Abstract
The goal of this work is twofold: to predict the phase equilibria behavior of simplified surfactant models and to predict the population of aggregates as a function of pressure. We compare Monte Carlo simulation results of these systems with predictions from a modified version of the statistical associating fluid theory (soft-SAFT). Surfactant-like molecules are modeled as Lennard-Jones chains of tangent segments with one or two association sites. We study the influence of the number and location of the association sites on the thermodynamic properties and fraction of nonbonded molecules in all cases. The influence of the chain length is also investigated for a particular location of the sites. Results are compared with NPT Monte Carlo simulations to test the accuracy of the theory, and to study the molecular configurations of the system. Soft-SAFT is able to quantitatively predict the MC PVT results, independently of the location of the association sites. The theory is also able to capture the qualitative trend of the population of aggregates with pressure. Quantitative agreement is only obtained for specific locations of the sites.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
