Formulating Nonionic Detergents via the Integrated Free Energy Model

Abstract

This work explores the optimum detergency conditions of alkyl ethoxylate (CXEOY) surfactants with the integrated free energy model (IFEM). IFEM is a molecular thermodynamic model that calculates the free energy of formation of oil‐swollen spherical micelles, with a core solubilization radius Ro, using surfactants from empty (oil‐free) micelles and oil molecules from a continuous oil phase. The described geometry allows for rapid calculations, using a personal laptop (3.4 GHz processor), where each solubilization energy profile (free energy vs. Ro curve) can be solved in 5 min or less. While previous work showed quantitative agreement between IFEM predictions and experimental solubilization of alkanes in CXEOY micelles, this work explores the possibility of using IFEM as a tool in surfactant selection. Experimental work has shown that detergency improved when operating near the phase inversion temperature (PIT) of the surfactant‐hexadecane system. The IFEM simulations in this work show, for the first time, that IFEM can be used to predict the PIT of surfactant‐oil systems, and that the surfactants selected via this method are consistent with the selection guided by experimental observations.

Effect of surfactant concentration on the hydrophobicity of polydisperse alkyl ethoxylates

“…For monodisperse AEs, the best detergency tends to be obtained when the temperature of the washing approaches the phase inversion temperature (PIT) of the surfactant-oil (stain)-water (SOW) system. In general, any condition leading to the phase inversion point of the SOW system tends to improve the detergency of the formulation (Boza-Troncoso & Acosta, 2019;Thompson, 1994;Tongcumpou et al, 2003).…”

Cooperativity in micellar solubilization

“…4,54,55,93 Because of the notable success of model-based approaches, [94][95][96] especially the HLD-NAC by Acosta and coworkers. 29,38,39,97 it seems likely that to capture the fluctuating nature of molecular interactions, the models and the rigorous theory can be combined. Such an approach has been demonstrated to be fruitful in the study of other complex solutions.…”

Review: Implementing the hydrophilic–lipophilic deviation model when formulating detergents and other surfactant‐related applications

“…Hydrophile lipophile balance (HLB), phase inversion temperature (PIT), and microemulsion phase behavior have been adopted in surfactant research and development for detergents, enhanced oil recovery, and consumer products (Boza Troncoso & Acosta, 2019;Cheng et al, 2020;Griffin, 1949Griffin, , 1954Ilec et al, 2009;Mankowich, 1964;Storm et al, 1976;Whang et al, 2001). However, these approaches have their own drawbacks and limitations.…”