[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 …

Understanding the colloidal dispersion stability of 1D and 2D materials: perspectives from molecular simulations and theoretical modeling

S Lin, CJ Shih, V Sresht, AG Rajan, MS Strano… - Advances in colloid and …, 2017 - Elsevier
The colloidal dispersion stability of 1D and 2D materials in the liquid phase is critical for
scalable nano-manufacturing, chemical modification, composites production, and …

Micelle structure and hydrophobic hydration

JA Long, BM Rankin, D Ben-Amotz - Journal of the American …, 2015 - ACS Publications
Despite the ubiquity and utility of micelles self-assembled from aqueous surfactants,
longstanding questions remain regarding their surface structure and interior hydration. Here …

Modeling aggregation of ionic surfactants using a smeared charge approximation in dissipative particle dynamics simulations

R Mao, MT Lee, A Vishnyakov… - The Journal of Physical …, 2015 - ACS Publications
Using dissipative particle dynamics (DPD) simulations, we explore the specifics of
micellization in the solutions of anionic and cationic surfactants and their mixtures. Anionic …

CO2-responsive surfactant for oil-in-water emulsification and demulsification from molecular perspectives

M Zhang, Y Nan, Y Lu, Q You, Z ** - Fuel, 2023 - Elsevier
To economically and environmentally recover oil from reservoirs and promote CO 2
utilization (CU) project, CO 2 responsive surfactants have been developed to undertake …

Micelle formation in alkyl sulfate surfactants using dissipative particle dynamics

RL Anderson, DJ Bray, A Del Regno… - Journal of chemical …, 2018 - ACS Publications
We use dissipative particle dynamics (DPD) to study micelle formation in alkyl sulfate
surfactants, with alkyl chain lengths ranging from 6 to 12 carbon atoms. We extend our …

Oleic acid phase behavior from molecular dynamics simulations

JJ Janke, WFD Bennett, DP Tieleman - Langmuir, 2014 - ACS Publications
Fatty acid aggregation is important for a number of diverse applications: from origins of life
research to industrial applications to health and disease. Experiments have characterized …

[HTML][HTML] Determination of the critical micelle concentration in simulations of surfactant systems

AP Santos, AZ Panagiotopoulos - The Journal of chemical physics, 2016 - pubs.aip.org
Alternative methods for determining the critical micelle concentration (cmc) are investigated
using canonical and grand canonical Monte Carlo simulations of a lattice surfactant model …

Molecular modeling of surfactant micellization using solvent-accessible surface area

H Chen, AZ Panagiotopoulos - Langmuir, 2019 - ACS Publications
We report a new implicit solvent simulation model for studying the self-assembly of
surfactants, where the hydrophobic interactions were captured by calculating the relative …

Molecularly informed field theory for estimating critical micelle concentrations of intrinsically disordered protein surfactants

MVT Nguyen, K Dolph, KT Delaney, K Shen… - The Journal of …, 2023 - pubs.aip.org
The critical micelle concentration (CMC) is a crucial parameter in understanding the self-
assembly behavior of surfactants. In this study, we combine simulation and experiment to …