Journal ArticleDOI
Molecular dynamics studies of aqueous surfactants systems
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TLDR
In this article, the authors reviewed the recent progress in the characterization of aqueous surfactant systems using molecular dynamics simulations and provided insights into the structure and dynamical behavior of three systems.About:
This article is published in Journal of Molecular Liquids.The article was published on 1998-08-01. It has received 40 citations till now.read more
Citations
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Journal ArticleDOI
Molecular dynamics simulation of the kinetics of spontaneous micelle formation
TL;DR: In this paper, molecular dynamics simulations of 54 dodecylphosphocholine (DPC) surfactant molecules in water at two different concentrations above the critical micelle concentration have been performed.
Journal ArticleDOI
Simulation of the Spontaneous Aggregation of Phospholipids into Bilayers
TL;DR: A series of molecular dynamics computer simulations are reported that for the first time demonstrate the possibility to observe the entire process at atomic detail with realistic lipids of aggregation of lipids into bilayers with atomic detail of the structure and interactions.
Journal ArticleDOI
Importance of micellar kinetics in relation to technological processes.
TL;DR: The results suggest that appropriate micelles with specific stability or tau(2) can be designed by controlling the surfactant structure, concentration, and physicochemical conditions (e.g., salt concentration, temperature, and pressure).
Journal ArticleDOI
Computer simulation of surfactant solutions
John C. Shelley,Mee Shelley +1 more
TL;DR: In this paper, the development of structure in surfactant solutions has been studied using atomistic, coarse grain and mesoscopic models and phase diagrams have been used to determine phase diagrams.
Journal ArticleDOI
Modelling room temperature ionic liquids
TL;DR: The current status of molecular modelling studies is presented along with the prognosis for future work in this area.
References
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Journal ArticleDOI
Explicit reversible integrators for extended systems dynamics
TL;DR: Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles.
Book
The Aqueous Phase Behavior of Surfactants
TL;DR: The role of phase science within physical science is discussed in this article, where the authors present a history of the phase science of Surfactant Phases and their relationship with physical science.
Journal ArticleDOI
Molecular-dynamics simulation of aqueous mixtures : methanol, acetone, and ammonia
TL;DR: In this paper, effective pairpotential models, parametrized to the properties of pure liquids, have been used in molecular-dynamics simulations of aqueous (binary) mixtures containing methanol, ammonia, or acetone.