Morphological changes of amphiphilic molecular assemblies induced by chemical reactions

Nakagawa, Koh M.; Noguchi, Hiroshi

doi:10.1039/c4sm02571g

Cited by 17 publications

(22 citation statements)

References 54 publications

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“…Noguchi et al likewise employed a binding reaction model based on probability to study the polymerization of hydrophilic blocks on the oil droplet surface. 49 Shape deformation from an oil droplet into a toroidal vesicle occurs induced by chemical reaction. Due to its success in studying polymer systems combining chemical reaction and self-assembly, this developed DPD method can be used to study the behavior of the PISA.…”

Section: Introductionmentioning

confidence: 99%

An insight into polymerization-induced self-assembly by dissipative particle dynamics simulation

Huang

Wang

et al. 2016

Soft Matter

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Polymerization-induced self-assembly is a one-pot route to produce concentrated dispersions of block copolymer nano-objects. Herein, dissipative particle dynamics simulations with a reaction model were employed to investigate the behaviors of polymerization-induced self-assembly. The polymerization kinetics in the polymerization-induced self-assembly were analyzed by comparing with solution polymerization. It was found that the polymerization rate enhances in the initial stage and decreases in the later stage. In addition, the effects of polymerization rate, length of macromolecular initiators, and concentration on the aggregate morphologies and formation pathway were studied. The polymerization rate and the length of the macromolecular initiators are found to have a marked influence on the pathway of the aggregate formations and the final structures. Morphology diagrams were mapped correspondingly. A comparison between simulation results and experimental findings is also made and an agreement is shown. This work can enrich our knowledge about polymerization-induced self-assembly.

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Section: Introductionmentioning

confidence: 99%

An insight into polymerization-induced self-assembly by dissipative particle dynamics simulation

Huang

Wang

et al. 2016

Soft Matter

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“…For example, under a large positive surface tension γ, a membrane pore can expand until the pore radius reaches the stable value R pore = γ/Γ [54,63]. A vesicle can spontaneously transform into a disk-shaped flat membrane when Γ < (2κ+κ)/R ves [64][65][66]. Here, we use sufficiently large Γ to prevent membrane rupture in the absence of rods.…”

Section: Vesicle Rupturementioning

confidence: 99%

Shape deformation of lipid membranes by banana-shaped protein rods: Comparison with isotropic inclusions and membrane rupture

Noguchi

2016

Phys. Rev. E

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The assembly of curved protein rods on fluid membranes is studied using implicit-solvent meshless membrane simulations. As the rod curvature increases, the rods on a membrane tube assemble along the azimuthal direction first and subsequently along the longitudinal direction. Here, we show that both transition curvatures decrease with increasing rod stiffness. For comparison, curvature-inducing isotropic inclusions are also simulated. When the isotropic inclusions have the same bending rigidity as the other membrane regions, the inclusions are uniformly distributed on the membrane tubes and vesicles even for large spontaneous curvature of the inclusions. However, the isotropic inclusions with much larger bending rigidity induce shape deformation and are concentrated on the region of a preferred curvature. For high rod density, high rod stiffness, and/or low line tension of the membrane edge, the rod assembly induces vesicle rupture, resulting in the formation of a high-genus vesicle. A gradual change in the curvature suppresses this rupture. Hence, large stress, compared to the edge tension, induced by the rod assembly is the key factor determining rupture. For rod curvature with the opposite sign to the vesicle curvature, membrane rupture induces inversion of the membrane, leading to division into multiple vesicles as well as formation of a high-genus vesicle.

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“…r cut is the length scale of the molecule, r cut ∼ 1 nm, and τ = r cut m/k B T is estimated to be ∼1 ns at room temperature T ∼ 300 K. Dimensionless quantities are denoted by * , e.g., t * = t/τ . Several chemical reaction models combined with the DPD method have been proposed [17,[31][32][33]. In this work, we use the chemical reaction model, in which hydrolysis and condensation reactions of amphiphilic molecules are represented by a bond dissociation and bond binding as shown in Fig.…”

Section: A Model and Methodsmentioning

confidence: 99%

“…4(c)). This inhomogeneous nature is related to the orientational order of the bilayer membranes [17]. The orientational order of amphiphilic molecules is disturbed by the contacted EOs.…”

Section: A Bilayer Sheet Protrusion From Flat Membranementioning

confidence: 99%

Bilayer sheet protrusions and budding from bilayer membranes induced by hydrolysis and condensation reactions

Nakagawa

Noguchi

2018

Soft Matter

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Shape transformations of flat bilayer membranes and vesicles induced by hydrolysis and condensation reactions of amphiphilic molecules are studied using coarse-grained molecular dynamics simulations. The hydrolysis and condensation reactions result in the formation and dissociation of amphiphilic molecules, respectively. Asymmetric reactions between the inner and outer leaflets of a vesicle can transport amphiphilic molecules between the leaflets. It is found that the resulting area difference between the two leaflets induces bilayer sheet protrusion (BP) and budding at low reduced volumes of the vesicles, whereas BP only occurs at high reduced volumes. The probabilities of these two types of transformations depend on the shear viscosity of the surrounding fluids compared to the membrane as well as the reaction rates. A higher surrounding fluid viscosity leads to more BP formation. The inhomogeneous spatial distribution of the hydrophobic reaction products forms the nuclei of BP formation, and faster diffusion of the products enhances BP formation. Our results suggest that adjustment of the viscosity is important to control membrane shape transformations in experiments.

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Morphological changes of amphiphilic molecular assemblies induced by chemical reactions

Cited by 17 publications

References 54 publications

An insight into polymerization-induced self-assembly by dissipative particle dynamics simulation

An insight into polymerization-induced self-assembly by dissipative particle dynamics simulation

Shape deformation of lipid membranes by banana-shaped protein rods: Comparison with isotropic inclusions and membrane rupture

Bilayer sheet protrusions and budding from bilayer membranes induced by hydrolysis and condensation reactions

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