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RadonPy:automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics

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npj Computational Materials 2022年第1期8卷 2155-2169页

作者： Yoshihiro Hayashi junichiro shiomi Junko Morikawa Ryo Yoshida The Institute of Statistical Mathematics(ISM) Research Organization of Information and Systems10-3 Midori-choTachikawaTokyo190-8562Japan Department of Mechanical Engineering The University of Tokyo7-3-1 HongoBunkyoTokyo113-8656Japan Institute of Engineering Innovation The University of Tokyo2-11 YayoiBunkyo-kuTokyo113-0032Japan Department of Materials Science and Engineering School of Materials and Chemical TechnologyTokyo Institute of Technology2-12-1 OokayamaMeguro-kuTokyo152-8552Japan Research and Services Division of Materials Data and Integrated System(MaDIS) National Institute for Materials Science(NIMS)1-2-1 SengenTsukubaIbaraki305-0047Japan Department of Statistical Science School of Multidisciplinary ScienceThe Graduate University of Advanced Studies(SOKENDAI)10-3 Midori-choTachikawaTokyo190-8562Japan

The spread of data-driven materials research has increased the need for systematically designed materials property ***,the development of polymer databases has lagged far behind other material *** present RadonPy,an open-source library that can automate the complete process of all-atom classical molecular dynamics(MD)simulations applicable to a wide variety of polymeric ***,15 different properties were calculated for more than 1000 amorphous *** MD-calculated properties were systematically compared with experimental data to validate the calculation conditions;the bias and variance in the MD-calculated properties were successfully calibrated by a machine learning *** the high-throughput data production,we identified eight amorphous polymers with extremely high thermal conductivity(>0.4 W∙m^(–1)∙K^(–1))and their underlying *** to the advancement of materials informatics since the advent of computational property databases for inorganic crystals,database construction using RadonPy will promote the development of polymer informatics.

关键词： property calculation dynamics

Tunable Separation of Single-Walled Carbon Nanotubes by Dual-Surfactant Density Gradient Ultracentrifugation

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Nano Research 2011年第7期4卷 623-634页

作者： Pei Zhao Erik Einarsson Georgia Lagoudas junichiro shiomi Shohei Chiashi Shigeo Maruyama Department of Mechanical Engineering The University of Tokyo Tokyo 113-8656 Japan Global Center of Excellence for Mechanical Systems Innovation The University of Tokyo Tokyo 113-8656 Japan Department of Bioengineering Rice University Houston TX 77005 USA

We present a systematic study of the effects of surfactants in the separation of single-walled carbon nanotubes （SWNTs） by density gradient ultracentrifugation （DGU）. Through analysis of the buoyant densities, layer positions, and optical absorbance spectra of SWNT separations using the bile salt sodium deoxycholate （DOC） and the anionic salt sodium dodecyl sulfate （SDS）, we clarify the roles and interactions of these two surfactants in yielding different DGU outcomes. The separation mechanism described here can also help in designing new DGU experiments by qualitatively predicting outcomes of different starting recipes, improving the efficacy of DGU and simplifying post-DGU fractionation.

关键词： Single-walled carbon nanotubes density gradient ultracentrifugation sodium deoxycholate sodium dodecyl sulfate

Facile Fabrication of AII-SWNT Field-Effect Transistors

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Nano Research 2011年第6期4卷 580-588页

作者： Shinya Aikawa Rong Xiang Erik Einarsson Shohei Chiashi junichiro shiomi Eiichi Nishikawa Shigeo Maruyama Department of Mechanical Engineering The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo 113-8656 Japan Department of Electrical Engineering Tokyo University of Science 1-3 Kagurazaka Shinjuku-ku Tokyo 162-8601 Japan Global Center of Excellence for Mechanical Systems Innovation The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo l 13-8656 Japan

Field-effect transistors （FETs） have been fabricated using as-grown single-walled carbon nanotubes （SWNTs） for the channel as well as both source and drain electrodes. The underlying Si substrate was employed as the back-gate electrode. Fabrication consisted of patterned catalyst deposition by surface modification followed by dip-coating and synthesis of SWNTs by alcohol chemical vapor deposition （CVD）. The electrodes and channel were grown simultaneously in one CVD process. The resulting FETs exhibited excellent performance, with an I ON/I OFF ratio of 10^6 and a maximum ON-state current （/ON） exceeding 13 uA. The large I ON is attributed to SWNT bundles connecting the SWNT channel with the SWNT electrodes. Bundling creates a large contact area, which results in a small contact resistance despite the presence of Schottky barriers at metallic-semiconducting interfaces. The approach described here demonstrates a significant step toward the realization of metal-free electronics.

关键词： Single-walled carbon nanotube field-effect transistor patterned synthesis self-assembled monolayer Schottky barrier interfacial dipole

General deep learning framework for emissivity engineering

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Light(Science & Applications) 2023年第12期12卷 2755-2767页

作者： Shilv Yu Peng Zhou Wang Xi Zihe Chen Yuheng Deng Xiaobing Luo Wangnan Li junichiro shiomi Run Hu School of Energy and Power Engineering Huazhong University of Science and TechnologyWuhan 430074China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053 HubeiChina Hubei Longzhong Laboratory Wuhan University of Technology(Xiangyang Demonstration Zone)Xiangyang 441000 HubeiChina Department of Mechanical Engineering The University of Tokyo7-3-1 HongoBunkyo-kuTokyo 113-8654Japan

Wavelength-selective thermal emitters(WS-TEs)have been frequently designed to achieve desired target emissivity spectra,as a typical emissivity engineering,for broad applications such as thermal camouflage,radiative cooling,and gas sensing,***,previous designs require prior knowledge of materials or structures for different applications and the designed WS-TEs usually vary from applications to applications in terms of materials and structures,thus lacking of a general design framework for emissivity engineering across different ***,previous designs fail to tackle the simultaneous design of both materials and structures,as they either fix materials to design structures or fix structures to select suitable ***,we employ the deep Q-learning network algorithm,a reinforcement learning method based on deep learning framework,to design multilayer *** demonstrate the general validity,three WS-TEs are designed for various applications,including thermal camouflage,radiative cooling and gas sensing,which are then fabricated and *** merits of the deep Q-learning algorithm include that it can(1)offer a general design framework for WS-TEs beyond one-dimensional multilayer structures;(2)autonomously select suitable materials from a self-built material library and(3)autonomously optimize structural parameters for the target emissivity *** present framework is demonstrated to be feasible and efficient in designing WS-TEs across different applications,and the design parameters are highly scalable in materials,structures,dimensions,and the target functions,offering a general framework for emissivity engineering and paving the way for efficient design of nonlinear optimization problems beyond thermal metamaterials.

关键词： framework multilayer autonomous

Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm

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npj Computational Materials 2019年第1期5卷 569-579页

作者： Stephen Wu Yukiko Kondo Masa-aki Kakimoto Bin Yang Hironao Yamada Isao Kuwajima Guillaume Lambard Kenta Hongo Yibin Xu junichiro shiomi Christoph Schick Junko Morikawa Ryo Yoshida The Institute of Statistical Mathematics Research Organization of Information and SystemsTachikawaTokyo 190-8562Japan The Graduate University for Advanced Studies TachikawaTokyo 190-8562Japan Center for Materials research by Information Integration(CMI2) Research and Services Division of Materials Data and Integrated System(MaDIS)National Institute for Materials Science(NIMS)TsukubaIbaraki 305-0047Japan Institute of Physics and Competence Centre CALOR University of Rostock18059 RostockGermany Japan Advanced Institute of Science and Technology NomiIshikawa 923-1292Japan PRESTO JSTKawaguchiSaitama 332-0012Japan The University of Tokyo Bunkyo-kuTokyo 113-8656Japan Tokyo Tech World Research Hub Initiative(WRHI) Tokyo Institute of TechnologyTokyo 226-8503Japan Tokyo Institute of Technology Meguro-kuTokyo 152-8550Japan

The use of machine learning in computational molecular design has great potential to accelerate the discovery of innovative ***,its practical benefits still remain unproven in real-world applications,particularly in polymer *** demonstrate the successful discovery of new polymers with high thermal conductivity,inspired by machine-learning-assisted polymer *** discovery was made by the interplay between machine intelligence trained on a substantially limited amount of polymeric properties data,expertise from laboratory synthesis and advanced technologies for thermophysical property *** a molecular design algorithm trained to recognize quantitative structure—property relationships with respect to thermal conductivity and other targeted polymeric properties,we identified thousands of promising hypothetical *** these candidates,three were selected for monomer synthesis and polymerization because of their synthetic accessibility and their potential for ease of processing in further *** synthesized polymers reached thermal conductivities of 0.18–0.41 W/mK,which are comparable to those of state-of-the-art polymers in non-composite thermo-plastics.

关键词： conductivity thermal property

LiNbO_3 based optical devices for fiber communication

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The Journal of China Universities of Posts and Telecommunications 2009年第4期16卷 12-15页

作者： junichiro Ichikawa New Technology Research Laboratory Sumitomo Osaka Cement Co. Ltd. 585 Toyotomi-choFunabashi-shi

Lithium niobate （LiNbO3） is a useful photonic material for its electro-optic and nonlinear optical properties. In this paper, I will report developments of LiNbO3 based optical devices for fiber communication, inclu... 详细信息

关键词： LiNbo3 nonlinear optical property ARW-PPLN birefringent phase matching (BPM) quasi phase matching (QPM)

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Engagement of membrane immunoglobulin enhances Id3 promoter activity in WEHI-231 B lymphoma cells

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Acta Pharmacologica Sinica 2005年第4期26卷 486-491页

作者： Kikumi HATA junichiro MIZUGUCHI Department of Immunology and Intractable Disease Research Center Tokyo Medical University 6-1-1 Shinjuku Shinjuku-ku 160-8402 Tokyo Japan Department of Immunology and Intractable Disease Research Center Tokyo Medical University 6-1-1 Shinjuku Shinjuku-ku 160-8402 Tokyo Japan

Aim:We have recently shown that engagement of membrane immunoglobulin(mIg)induced upregulation of inhibitor of differentiation 3(Id3)mRNA,resultingin growth arrest at G1 phase in WEHI-231 *** the present study,we examinedwhether engagement of mIg will affect promoter activity of the Id3 gene in WEHI-231 ***:DNA fragments corresponding to the 5'-flanking region ofmid3 gene were amplified by polymerase chain reaction(PCR)using genomicDNA as the *** DNA fragments upstream of the transcription startsite(+1)of the mid3 gene were subcloned into the luciferase reporter vector *** recombinant constructs were transiently transfected into WEHI-231 cellsby an electroporation *** incubation for 24 h,WEHI-231 cells werestimulated with 10 mg/L anti-IgM or irradiated CD40L-expressing NIH3T3 cells orcontrol NIH3T3 cells for further 24 h,followed by assay for luciferase ***:The luciferase analysis demonstrated that basal promoter activity of theId3 gene was found in the region between-200 and +*** Id3 promoter activitywas increased 2-fold following stimulation with anti-IgM,but not CD40L,com-pared with medium ***:The mIg-mediated upregulation of Id3expression is controlled,at least in part,through transcriptional regulation,asassessed by luciferase assay.

关键词： B lymphoma cells inhibitor of differentiation CD40L anti-IgM transcriptional control

Influence of inhabitant background on the physical changes of Banjarese houses： A case study in Kuin Utara settlement, Banjarmasin, Indonesia

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Frontiers of Architectural Research 2016年第4期5卷 412-424页

作者： Meidwinna Vania Michiani junichiro Asano Department of Architecture and Civil Engineering Toyohashi University of TechnologyToyohashi-shi 441-8122 Japan

The disappearance of vernacutar buitdings is a common phenomenon worldwide and in Indonesia. The Banjarese house, a type of Indonesian vernacutar architecture, is a typicat riverside dwetling that shows the strong relationship between the river and the inhabitants. In view of the number of Banjarese houses facing degradation as a riverside type of vernacutar architecture, a study is necessary. The characteristics of the inhabitants must be considered when observing the condition of the remaining houses. Therefore, this study aims to investigate the influence of inhabitant background on the physicat changes of Banjarese houses for future revitatization. A research was conducted in the embryo of Banjarmasin atong the Kuin riverside setttement in Kuin Utara sub-district through a door-to-door survey with a questionnaire. The exploration indicates the following：（1） the original form of art remaining houses has been attered, （2） most of the inhabitants are ctassified as a tow-income society, （3） the different characteristics of the present inhabitants change the physicat condition of houses, （4） the retationship of the current house condition to the socio-cutture and economy of the inhabitants prays a prominent rote in revitatizing Banjarese houses as a vatuabte asset.

关键词： Banjarese house Vernacular house House physicalchanse Inhabitant character-istics Socio-culture andeconomy

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Physical upgrading plan for slum riverside settlement in traditional area:A case study in Kuin Utara,Banjarmasin,Indonesia

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Frontiers of Architectural Research 2019年第3期8卷 378-395页

作者： Meidwinna Vania Michiani junichiro Asano Department of Architecture and Civil Engineering Toyohashi University of TechnologyToyohashiAichi4418122Japan

This study aims to draw basic and global concepts for the physical improvement of slum riverside settlements as a fundamental step toward formalizing and securing ***,this work specifies attempts to arrange an upgrading plan derived from the basic strategy for our target location in the traditional settlement of Kuin Utara without failing to recognize its uniqueness and cultural *** paper discloses that the basic concept for physical upgrading in a slum settlement consists of three elements:(1)arranging street networks as fundamental systems that structure the settlement,(2)constructing public utility systems that are essential for livelihoods,and(3)providing common space and amenities as"external organs”that form identities and reveal the physical beauty of the *** proposed infrastructures shall be directed to protect the local cultures and sociocultural activities of the *** plan should also be adjusted with respect to the economic constraints in developing ***,the improvement strategy for poor housings shall not orientate to modernization merely for beautification without considering the basic aspect:maintaining the dweller’s livelihood.

关键词： Slum Riverside settlement improvement plan Physical upgrading

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