Exploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation

Distribución del 1-butanol y 2-butanol en los sistemas agua/n-octano y agua/Dodecil ´Sulfato de Sodio (SDS)/n-octano usando dinámica molecular. Parte II. Uso de las herramientas gmx-density y gmx-densmap

“…La presencia de estos picos corresponden a la posición del mínimo de energía del potencial de lennard-Jones para los átomos de carbono. Este mismo comportamiento fue observado en otros trabajos [56,57]. Estas fluctuaciones están asociadas al arreglo espacial que deben tener las moléculas de n-octano en la región interfacial para reducir las interacciones repulsivas con las moléculas de agua.…”

Dynamics of Surfactant Clustering at Interfaces and Its Influence on the Interfacial Tension: Atomistic Simulation of a Sodium Hexadecane–Benzene Sulfonate–Tetradecane–Water System

“…27 Some of them have studied various types of interfacial energies such as interfacial formation energy 27 or binding energies of surfactants to the interface. 34 Many of them have found an inverse correlation between the width of the interface estimated in different ways, and the value of interfacial tension. 27,33 In addition to this, some authors have tried to explain what makes one surfactant better than another as an interfacial tension reducer.…”

“…The behavior of the interfacial tensions obtained in relation to the studied parameters has been qualitatively correct. On the other hand, using atomistic molecular dynamics, several authors have tried to understand the effect of amphiphilic molecules on several types of interfaces. − In particular, they have estimated the interfacial or surface tension for several types of surfactants and have studied their value as a function of the concentration of surfactants at the interface or the type of surfactants present . Some of them have studied various types of interfacial energies such as interfacial formation energy or binding energies of surfactants to the interface .…”

“…On the other hand, using atomistic molecular dynamics, several authors have tried to understand the effect of amphiphilic molecules on several types of interfaces. − In particular, they have estimated the interfacial or surface tension for several types of surfactants and have studied their value as a function of the concentration of surfactants at the interface or the type of surfactants present . Some of them have studied various types of interfacial energies such as interfacial formation energy or binding energies of surfactants to the interface . Many of them have found an inverse correlation between the width of the interface estimated in different ways, and the value of interfacial tension. , In addition to this, some authors have tried to explain what makes one surfactant better than another as an interfacial tension reducer.…”

“…In this first work, we used low concentrations of 8C16 (0.79 molecules/nm 2 ) to avoid additional problems in the interpretation of results. The concentration of maximum coverage to form this surfactant monolayer is around twice this value. , We study the evolution of interfacial tension and interfacial energy as a function of time, and we find that these quantities vary in times up to microseconds or more. It is observed that these variations are due to a process of agglomeration of 8C16 molecules at the interface.…”