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Composition-agnostic prediction of self-assembly in multicomponent amphiphile mixtures from molecular structure
Yuuki Ishiwatari, Takahiro Yokoyama, Tomoya Kojima +2
Predicting self-assembly in multi-component amphiphilic systems is challenging due to the complexity of intercomponent interactions and the combinatorial growth of possible formula…
Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation
Takumi Kojima, Ikki Yasuda, Takumi Sato +2
The ice-rubber interface is critical in applications such as tires and shoe outsoles, yet its molecular tribology remains unclear. Using all-atom molecular dynamics simulations, we…
Molecular Dynamics Investigation of Static and Dynamic Interfacial Properties in Ice-Polymer Premelting Layers
Takumi Sato, Ikki Yasuda, Noriyoshi Arai +1
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molec…
Machine learning-enabled exploration of mesoscale architectures in amphiphilic-molecule self-assembly
Takeo Sudo, Satoki Ishiai, Yuuki Ishiwatari +3
Amphiphilic molecules spontaneously form self-assembled structures of various shapes depending on their molecular structures, the temperature, and other physical conditions. The fu…