Investigation of salts behavior at liquid–liquid interfaces

N. P. Khiabani, A. Bahramian, M. Soltani, P. Pourafshary, K. Sarikhani, P. Chen, M. R. Ejtehadi

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We have used molecular dynamics simulation to investigate hydrophilic– hydrophobic interfaces between calcium chloride (CaCl2) aqueous solutions and normal hexane. The results demonstrate the increasing impact of salt concentration on the liquid–liquid interfacial tension, hence, negative adsorption of CaCl2 according to Gibbs adsorption isotherm. Moreover, we calculated the density profiles of hexane, water, and the counter ions. The results reveal an electrical double layer near the interface and the less affinity of calcium cations toward the interface than that of chloride anions. Orientation of water molecules at the studied concentrations may result in developing a positively charged interface and, consequently, accumulation of anions close to the charged interface. Our calculations show that the interfacial width decreases by increasing salt concentration. Therefore, consistent with the calculated interfacial tension (IFT) data, aqueous salt solutions are less miscible in normal hexane at higher salt concentrations.

Original languageEnglish
Title of host publicationInterdisciplinary Topics in Applied Mathematics, Modeling and Computational Science
PublisherSpringer New York
Pages265-270
Number of pages6
Volume117
ISBN (Print)9783319123066, 9783319123066
DOIs
Publication statusPublished - Jan 1 2015
Externally publishedYes
EventInternational Conference on Applied Mathematics, Modelling and Computational Science, AMMCS 2013 - Waterloo, Canada
Duration: Aug 26 2013Aug 30 2013

Conference

ConferenceInternational Conference on Applied Mathematics, Modelling and Computational Science, AMMCS 2013
CountryCanada
CityWaterloo
Period8/26/138/30/13

Fingerprint

Salt
Interfacial Tension
Calcium
Adsorption
Water
Density Profile
Molecular Dynamics Simulation
Affine transformation
Molecules
Decrease
Demonstrate

ASJC Scopus subject areas

  • Mathematics(all)

Cite this

Khiabani, N. P., Bahramian, A., Soltani, M., Pourafshary, P., Sarikhani, K., Chen, P., & Ejtehadi, M. R. (2015). Investigation of salts behavior at liquid–liquid interfaces. In Interdisciplinary Topics in Applied Mathematics, Modeling and Computational Science (Vol. 117, pp. 265-270). Springer New York. https://doi.org/10.1007/978-3-319-12307-3_38

Investigation of salts behavior at liquid–liquid interfaces. / Khiabani, N. P.; Bahramian, A.; Soltani, M.; Pourafshary, P.; Sarikhani, K.; Chen, P.; Ejtehadi, M. R.

Interdisciplinary Topics in Applied Mathematics, Modeling and Computational Science. Vol. 117 Springer New York, 2015. p. 265-270.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Khiabani, NP, Bahramian, A, Soltani, M, Pourafshary, P, Sarikhani, K, Chen, P & Ejtehadi, MR 2015, Investigation of salts behavior at liquid–liquid interfaces. in Interdisciplinary Topics in Applied Mathematics, Modeling and Computational Science. vol. 117, Springer New York, pp. 265-270, International Conference on Applied Mathematics, Modelling and Computational Science, AMMCS 2013, Waterloo, Canada, 8/26/13. https://doi.org/10.1007/978-3-319-12307-3_38
Khiabani NP, Bahramian A, Soltani M, Pourafshary P, Sarikhani K, Chen P et al. Investigation of salts behavior at liquid–liquid interfaces. In Interdisciplinary Topics in Applied Mathematics, Modeling and Computational Science. Vol. 117. Springer New York. 2015. p. 265-270 https://doi.org/10.1007/978-3-319-12307-3_38
Khiabani, N. P. ; Bahramian, A. ; Soltani, M. ; Pourafshary, P. ; Sarikhani, K. ; Chen, P. ; Ejtehadi, M. R. / Investigation of salts behavior at liquid–liquid interfaces. Interdisciplinary Topics in Applied Mathematics, Modeling and Computational Science. Vol. 117 Springer New York, 2015. pp. 265-270
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