[HTML][HTML] Recent advances in particle-based simulation of surfactants
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 …
methodological developments in the areas of surfactant self-assembly, micelle formation …
Evaluation of non‐ambiguous critical micelle concentration of surfactants in relation to solution behaviors of pure and mixed surfactant systems: a physicochemical …
Critical micelle concentration (CMC) is a fundamental physical parameter of surfactant
aggregation in solution. The CMC is determined by different methods, tensiometry …
aggregation in solution. The CMC is determined by different methods, tensiometry …
Influence of Temperature and Concentration on the Self-Assembly of Nonionic CiEj Surfactants: A Light Scattering Study
P Kroll, J Benke, S Enders, C Brandenbusch… - ACS …, 2022 - ACS Publications
Nonionic poly (ethylene oxide) alkyl ether (CiEj) surfactants self-assemble into aggregates
of various sizes and shapes above their critical micelle concentration (CMC). Knowledge on …
of various sizes and shapes above their critical micelle concentration (CMC). Knowledge on …
Utilizing machine learning for efficient parameterization of coarse grained molecular force fields
We present a machine learning approach to automated force field development in
dissipative particle dynamics (DPD). The approach employs Bayesian optimization to …
dissipative particle dynamics (DPD). The approach employs Bayesian optimization to …
Synthesis and application of geminal dicationic ionic liquids and poly (ionic liquids) combined imidazolium and pyridinium cations as demulsifiers for petroleum crude …
New geminal dicationic ionic liquids, ILs, containing both imidazolium and pyridinium
cations were synthesized to apply as effective demulsifiers for stable sea water-in-heavy …
cations were synthesized to apply as effective demulsifiers for stable sea water-in-heavy …
Constructing the phase diagram of sodium laurylethoxysulfate using dissipative particle dynamics
M Panoukidou, CR Wand, A Del Regno… - Journal of colloid and …, 2019 - Elsevier
Abstract Hypothesis Sodium Laurylethoxysulfate (SLES) is a fundamental ingredient in a
wide range of surfactant products and the mapping of its various mesophases is pivotal in …
wide range of surfactant products and the mapping of its various mesophases is pivotal in …
Designing anion exchange membranes with enhanced hydroxide ion conductivity by mesoscale simulations
MT Lee - The Journal of Physical Chemistry C, 2020 - ACS Publications
This work studied polyphenylene oxide tetramethylammonium (PPO-TMA) anion exchange
membrane by dissipative particle dynamics (DPD) simulations. The simulation method is …
membrane by dissipative particle dynamics (DPD) simulations. The simulation method is …
A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces
RL Hendrikse, C Amador, MR Wilson - Soft Matter, 2023 - pubs.rsc.org
In this article, we present a general parametrisation scheme for many-body dissipative
particle dynamics (MDPD). The scheme is based on matching model components to …
particle dynamics (MDPD). The scheme is based on matching model components to …
A surface site interaction point method for dissipative particle dynamics parametrization: application to alkyl ethoxylate surfactant self-assembly
Dissipative particle dynamics (DPD) is a coarse-grained approach to the simulation of large
supramolecular systems, but one limitation has been that the parameters required to …
supramolecular systems, but one limitation has been that the parameters required to …
Micellization of rhamnolipid biosurfactants and their applications in oil recovery: Insights from mesoscale simulations
MT Lee - The Journal of Physical Chemistry B, 2021 - ACS Publications
The dissipative particle dynamics (DPD) mesoscopic method is used to investigate the self-
assembly of rhamnolipid congeners and their aggregation behaviors with paraffins including …
assembly of rhamnolipid congeners and their aggregation behaviors with paraffins including …