TY - GEN
T1 - Investigation of salts behavior at liquid–liquid interfaces
AU - Khiabani, N. P.
AU - Bahramian, A.
AU - Soltani, M.
AU - Pourafshary, P.
AU - Sarikhani, K.
AU - Chen, P.
AU - Ejtehadi, M. R.
N1 - Publisher Copyright:
© Springer International Publishing Switzerland 2015.
PY - 2015
Y1 - 2015
N2 - 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.
AB - 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.
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U2 - 10.1007/978-3-319-12307-3_38
DO - 10.1007/978-3-319-12307-3_38
M3 - Conference contribution
AN - SCOPUS:84951203779
SN - 9783319123066
SN - 9783319123066
T3 - Springer Proceedings in Mathematics and Statistics
SP - 265
EP - 270
BT - Interdisciplinary Topics in Applied Mathematics, Modeling and Computational Science
A2 - Makarov, Roman N.
A2 - Melnik, Roderick V. N.
A2 - Kotsireas, Ilias S.
A2 - Shodiev, Hasan
A2 - Cojocaru, Monica G.
A2 - Cojocaru, Monica G.
A2 - Makarov, Roman N.
A2 - Melnik, Roderick V. N.
A2 - Kotsireas, Ilias S.
A2 - Shodiev, Hasan
PB - Springer New York LLC
T2 - International Conference on Applied Mathematics, Modelling and Computational Science, AMMCS 2013
Y2 - 26 August 2013 through 30 August 2013
ER -