[HTML][HTML] Recent advances in particle-based simulation of surfactants

T Taddese, RL Anderson, DJ Bray… - Current opinion in colloid & …, 2020 - Elsevier
We review the recent literature on particle-based simulation of surfactants, focusing on key
methodological developments in the areas of surfactant self-assembly, micelle formation …

Challenge to reconcile experimental micellar properties of the cnem nonionic surfactant family

WC Swope, MA Johnston, AI Duff… - The Journal of …, 2019 - ACS Publications
We wished to compile a data set of results from the experimental literature to support the
development and validation of accurate computational models (force fields) for an important …

AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations

MA Hix, AR Walker - Journal of Chemical Information and …, 2023 - ACS Publications
Many research questions benefit from molecular dynamics simulations to observe the
motions and conformations of molecules over time, which rely on force fields that describe …

Phase behavior of alkyl ethoxylate surfactants in a dissipative particle dynamics model

RL Anderson, DSD Gunn, T Taddese… - The Journal of …, 2023 - ACS Publications
We present a dissipative particle dynamics (DPD) model capable of capturing the liquid
state phase behavior of nonionic surfactants from the alkyl ethoxylate (C n E m) family. The …

Nonane and Hexanol Adsorption in the Lamellar Phase of a Nonionic Surfactant: Molecular Simulations and Comparison to Ideal Adsorbed Solution Theory

MS Minkara, TR Josephson… - The Journal of …, 2022 - ACS Publications
Adsorption of n-nonane/1-hexanol (C9/C6OH) mixtures into the lamellar phase formed by a
50/50 w/w triethylene glycol mono-n-decyl ether (C10E3)/water system was studied using …

A review of GEMC method and its improved algorithms

L Zhang, Y Yang, K Yin, Y Liu - Acta Geochimica, 2023 - Springer
Abstract Gibbs Ensemble Monte Carlo (GEMC) is a molecular simulation method commonly
used for simulating phase equilibrium. This method has been proposed since 1987 and …