Reprogrammable M Xiaoyang Zheng a, Ikumu a Center for Basic Research on Materials, National Institute for Materials Science (NIMS) b Research Center for Functional Materials, National Institute for Materials Science (NIMS) -dependent properties. They often Mechanical metamaterials are artificial structures with structureharness zero-energy deformation modes, e.g., a single shape change that limits their applications, resulting in the need for changeable mechanical responses. We address this limitation by using a light-responsive shape-memory polydimethylsiloxane (SM-PDMS) to introduce reprogrammability into flexible mechanical metamaterials. The SM-PDMS is a rubber-like functional material with shape-memory and photothermal effects. In this study, we propose three different reprogrammable SM-PDMS metamaterials with different mechanical responses, namely, auxetic, chiral, and buckling-induced. Here, a buckling-induced SM-PDMS was harnessed to make a soft actuator with a reprogrammable preferred locomotion direction. Despite focusing on reprogramming flexible metamaterials using the light-induced SM effect, our strategy can be extended to other structures and smart materials. Also, our strategy paves the way to change the mechanical responses for similar architectures. Furthermore, our designed flexible metamaterials have the potential for different applications, such as soft robots, actuation, adaptive safety, and sports equipment. Ref: Zheng X, Uto K, Hu metamaterials. Applied Materials Today. 2022 Dec 1;29:101662. Probing Chemical Reaction Dynamics through Excited-state Time-dependent GW Simulations Aaditya Manjanath1, Ryoji Sahara1, Kaoru Ohno2 and Yoshiyuki Kawazoe3 1 Research Center for Structural Materials, National Institute for Materials Science (NIMS) 2 Department of Physics, Yokohama National University 3New Industry Creation Hatchery Center, Tohoku University Time-dependent density functional theory molecular dynamics has been the usual workhorse to probe the dynamics of such chemical reactions at a reasonable computational cost. However, the applicability of the adiabatic local density approximation exchange-correlation kernel to excited states is questionable as each one-electron level does not reflect the correct total energy of the corresponding Born-Oppenheimer surface. We emphasize that extended quasiparticle theory completely solves this problem and, contrary to conventional wisdom, guarantees applicability of the GW approximation to any excited eigenstate as the initial reference state. As it is a computationally formidable theory, its time-dependent (TD) extension, TDGW, has never been attempted before to obtain accurate dynamics. We have implemented an efficient algorithm of the same, in our home-grown code, Tohoku mixed basis orbitals (TOMBO) ab initio program and performed the TDGW simulation of a bond dissociation process in a simple system, the Methane (CH4) molecule. I will demonstrate how TDGW accurately captures the bond dissociation dynamics in a reasonable walltime of the simulation. echanical Metamaterials Watanabe a and Koichiro Uto b WH, Chen TT, Naito M, Poster Presentation ｜NIMS Award Symposium 2023Watanabe I. Reprogrammable flexible mechanical P4 ｜ ModelingPP44--0099 PP44--1100 73
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