYNAMIC PROPERTIES, PHYSICAL-PROPERTIES, MELTING-POINTS, SEMIEMPIRICAL METHODS, BINARY-MIXTURES, PRESSURE-DEPENDENCE, CRYSTAL DENSITIES, CONDENSED STATE
Research areas
Discover related content
Find related publications, people, projects, datasets and more using interactive charts.