Monte carlo simulations of micellization in model ionic surfactants: application to sodium dodecyl sulfate

Langmuir : the ACS Journal of Surfaces and Colloids
Daniel W Cheong, A Z Panagiotopoulos

Abstract

A lattice model for ionic surfactants with explicit counterions is proposed for which the micellization behavior can be accurately determined from grand canonical Monte Carlo simulations. The model is characterized by a few parameters that can be adjusted to represent various linear surfactants with ionic headgroups. The model parameters have a clear physical interpretation and can be obtained from experimental data unrelated to micellization, namely, geometric information and solubilities of tail segments. As a specific example, parameter values for sodium dodecyl sulfate were obtained by optimizing for the solubility of hydrocarbons in water and the structural properties of dodecane. The critical micelle concentration (cmc), average aggregation number, degree of counterion binding, and their dependence on temperature were determined from histogram reweighting grand canonical Monte Carlo simulations and were compared to experimental results. The model gives the correct trend and order of magnitude for all quantities but underpredicts the cmc and aggregation number. We suggest ways to modify the model that may improve agreement with experimental values.

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Citations

Apr 29, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Ashish V Sangwai, Radhakrishna Sureshkumar
Feb 16, 2010·The Journal of Chemical Physics·G HeinzelmannM Girardi
Jun 21, 2011·The Journal of Chemical Physics·Gustavo A ChapelaJosé Alejandre
Oct 17, 2009·The Journal of Chemical Physics·G HeinzelmannM Girardi
Mar 25, 2010·The Journal of Chemical Physics·Samantha A Sanders, Athanassios Z Panagiotopoulos
Feb 17, 2011·The Journal of Chemical Physics·G HeinzelmannM Girardi
Nov 9, 2014·Journal of Molecular Modeling·Ruzanna YahyaMauricio Girardi
Feb 2, 2012·The Journal of Physical Chemistry. B·Samantha A SandersAthanassios Z Panagiotopoulos
Feb 2, 2016·The Journal of Chemical Physics·Andrew P Santos, Athanassios Z Panagiotopoulos
Apr 17, 2012·Journal of Molecular Graphics & Modelling·Zahra KhodadadiSohaila Javadian
Jan 17, 2015·Journal of Colloid and Interface Science·Carmelo HerdesErich A Müller
Jun 24, 2016·The Journal of Chemical Physics·J Javier Burgos-MármolAlessandro Patti
Jul 11, 2013·The Journal of Physical Chemistry. B·Ming-Tsung LeeAlexander V Neimark
Mar 7, 2013·The Journal of Physical Chemistry Letters·Aleksey VishnyakovAlexander V Neimark
Jan 12, 2011·The Journal of Physical Chemistry. B·Arben JusufiAthanassios Z Panagiotopoulos
Nov 29, 2012·Langmuir : the ACS Journal of Surfaces and Colloids·Arben JusufiMatthias Ballauff
Jul 16, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·J N B de Moraes, W Figueiredo
Apr 7, 2010·Physical Review Letters·Francesco SciortinoGiorgio Pastore
Oct 11, 2008·The Journal of Physical Chemistry. B·Arben JusufiAthanassios Z Panagiotopoulos
Sep 25, 2009·The Journal of Physical Chemistry. B·Suman K SamantaPrabal K Maiti
Apr 14, 2009·The Journal of Physical Chemistry. B·Arben JusufiAthanassios Z Panagiotopoulos
Jul 27, 2021·Journal of Colloid and Interface Science·Mathew Quinn GisoTimothy James Atherton
Jan 29, 2011·The Journal of Physical Chemistry. B·M SammalkorpiM Haataja
Jan 10, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Hsieh Chen, Athanassios Z Panagiotopoulos
Mar 24, 2018·Journal of Chemical Theory and Computation·Richard L AndersonPatrick B Warren
Sep 20, 2007·The Journal of Physical Chemistry. B·Maria SammalkorpiMikko Haataja

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