Kazushi Fujimoto

Enhancing the Glass Transition Temperature of PMMA Particles via Internal Polymer–Salt Hybrid Interfaces

Nozomu Suzuki, Hinano Morimoto, Kenta Funabiki, Hayate Ikeda et autres

Poly(methyl methacrylate) (PMMA) particles are widely used due to their excellent dispersibility, surface tunability, and suitability for forming monodisperse polymer particles. However, the relatively low glass transition temperature of PMMA (typically around 114 °C) restricts its thermal applicability. In this work, we …

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Interfacial interpenetration underlies cooperative deformation and toughness in polymer nanoparticle assemblies

Haruka Minato, Yuichiro Nishizawa, Yuma Sasaki, Yuji Sato et autres

Polymer materials containing numerous interfaces are often assumed to exhibit limited mechanical robustness. Here, we demonstrate that polymer nanoparticle assemblies can achieve exceptionally high toughness, with fracture strains above 1400%, tensile strengths up to 21.5 MPa, and fracture energies exceeding 80 MJ …

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An analysis method of local entropy changes from atomic fluctuations

Takafumi Ishii, Takashi Kojima, Yusuke Yasuda, Kazushi Fujimoto

A macroscopic variable, entropy, stands as a key representation that reveals the relationship between internal structure and material properties of elastomer equipped with entropic elasticity. The entropy of network strand in cross-linked polymer structure is a critical factor for elucidating rubber elasticity. …

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Computational Insights into PEMFC Durability: Degradation Mechanisms, Interfacial Chemistry, and the Emerging Role of Machine Learning Potentials

Jack Jon Hinsch, Kazushi Fujimoto

Proton exchange membrane fuel cells (PEMFCs) are a promising clean energy technology, offering high efficiency and near-zero operational emissions for stationery and automotive applications. However, their widespread adoption remains limited by insufficient durability, driven by the degradation of the catalyst layer and …

Prediction and elucidation of cellulose solubility in ionic liquids under high pressure using all-atom molecular dynamics simulations

Kodai Kikuchi, Kazushi Fujimoto, Kazuyoshi Kaneko, Akio Shimizu et autres

anions. This molecular-level insight demonstrated that pressure enhances cellulose solubility through both volumetric compression and active conformational mechanisms, thereby providing guidance for the design of high-pressure cellulose dissolution processes.

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A Molecular Helmet: Hierarchical Shielding Confers Super-Resilience on a Bacterial Adhesin

Jun Sasahara, Kazushi Fujimoto, Shogo Yoshimoto, Atsuo Suzuki et autres

How proteins achieve mechanical resilience far exceeding that of canonical structural motifs remains a fundamental question in chemistry and materials science. Here, we report an unprecedented force-shielding mechanism in a bacterial adhesin forming homotrimeric fibers, which withstands unfolding forces exceeding 600 pN—more …

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Hierarchical dynamics of hydronium ions in polymer electrolyte membranes revealed by all-atom molecular dynamics simulations

Yusuke Yasuda, Tetsuro Nagai, Kazushi Fujimoto

Understanding the transport dynamics of hydronium ions (H3O+) in polymer electrolyte membranes is critical for improving the performance of polymer electrolyte fuel cells. In this study, we performed all-atom molecular dynamics simulations of hydrated Nafion to investigate the relationship between the H3O+ …

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Locally Ordered Junctions Govern Diffusion in Triglycerides: Insights from Molecular Dynamics

Y Kitamura, Yusuke Yasuda, Junya Metoki, Shogo Tsujino et autres

Triglycerides (TGs) exhibit diverse flow behaviours that are essential for applications ranging from food and pharmaceuticals to renewable fuels and advanced lubricants. Despite sharing nearly identical atomic compositions and similar bulk thermodynamic properties, different TGs display markedly different viscosities, and the microscopic …

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Composition-Dependent Structure and Dynamics ofLithium-Sulfur Battery Electrolytes Revealed byMolecular Dynamics Simulations

Yuki Ito, Yusuke Yasuda, Yukako Konishi, T Shiba et autres

Molecular dynamics simulations were employed to investigate the structure and dynamics of [LiTFSA]:[FEC]:[HFE] (TFSA, bis(trifluoromethanesulfonyl)amide; FEC, fluoroethylene carbonate; HFE, 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether), which acts as an optimal electrolyte for lithium-sulfur batteries, but it exhibits high performance (ratio of 1:6:3) or low-performance (ratio of …

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Controlled Disassembly of Poly(methyl acrylate) Microparticle-Based Polymers using Ethanol–Water Mixtures

Takuma Kureha, Yuma Sasaki, Yu Shinozaki, Yutaka Wakayama et autres

Understanding and controlling the degradation conditions of polymers is essential to achieve an environmentally friendly recycling of polymeric materials without deterioration. In this study, we investigated the disassembly of microparticle-based polymer films into the individual microconstituents under mild conditions such as low …

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Prediction and elucidation of cellulose dissolution rate in ionic liquids under high pressure using all-atom molecular dynamics simulations

Kodai Kikuchi, Kazushi Fujimoto, Akio Shimizu, Kazuyoshi Kaneko et autres

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Coarse-grained molecular dynamics simulations and structural analysis of end-linked polymer networks under different cross-linking protocols

Yuta Akagi, Kazushi Fujimoto, Yusuke Yasuda

Abstract Crosslinked rubbers and gels derive their softness and toughness from a three-dimensional network of junction points connected by polymer strands. Classical affine and phantom network models qualitatively relate the network architecture to the shear modulus but fail to predict absolute values …

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