Yutaka Oya

Deformation of the equilibrium shape of a vesicle induced by enclosed flexible polymers

Using field theoretic approach, we study equilibrium shape deformation of a vesicle induced by the presence of enclosed flexible polymers, which is a simple model of drug delivery system or endocytosis. To evaluate the total free energy of this system, it is necessary to calculate the bending elastic energy of the membrane, the conformation entropy of the polymers and their interactions. For this purpose, we combine phase field theory for the membrane and self-consistent field theory for the polymers. Simulations on this coupled model system for axiosymmetric shapes show a shape deformation of the vesicle induced by introducing polymers into it. We examined the dependence of the stability of the vesicle shape on the chain length of the polymers and the packing ratio of the vesicle. We present a simple model calculation that shows the relative stability of the prolate shape compared to the oblate shape.

Process design for heat fusion of thermoplastic composites using molecular dynamics and a response surface method

This study investigates efficient optimization of heat fusion conditions between thermoplastics using molecular dynamics (MD) and a response surface method. The heat fusion process between polypropylene and polyethylene and the uniaxial elongation for evaluation of the interfacial bonding strength were modeled using coarse-grained MD simulation. To determine the optimal conditions of heat fusion, experimental points were selected on the basis of a central composite design, and a second-order polynomial response surface was created by setting temperature, pressure, and polymerization degree as explanatory variables and the strength of fused interface as the response. The obtained optimal solution under constrained conditions yielded the highest strength when compared with other experimental points and random points.

Soft confinement for polymer solutions

As a model of soft confinement for polymers, we investigated equilibrium shapes of a flexible vesicle that contains a phase-separating polymer solution. To simulate such a system, we combined the phase field theory (PFT) for the vesicle and the self-consistent field theory (SCFT) for the polymer solution. We observed a transition from a symmetric prolate shape of the vesicle to an asymmetric pear shape induced by the domain structure of the enclosed polymer solution. Moreover, when a non-zero spontaneous curvature of the vesicle is introduced, a re-entrant transition between the prolate and the dumbbell shapes of the vesicle is observed. This re-entrant transition is explained by considering the competition between the loss of conformational entropy and that of translational entropy of polymer chains due to the confinement by the deformable vesicle. This finding is in accordance with the recent experimental result reported by Terasawa, et al.

Analysis of structure characteristics in laminated graphene oxide nanocomposites using molecular dynamics simulation

The characteristics of laminated graphene oxide (LGO) nanocomposite, which are expected to be used for highly functional composites, are known to be related to its microstructure. In this study, we investigate the influences of hydrogen-bonding and cross-linked network structures on the initial stiffness and yield stress, using molecular dynamics simulations. Our results show that each structure increases the mechanical properties, and the combination of these structures strengthens the properties. Moreover, we found that the physical origin of the enhancement is cross-linked networks that generate stretched polymers connecting graphene sheets. Our study concludes by suggesting an appropriate selection of materials for high-performance LGO nanocomposites.

Onsager’s variational principle for the dynamics of a vesicle in a Poiseuille flow

We propose a systematic formulation of the migration behaviors of a vesicle in a Poiseuille flow based on Onsagers variational principle, which can be used to determine the most stable steady state. Our model is described by a combination of the phase field theory for the vesicle and the hydrodynamics for the flow field. The dynamics is governed by the bending elastic energy and the dissipation functional, the latter being composed of viscous dissipation of the flow field, dissipation of the bending energy of the vesicle, and the friction between the vesicle and the flow field. We performed a series of simulations on 2-dimensional systems by changing the bending elasticity of the membrane and observed 3 types of steady states, i.e., those with slipper shape, bullet shape, and snaking motion, and a quasi-steady state with zig-zag motion. We show that the transitions among these steady states can be quantitatively explained by evaluating the dissipation functional, which is determined by the competition between the friction on the vesicle surface and the viscous dissipation in the bulk flow.

Field theoretical approach for a polymer-containing vesicle

We simulate the structure of a vesicle that encloses polymers as an example of endocytosis and exocytosis. Simulations are performed by coupling two types of continuum field methods, i.e. the phase field theory for vesicle shape and the self-consistent field theory for polymer conformation. Comparing free energies between prolate and oblate shapes of vesicles as the candidates of equilibrium shape of the vesicle that contains polymers, we show that prolate shape is more stable, where the dominant contribution is the conformation entropy of polymers. We extend the above static simulation to a dynamic one by introducing a flow field that is described by Navier–Stokes equation.

Field theoretical approach for bio-membrane coupled with flow field

Shape deformation of bio-membranes in flow field is well known phenomenon in biological systems, for example red blood cell in blood vessel. To simulate such deformation with use of field theoretical approach, we derived the dynamical equation of phase field for shape of membrane and coupled the equation with Navier-Stokes equation for flow field. In 2-dimensional simulations, we found that a bio-membrane in a Poiseuille flow takes a parachute shape similar to the red blood cells.