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Precise Orientational Control of Electroactive Units Using a Tripodal Triptycene Scaffold to Direct Noncovalent Pairing at the Single Molecular Level

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Precision Chemistry 2023年第6期1卷 388-394页

作者： Colin J.Martin Tomoya Fukui Ryosuke Takehara shintaro fujii Takanori Fukushima Laboratory for Chemistry and Life Science Institute of Innovative ResearchTokyo Institute of TechnologyYokohama 226-8503Japan Department of Chemistry School of ScienceTokyo Institute of TechnologyTokyo 152-8551Japan

A break junction technique has been established to explore conductive behavior at the single molecular level,and recent interest has shifted toward the evaluation of bimolecular systems interacting through noncovalent intermolecular *** requires precise control over the orientation of the two molecules so that they can adapt an appropriate face-to-face arrangement between two ***,we present an approach using a tripodal triptycene scaffold that allows for accurate positioning of electroactive subunits with an upright configuration on substrate *** incorporated electron-donating tetrathiafulvalene or electron-accepting anthraquinone into the molecular scaffold and confirmed that the resulting molecules retain the electronic properties particular to their attached ***-assembled monolayers(SAMs)of these molecules were prepared on Au(111)and characterized by XPS and *** break junction techniques were applied to the SAMs,revealing two electrical conduction regimes;one arises from single-molecules sandwiched between two electrodes,and the second from intermolecularly interacting homodimers that bridge between *** observation demonstrates the validity of the approach of using tripodal triptycene scaffolds to precisely direct electroactive subunits to undergo intermolecular *** believe that the present work will provide a new avenue for evaluating the heterodimers at the single molecular level.

关键词： STM break junction self-assembled monolayers supramolecular scaffold noncovalent interactions triptycene

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利用智能主体分析“时尚”的涌现(英文)

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大连理工大学学报（社会科学版） 2001年第4期22卷 1-8页

作者：藤井慎太郎王众托夏昊翔大连理工大学系统工程研究所辽宁大连116024

时尚作为一种社会现象 ,是由个别人物的倡导和示范 ,先在少数人中流行 ,然后迅速蔓延到社会。多数人出于新奇与从众心理而仿效。对于它的研究有助于人们把握这种社会现象的产生与蔓延过程 ,深入认识和控制它的发展。由于它的复杂多样性 ... 详细信息

时尚作为一种社会现象 ,是由个别人物的倡导和示范 ,先在少数人中流行 ,然后迅速蔓延到社会。多数人出于新奇与从众心理而仿效。对于它的研究有助于人们把握这种社会现象的产生与蔓延过程 ,深入认识和控制它的发展。由于它的复杂多样性 ,当前还缺乏对它的定量分析与研究。论文利用基于智能主体的仿真方法 ,分析了时尚的涌现过程。文中建立了两种模型 ,用于确定公众能否接受某种时尚的临界值。一种模型基于公众能获取全部信息 ,另一种则基于个人只能获取邻近信息。

关键词：时尚涌现建模互动基于智能主体仿真元胞自动机

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Molecular dynamics simulation of the A-DNA to B-DNA transition in aqueous RbCl solution

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Science China Chemistry 2013年第4期56卷 524-532页

作者： YU YangXin FUJIMOTO shintaro Laboratory of Chemical Engineering Thermodynamics Department of Chemical Engineering Tsinghua University

Unrestrained molecular dynamics （MD） simulations have been carded out to characterize the stability of DNA conformations and the dynamics of A-DNA^B-DNA conformational transitions in aqueous RbC1 solutions. The PARM99 force field in the AMBER8 package was used to investigate the effect of RbC1 concentration on the dynamics of the A^B conformational tran- sition in the DNA duplex d（CGCGAATTCGCG）2. Canonical A- and B-form DNA were assumed for the initial conformation and the final conformation had a length per complete turn that matched the canonical B-DNA. The DNA structure was moni- tored for 3.0 ns and the distances between the C5＇ atoms were obtained from the simulations. It was found that all of the double stranded DNA strands of A-DNA converged to the structure of B-form DNA within 1.0 ns during the unrestrained MD simula- tions. In addition, increasing the RbC1 concentration in aqueous solution hindered the A^B conformational transition and the transition in aqueous RbC1 solution was faster than that in aqueous NaC1 solution for the same electrolyte strength. The effects of the types and concentrations of counterions on the dynamics of the A^B conformational transition can be understood in terms of the variation in water activity and the number of accumulated counterions in the major grooves of A-DNA. The ru- bidium ion distributions around both fixed A-DNA and B-DNA were obtained using the restrained MD simulations to help ex- plain the effect of RbC1 concentration on the dynamics of the A^B conformational transition.

关键词： DNA conformational transition molecular dynamics aqueous RbCI solution

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Numerical simulation of dam break flow impact on vertical cylinder by cumulant lattice Boltzmann method

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Journal of Hydrodynamics 2021年第2期33卷 185-194页

作者： Seiya Watanabe shintaro Fujisaki Changhong Hu Research Institute for Applied Mechanics Kyushu UniversityFukuokaJapan School of Engineering Sciences Kyushu UniversityFukuokaJapan

The purpose of this study is to apply the cumulant lattice Boltzmann method(LBM)to simulate high Reynolds number free surface *** single-phase cumulant LBM is extended to solve the free surface flows by using the phase-field method as the interface capturing *** simulations are performed on an experimental problem of dam break flow impact on a vertical *** numerical aspects such as collision model,grid resolution,time step and interface mobility parameter are *** is found that the severe impact pressure oscillation in the simulation by the conventional SRT model,can be significantly suppressed by the cumulant *** agreement between the cumulant LBM numerical simulation and the experiment has been obtained on both the free surface profiles and the impact *** numerical results obtained by the present study demonstrate that the cumulant LBM can be a powerful numerical tool for simulations of violent free surface flow problems.

关键词： Lattice Boltzmann method(LBM) free surface flow wave impact pressure dam break flow cumulant model

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Simulation study on dynamics of A- to B-form transition in aqueous DNA solution:Effect of alkali metal counterions

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Science China Chemistry 2013年第12期56卷 1735-1742页

作者： YU YangXin FUJIMOTO shintaro Laboratory of Chemical Engineering Thermodynamics Department of Chemical EngineeringTsinghua University

DNA and its conformational transition can be used to design nanometer-scale structures, nano-tweezers and nanomechanical devices. Experiments and molecular simulations have been used to study the concentration effect on the A-DNA→B-DNA conformational transition, but a systematical investigation on counterion effect on the dynamics of this transition has not been reported up to now. In present work, restrained and unrestrained molecular dynamics （MD） simulations have been performed to characterize the stability of DNA conformations and the dynamics of A-DNA→B-DNA transitions in aqueous solutions with different alkali metal counterions. The DNA duplex d（CGCGAATTCGCG）2, coion Cl- and counterions Li＋, Na＋, K＋, Rb＋ and Cs~ as well as water molecule were considered using the PARM99 force field in the AMBER8 package. It was found that B-form DNA is more stable than A-form DNA in aqueous electrolyte solutions with different alkali metal counterions. In- creasing KCI concentration in solution hinders the A-DNA^B-DNA transition and the transition times for different alkali metal counterions conform to neither the simple sequence related to naked ion size nor to hydrated diameter, but an apparently abnormal sequence of K＋〈 Rb＋〈 Cs＋〈 Na＋〈 Li＋. This abnormal sequence can be well understood in terms of an electrostatic model based on the effective cation diameters and the modified mean-spherical approximation （MMSA）. The present results provide valuable information for the design of DNA-based nanomaterials and nanodevices.

关键词： A-DNA B-DNA conformational transition alkali metal ion molecular dynamics

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A two-stage process with temperature-shift for enhanced anthocyanin production in strawberry cell suspension cultures

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Science China Chemistry 1999年第4期42卷 345-350页

作者：张卫 shintaro Furusaki Chris Franco Department of Chemistry and Biotechnology Graduate School of Engineering The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo 113 Japan Biotechnology School of Medicine Flinders University of South Australia Bedford Park SA 5042 Australia

A two-stage process with temperature-shift has been developed to enhance the anthocyanin yield in suspension cultures of strawbeny cells. The effect of the temperature-shift interval and the shift-time point was investigated for the optimization of this strategy. In this process, strawbeny cells were grown at 30°C (the optimum temperature for cell gowth) for a certain period as the first stage, with the temperature shifted to a lower temperature for the second stage. In response to the temperature shift-down, anthocyanin synthesis was stimulated and a higher content could be achieved than that at both boundary temperatures but cell growth was suppressed. When the lower boundary temperature. was decreased, cell growth was lowered and a delayed, sustained maximum anthocyanin content was achieved. Anthocyanin synthesis was strongly influenced by the shift-time point but cell growth was not. Consequently, the maximum anthocyanin content of 2.7 mg.g-fresh cell-1 was obtained on day 9 by a temperature-shift from 309°C, after 3-d culture, to 15°C. The highest anthocyanin yield of 318 mg. L-1 on day 12 was achieved when the temperature was shifted from 30°C, after 5-d culture, to 20°C. For a global optimization of both the yield and productivity, the optimum anthocyanin yield and productivity of 272 mg.L-1 1 and 30.2 mg.L-1d1 on day 9 were achieved by a two-stage culture with a temperature-shift from 30°C after 3 d to 20°C.

关键词： strawberry cell suspension cultures anthocyanin temperature two-stage culture temperature-shift.

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Small-for-size syndrome in living donor liver transplantation

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Hepatobiliary & Pancreatic Diseases International 2012年第6期11卷 570-576页

作者： shintaro Yagi Shinji Uemoto Department of Hepatobiliary Pancreas and Transplant Surgery Kyoto University Graduate School of Medicine 54 Kawara-cho Shogoin Sakyo-ku Kyoto 606-8507 Japan

When the graft volume is too small to satisfy the recipient’s metabolic demand, the recipient may thus experience small-for-size syndrome (SFSS). Because the occurrence of SFSS is determined by not only the liver graft volume but also a combination of multiple negative factors, the definitions of small-for-size graft (SFSG) and SFSS are different in each institute and at each time. In the clinical setting, surgical inflow modulation and maximizing the graft outflow are keys to overcoming SFSS. Accordingly, relatively smaller-sized grafts can be used with surgical modification and pharmacological manipulation targeting portal circulation and liver graft quality. Therefore, the focus of the SFSG issue is now shifting from how to obtain a larger graft from the living donor to how to manage the use of a smaller graft to save the recipient, considering donor safety to be a priority.

关键词： living donor liver transplantation small-for-size syndrome

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Large deformation simulations of geomaterials using moving particle semi-implicit method

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Journal of Rock Mechanics and Geotechnical Engineering 2018年第6期10卷 1122-1132页

作者： shintaro Nohara Hiroshi Suenaga Kunihiko Nakamura Central Research Institute of Electric Power Industry ChibaJapan

Numerical simulation tools are required to describe large deformations of geomaterials for evaluating the risk of geo-disasters. This study focused on moving particle semi-implicit(MPS) method, which is a Lagrangian gridless particle method, and investigated its performance and stability to simulate large deformation of geomaterials. A calculation method was developed using geomaterials modeled as Bingham fluids to improve the original MPS method and enhance its stability. Two numerical tests showed that results from the improved MPS method was in good agreement with the theoretical ***, numerical simulations were calibrated by laboratory experiments. It showed that the simulation results matched well with the experimentally observed free-surface configurations for flowing sand. In addition, the model could generally predict the time-history of the impact force. The MPS method could be a useful tool to evaluate large deformation of geomaterials.

关键词： Particle method Moving particle semi-implicit(MPS) method Large deformation analysis Geomaterials Bingham model

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L3-Edge Jump and Shift on White-Line of Pd Interlayer for Trilaminar Neutron Production Target under H2^＋ Irradiation

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Journal of Chemistry and Chemical Engineering 2014年第9期8卷 870-875页

作者： shintaro Ishiyama Ryo fujii Masaru Nakamura Yoshio Imahori Quantum Beam Science Center JAEA (Japan Atomic Energy Agency) Ibaraki 319-1195 Japan Cancer Intelligence Care System Incorporated Tokyo 135-0063 Japan

Interlayer Pd for the Li/Pd/Cu neutron target for BNCT （boron neutron capture therapy） was characterized after 0.1-5 keV H2^＋ irradiation by XAFS （X-ray absorption fine structure） technique, and following conclusions were derived：（1） from the XAFS observation of white line of Pd, remarkable Pd L3 edge jump was found in 1.1-3 times higher than before irradiation in low irradiation fluence; （2） this fact indicates increase of hole density in Pd 4d-band, whereas, no change was observed for XASF spectra of Ag sample under the same irradiation conditions; （3） remarkable Pd L3 edge shift of 0.12-0.66 eV was also found with increase of H2＋ irradiation energy in low fluence, and drastically decreased after peak in high irradiation energy and fluence; （4） implanted protons deposited in Pd as negative under the balance of electron population enhanced by proton irradiation and charge transfer.

关键词： Boron neutron capture therapy lithium target palladium X-ray absorption fine structure H2^+.

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Subduction of the primordial crust into the deep mantle

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Geoscience Frontiers 2017年第2期8卷 347-354页

作者： Hiroki Ichikawa Steeve Gréaux shintaro Azum Geodynamics Research Center Ehime University Earth-Life Science Institute Tokyo Institute of Technology Department of Earth and Planetary Sciences Faculty of ScienceUniversity of Kyushu

The primordial crust on the Earth formed from the crystallization of the surface magma ocean during the ***,geological surveys have found no evidence of rocks dating back to more than 4 Ga on the Earth＇s surface,suggesting the Hadean crust was lost due to some *** investigated the subduction of one of the possible candidates for the primordial crust,anorthosite and KREEP crust similar to the Moon,which is also considered to have formed from the crystallization of the magma *** to the present Earth,the subduction of primordial crust by subduction erosion is expected to be an effective way of eliminating primordial crust from the *** this study,the subduction rate of the primordial crust via subduction channels is evaluated by numerical *** subduction channels are located between the subducting slab and the mantle wedge and are comprised of primordial crust materials supplied mainly by subduction *** have found that primordial anorthosite and KREEP crust of up to - 50 km thick at the Earth＇s surface was able to be conveyed to the deep mantle within 0.1-2 Gy by that mechanism.

关键词： Primordial crust Anorthosite KREEP Subduction erosion Subduction channel

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