Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids. Academic Article

abstract

• The perturbed chain statistical associating fluid theory (PC-SAFT) is extended to polar molecular fluids, namely dipolar and quadrupolar fluids. The extension is based on the perturbation theory for polar fluids by Stell and co-workers. Appropriate expressions are proposed for dipole-dipole, quadrupole-quadrupole, and dipole-quadrupole interactions. Furthermore, induced dipole interactions are calculated explicitly in the model. The new polar PC-SAFT model is relatively complex; for this purpose, a truncated polar PC-SAFT model is proposed using only the leading term in the polynomial expansion for polar interactions. The new model is used for the calculation of thermodynamic properties of various quadrupolar pure fluids. In all cases, the agreement between experimental data and model predictions is very good.

authors

• Economou, Ioannis

published proceedings

• J Phys Chem B

author list (cited authors)

• Karakatsani, E. K., & Economou, I. G.

citation count

• 104

complete list of authors

• Karakatsani, Eirini K||Economou, Ioannis G

publication date

• May 2006

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter  Journal

keywords

• 0101 Pure Mathematics

PubMed Central ID

• 16671742

Digital Object Identifier (DOI)

• 10.1021/jp056957b

start page

• 9252

end page

• 9261

volume

• 110

issue

• 18

URL

• http://dx.doi.org/10.1021/jp056957b