Title of article
Molecular model for formic acid adjusted to vapor–liquid equilibria
Author/Authors
Schnabel، نويسنده , , Thorsten and Cortada، نويسنده , , Marيa and Vrabec، نويسنده , , Jadran and Lago، نويسنده , , Santiago and Hasse، نويسنده , , Hans، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2007
Pages
5
From page
268
To page
272
Abstract
A new molecular model for formic acid is proposed which favorably describes vapor–liquid equilibrium properties in the full temperature range. The geometry of the model was determined by quantum chemical calculations of the cis-conformer. The model is rigid and consists of anisotropic united atom Lennard–Jones sites and point charges, so that it requires relatively little computational effort.
Journal title
Chemical Physics Letters
Serial Year
2007
Journal title
Chemical Physics Letters
Record number
1921275
Link To Document