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Makoto Yabe

Bio: Makoto Yabe is an academic researcher from Yokohama National University. The author has contributed to research in topics: Ultimate tensile strength & Distributed algorithm. The author has an hindex of 3, co-authored 5 publications receiving 19 citations.

Papers
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Journal ArticleDOI
01 Jan 2019
TL;DR: PolyParGen as discussed by the authors is a semi-automated force field generation tool for macromolecules with repeating structures, which can relatively easily and reliably simulate the molecular dynamics (MD) of complex macromoles.
Abstract: In the case that the parameters to describe the force field, such as bond angles and charges, cannot be added to the library of a molecular dynamics (MD) simulation, self-development of the force field should be considered by performing quantum mechanics calculations and/or utilizing an automatic parameter generation tool. However, these techniques are not suitable for macromolecules with a large number of atoms. Typically, the force field of an oligomer containing three unit structures (a unit at both ends and a repeating unit at the center) is calculated and converted to polymer form (both ends + central part × n). Considering this, we recently developed the program o2p, which is a semi-automated program designed to set up the force field for polymers with repeating structures. However, it is difficult to apply this method to macromolecules with complex repeating structures. Thus, in this project, we developed PolyParGen, a new open-source automatic force field generation program for Gromacs that can relatively easily and reliably simulate the MD of complex macromolecules. The proposed program (1) divides the structure of the polymer into substructures with a number of atoms within the limit of the handling size for the automatic parameter generation tool program; then, (2) acquire the parameters for each divided substructure, and finally, (3) combine the parameters of these substructures to obtain the parameters for the whole polymer. By automating these processes, it is possible to acquire a parameter of a polymer having complicated structures. This program was evaluated by simulating the polymers P3EHT and F-P3EHT in chloroform. In agreement with previous reports, fluorination was found to cause F-P3EHT to adopt an extended structure, thereby indicating the effectiveness of the proposed program.

25 citations

Journal ArticleDOI
TL;DR: In this paper, the authors evaluate the interface strength of carbon fiber reinforced plastic by using molecular simulation, which considers aspects such as chemical structure and chemical properties of the composite material and its interface strength.
Abstract: Evaluation of interface strength is important in composite material design such as carbon fiber reinforced plastic. Molecular simulation, which considers aspects such as chemical structure, can be ...

20 citations

Journal ArticleDOI
TL;DR: In this article, the tensile strength at a carbon fiber/epoxy resin interface using molecular dynamics simulations was investigated, and the simulated tension speed and strength were initiated by the authors.
Abstract: In this study, the authors investigate the tensile strength at a carbon fiber/epoxy resin interface using molecular dynamics (MD) simulations. The simulated tension speed and strength were initiall...

11 citations


Cited by
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TL;DR: In this article , the recent progress of carbon fiber reinforced polymer surface modification methods and their reinforcing effects on composites are mainly summarized, and some issues of CFRP are discussed and the future trends of interfacial reinforcement research are prospected.
Abstract: Carbon fiber reinforced polymer (CFRP) have excellent properties such as light weight, high strength, high modulus and high temperature resistance, and have wide application prospect in the fields of national defense, aerospace and high-end civilian products. Various methods have been exploited to modify the CF to increase the surface activity, roughness and wettability , so that the interfacial adhesion between fiber and matrix could be improved for better mechanical properties, which is helpful to meet the needs of more fields for high-performance CFRP. In this review, the recent progress of CF surface modification methods and their reinforcing effects on composites are mainly summarized. Finally, some issues of CFRP are discussed and the future trends of interfacial reinforcement research are prospected.

68 citations

Journal ArticleDOI
TL;DR: In this article, the authors employed molecular dynamics simulations to investigate the mechanical and vibrational properties of radially graded Cu-Ni FGM nanowires (NWs) and found that the distribution of Cu and Ni along the radial direction follows power-law, exponential and sigmoid functions for FGM NWs under consideration.
Abstract: Functionally graded material (FGM) is a class of advanced materials, consisting of two (or more) different constituents, that possesses a continuously varying composition profile. With the advancement of nanotechnology, applications of FGMs have shifted from their conventional usage towards sophisticated micro and nanoscale electronics and energy conversion devices. Therefore, the study of mechanical and vibrational properties of different FGM nanostructures is crucial in exploring their feasibility for different applications. In this study, for the first time, we employed molecular dynamics (MD) simulations to investigate the mechanical and vibrational properties of radially graded Cu–Ni FGM nanowires (NW). Distribution of Cu and Ni along the radial direction follows power-law, exponential and sigmoid functions for FGM NWs under consideration. Our results demonstrate that distribution function parameters play an important role in modulating the mechanical (elastic modulus and ultimate tensile strength) and vibrational (natural frequency and quality factor) properties of FGM NWs. The study also suggests that elastic moduli of FGM NWs can be predicted with relatively good accuracy using Tamura and Reuss micromechanical models, regardless of NW diameter. We found that Euler-Bernoulli beam theory under-predicts the natural frequencies of FGM NWs, whereas He-Lilley model closely approximates the MD results. Interestingly, FGM NWs are always found to exhibit beat vibration because of their asymmetrical cross sections. Finally, this is the first atomistic scale study of FGMs that directly compares MD simulations with continuum theories and micromechanical models to understand the underlying mechanisms that govern the mechanical and vibrational properties of FGM NWs in nanoscale.

32 citations

Journal ArticleDOI
TL;DR: In this paper, the authors evaluate the interface strength of carbon fiber reinforced plastic by using molecular simulation, which considers aspects such as chemical structure and chemical properties of the composite material and its interface strength.
Abstract: Evaluation of interface strength is important in composite material design such as carbon fiber reinforced plastic. Molecular simulation, which considers aspects such as chemical structure, can be ...

20 citations

Journal ArticleDOI
TL;DR: In this paper, the effect of the size of GO on the properties of carbon fiber reinforced polymers (CFRPs) was investigated and it was shown that nano-scale GO can significantly enhance the chemical bonding and mechanical interlocking of matrix-fiber interface.

18 citations

Journal ArticleDOI
TL;DR: In this paper, a review on the use of molecular dynamics to design complementary interfaces for the next generation of composites is presented. But the design of molecular interactions at the interface is exceedingly difficult to determine and design, and thus, the authors conclude this review with a section on using molecular dynamics for the design complementary interface for next generation composites.
Abstract: A key factor determining the performance of carbon fibre reinforced polymer (CFRP) composites is their fibre-to-matrix interactions, the interface and interphase, as these allow for the efficient transfer of stress from the relatively weak and ductile resin to the strong reinforcing fibres. The manipulation of the interface via modulation of surface chemistry has been been an active area of research with many apporaches being taken. In this work we cover efforts in this area from traditional manufacturing condition optimisations, plasma, wet chemical, and electrochemical approaches to induce favourable properties in composites. The design of molecular interactions at the interface are exceedingly difficult to determine and design, and thus, we finish this review with a section on the use of molecular dynamics to design complementary interfaces for the next generation of composites.

16 citations