Computer simulations of micelle fission
Literature Information
Juanjuan Gao, Shuangyang Li, Xianren Zhang, Wenchuan Wang
In this work, we study the fission process of large micelles by using dissipative particle dynamics. In general, there exist four different stages during a fission process. For the first stage, the morphological transition to the dumbbell intermediate structures occurs due to a perturbation, in this case, a change in head–head interaction. Then, in the next stage the dumbbell-like intermediate structure fluctuates for a longer or less time until it reaches mechanical instability. Simulation results indicate that the fluctuation of the intermediate structure in this stage can be regarded as a nucleation process. In the third stage, the neck breaks as a result of continuous narrowing. In the last stage the two or more freshly formed, small micelles retract and equilibrate to their final shapes. Simulation results demonstrate that the first, second and third stages are characterized by distinct dynamic features, depending on the surfactant architecture. It is found that surfactant architecture controls the micelle fission process, especially for the second stage, similar to the way it controls the size and shape of the aggregates at equilibrium. Since for most cases it is the second stage that dominates the lifetime of a micelle, we suggest that the molecule packing parameter is not only a predictor of the shape and size of aggregates, but also a predictor of kinetic properties for micelle fission.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![4-(4-{4-[4-Fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine 4-methylbenzenesulfonate (1:1) structure 4-(4-{4-[4-Fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine 4-methylbenzenesulfonate (1:1) structure](https://static.chemtradehub.com/structs/108/1082949-68-5-00b6.webp)

