Critical micelle concentration of an ammonium salt through DPD simulations using COSMO‐RS–based interaction parameters

Abstract

In order to determine the critical micelle concentration (CMC) of aqueous dodecyltrimethylammonium chloride (DTAC), a screening of the DTAC gathering process at different molalities by performing dissipative particle dynamics (DPD) simulations over mesomolecules whose beads interact via repulsive conservative forces was performed. Conductor‐like screening model for real solvent quantum methodology, applied to molecular segments that describe the DTAC chemistry and were mapped onto the DPD beads, allows us the computing of activity coefficients at infinite dilution to obtain thermodynamic Flory–Huggins interaction parameters, from which we calculated the maxima repulsive conservative forces, that is, the DPD interaction parameters. Results indicate that at room temperature the CMC is 0.0217 mol/kg, the aggregation number ranges from 46 to 54 molecules, and the aggregate radius varies from 19.58 to 22.02 Å; all values are in excellent agreement with literature reported experimental ones of 0.0213 mol/kg, 47 5 molecules, and 20.1 Å. © 2013 American Institute of Chemical Engineers AIChE J, 59: 4413–4423, 2013