A Molecular Dynamics Study on Aqueous Solutions Behaviour in Confined Regions
Volume Title: 1
1Nahid Pour Khiabani; 1Alireza Bahramian ; 2Peyman Pourafshari; 3Majid Soltani; 4Pu Chen; 5William Andrew Goddard; 6Mohammad Reza Ejtehadi
1School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, 11155-4563, Iran
2School of Mining and Geosciences, Nazarbayev University, 010000, Nur-Sultan, Republic of Kazakhstan
3Department of Mechanical Engineering, K. N. Toosi University of Technology, Tehran, 016765 3381, Iran
4Department of Chemical Engineering Waterloo Institute for Nanotechnology University of Waterloo Waterloo, Ontario, Canada N2L 3G1
5Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125, U.S.A.
6Department of Physics, Sharif University of Technology, Tehran, 11155-9161, Iran
Saline aqueous solutions behaviour in thin films is still one of the hot topics in the surface science. In this work, we present the results of our molecular dynamics (MD) to estimate the dynamics of two immiscible liquids sandwiched with each other. The liquids are different salinities of calcium chloride (CaCl2) aqueous solutions and hexane. To evaluate dynamics of the liquids, their self-diffusion coefficients are calculated using Einstein equation. We present a comparision between the dynamics of our studied confined and free solutions as well as hexane. The results indicate decreasing these values for aqueous solutions, due to dissolved CaCl2 and confinement. Furthermore, the diffusion coefficient of hexane in saline solutions is not affected by the salt concentration.