MesoDyn prediction of a pharmaceutical microemulsion self-assembly consistent with experimental measurements

Zhao, Xin; Wang, Zhengwu; Yuan, Shiling; Lü, Juan; Wang, Zhongni

doi:10.1039/c7ra01541k

Cited by 8 publications

(15 citation statements)

References 31 publications

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“…37 In addition, the MesoDyn simulation could obtain the free energy change of the system, which could reect the system stability. 35 As shown in Fig. S6b, † rstly, the free energy of the system was decreased quickly (stage I), and then increased sharply in a split second when a steady shear g (g ¼ 5 Â 10 5 s À1 ) was introduced (stage II).…”

Section: Resultsmentioning

confidence: 91%

“…32,33 For example, the mesoscopic dynamics (MesoDyn) simulation method, which is based on dynamic mean-eld density functional theory (DFT), 34 is a powerful analytical approach. 35 It has recently been extensively applied in investigating the synthetic mechanism of porous materials. For instance, Zhang et al 36 had utilized the MesoDyn simulation method to simulate the microphase behavior of a triblock copolymer (P65) in aqueous solution.…”

Section: Introductionmentioning

confidence: 99%

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Templated fabrication of hierarchically porous metal–organic frameworks and simulation of crystal growth

et al. 2019

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Section: Resultsmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Templated fabrication of hierarchically porous metal–organic frameworks and simulation of crystal growth

et al. 2019

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“…349 In the meantime, Zhao et al focused on the droplet size and the kinetic formation process of oil in water microemulsions formed in the Brij97/2propanol/isoamyl acetate/H 2 O quaternary system by performing 10 μs CGMD simulations (Figure 28B). 347 Chatzidaki et al demonstrated, from 85 μs (!) CGMD, that encapsulated hydroxytyrosol and gallic acid antioxidants into reverse micelle composed of lecithin, monoglyceride, and water in triglyceride spontaneously self-assemble when starting from amorphous initial mixture conformations (Figure 28C).…”

Section: F F Tsmentioning

confidence: 99%

Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure

et al. 2021

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Microemulsions, as thermodynamically stable mixtures of oil, water, and surfactant, are known and have been studied for more than 70 years. However, even today there are still quite a number of unclear aspects, and more recent research work has modified and extended our picture. This review gives a short overview of how the understanding of microemulsions has developed, the current view on their properties and structural features, and in particular, how they are related to applications. We also discuss more recent developments regarding nonclassical microemulsions such as surfactant-free (ultraflexible) microemulsions or ones containing uncommon solvents or amphiphiles (like antagonistic salts). These new findings challenge to some extent our previous understanding of microemulsions, which therefore has to be extended to look at the different types of microemulsions in a unified way. In particular, the flexibility of the amphiphilic film is the key property to classify different microemulsion types and their properties in this review. Such a classification of microemulsions requires a thorough determination of their structural properties, and therefore, the experimental methods to determine microemulsion structure and dynamics are reviewed briefly, with a particular emphasis on recent developments in the field of direct imaging by means of electron microscopy. Based on this classification of microemulsions, we then discuss their applications, where the application demands have to be met by the properties of the microemulsion, which in turn are controlled by the flexibility of their amphiphilic interface. Another frequently important aspect for applications is the control of the rheological properties. Normally, microemulsions are low viscous and therefore enhancing viscosity has to be achieved by either having high concentrations (often not wished for) or additives, which do not significantly interfere with the microemulsion. Accordingly, this review gives a comprehensive account of the properties of microemulsions, including most recent developments and bringing them together from a united viewpoint, with an emphasis on how this affects the way of formulating microemulsions for a given application with desired properties.

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“…As the computers developing faster and faster, the molecules dynamics simulation has become an efficient tool for the investigation of the performance of surfactant solution [17] . As a mesoscale simulation algorithm, the dynamic mean field density functional method (MesoDyn) is proposed and has successfully been used to investigate the density distribution of various surfactant solutions [18][19][20][21][22] . MU et al put this simulation method into studying the self-assembled morphologies of polyelectrolytes [23] .…”

Section: Introductionmentioning

confidence: 99%

The effects of temperature on surfactant solution: A molecules dynamics simulation

Feng

Wang

2022

J. Phys.: Conf. Ser.

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We use molecules dynamics simulation to investigate the effects of temperature on surfactant solution, both the microcosmic and macroscopic performance of the surfactant solution. Results show that the increase of temperature has bidirectional influence on the capability of the surfactant solution. From the microscopic point of view, the thermophoresis of the free water molecules has arisen in the forward of the temperature, which causes the hydrogen bonding between molecules fracture and reconnection. And the micelles keep close to and detached from each other for these. From a macro perspective, viscosity will decrease with temperature. But when the temperature is about 392.15K, the viscosity-temperature curve will have a peak value. Combining the micro results and macro results of the molecules dynamics simulation, we can clearly draw a conclusion that the effects of temperature on the surfactant solution never are monotonic.

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MesoDyn prediction of a pharmaceutical microemulsion self-assembly consistent with experimental measurements

Cited by 8 publications

References 31 publications

Templated fabrication of hierarchically porous metal–organic frameworks and simulation of crystal growth

Templated fabrication of hierarchically porous metal–organic frameworks and simulation of crystal growth

Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure

The effects of temperature on surfactant solution: A molecules dynamics simulation

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