Adsorption Free Energies of Imidazolinium-Type Surfactants in Infinite Dilution and in Micellar State on Gold Surface

The Journal of Physical Chemistry. B
Yathish Kurapati, Sumit Sharma

Abstract

We report adsorption behavior of imidazolinium-type surfactant molecules in different aggregation states on metal-water interfaces studied using all-atom molecular dynamics simulations. Surfactant molecules with two different alkyl tail lengths, a 10-carbon and a 17-carbon tail (henceforth referred to as imid-10 and imid-17, respectively), have been considered. Six layers of face-centered cubic lattice of gold atoms submerged in water represent the metal-water interface. Our simulations reveal that, in infinite dilution, both types of surfactant molecules strongly adsorb onto the metal-water interface in a configuration with their alkyl tail lying parallel to the surface. This adsorption occurs through a barrierless transition with an adsorption free energy of ∼30 kB T and is found to be enthalpically driven and entropically unfavorable. Surfactant micelles, on the other hand, experience a long-range repulsion from the metal surface at distances as large as 50-60 Å due to the presence of a large "corona" around the micelles that comprises counterions and their solvation layer. Surfactant micelles have an adsorption free energy barrier of ∼13-16 kB T, which is associated with the removal of adsorbed water from the metal surface....Continue Reading

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Citations

Jan 31, 2019·The Journal of Physical Chemistry. B·Aleksander V SimakinSergey V Gudkov
Dec 9, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Soumik DasRoger T Bonnecaze
Aug 7, 2019·The Journal of Physical Chemistry. B·Sumit SharmaXueying Ko
Feb 25, 2020·The Journal of Physical Chemistry. B·Himanshu Singh, Sumit Sharma
Aug 17, 2020·The Journal of Physical Chemistry. B·Soumik DasRoger T Bonnecaze
Sep 10, 2021·The Journal of Physical Chemistry. B·Nilmoni Sarkar

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