Affiliation:
1. University of Tehran Surface Phenomena and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering Tehran Iran
2. University of Tehran Fouman Faculty of Engineering, College of Engineering Fouman Iran
3. University of Doha for Science and Technology College of Engineering Technology Doha Qatar
Abstract
AbstractThe water‐methanol mixture density at 293.15–303.15 K and atmospheric pressure was predicted by using molecular dynamics (MD) simulation and empirical data. To compute van der Waals and electrostatic interactions, the Ewald summation and atom‐based approaches were used. Then, Jouyban‐Acree (J‐A) and density correlation methods for two‐component mixtures were applied for MD simulation results at various temperatures and methanol mole fractions. The COMPASS force field was the best to envisage the mixture density. The average absolute relative deviation (AARD) for J‐A and density correlation models was estimated at 0.12 and 0.15 %, respectively. Based on the MD simulation and experimental data, the AARD for the water‐methanol mixture density at 293.15, 298.15, and 303.15 K was 4.25, 4.37, and 4.8 %, respectively.
Subject
Industrial and Manufacturing Engineering,General Chemical Engineering,General Chemistry