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Journal of the Imaging Society of Japan最新文献

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Supercomputer Aided Analysis of Polymer Nano-composites by X-ray Scattering Analysis and Large-scale Coarse-grained MD Simulations 聚合物纳米复合材料的x射线散射分析和大尺度粗粒度MD模拟的超级计算机辅助分析
Journal of the Imaging Society of Japan Pub Date : 2015-12-10 DOI: 10.11370/ISJ.54.570
K. Hagita
{"title":"Supercomputer Aided Analysis of Polymer Nano-composites by X-ray Scattering Analysis and Large-scale Coarse-grained MD Simulations","authors":"K. Hagita","doi":"10.11370/ISJ.54.570","DOIUrl":"https://doi.org/10.11370/ISJ.54.570","url":null,"abstract":"We demonstrated supercomputer-aided analysis of polymer nanocomposites, which are polymer networks filled with nanoparticles, by X-ray scattering analysis and coarse-grained molecular dynamics(cgMD) simulations. We performed large-scale cgMD simulations with about 10 M particles and 10 M bonds for three different morphologies of 512 nanoparticles in order to show that the behaviors of stress-strain relations largely depend on the morphologies of the nanoparticles. In addition, we presented a reverse Monte Carlo modelling method for ultra-small-angle X-ray scattering(USAXS)data of nanoparticles. For reported USAXS experimental data for the nanoparticles in “modified” or “non-modified” polymers at BL19B2 of SPring-8, we estimated 3d configurations of 4 M nanoparticles. We found that a difference in degrees of nanoparticle aggregations can be seen.","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125805073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Advanced Simulation of Organic Light Emitting Devices 有机发光器件的高级模拟
Journal of the Imaging Society of Japan Pub Date : 2015-12-10 DOI: 10.11370/ISJ.54.606
Debin Li, Katsuya Shirai, M. Fujinaga, Y. Furui
{"title":"Advanced Simulation of Organic Light Emitting Devices","authors":"Debin Li, Katsuya Shirai, M. Fujinaga, Y. Furui","doi":"10.11370/ISJ.54.606","DOIUrl":"https://doi.org/10.11370/ISJ.54.606","url":null,"abstract":"","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"85 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129268192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fragment Molecular Orbital Simulations of Organic Charge Transport Materials : A Feasibility Study 有机电荷输运材料的片段分子轨道模拟:可行性研究
Journal of the Imaging Society of Japan Pub Date : 2015-12-10 DOI: 10.11370/ISJ.54.554
I. Fujino, D. Fedorov, K. Kitaura, H. Hirose, Nobuyuki Nakayama
{"title":"Fragment Molecular Orbital Simulations of Organic Charge Transport Materials : A Feasibility Study","authors":"I. Fujino, D. Fedorov, K. Kitaura, H. Hirose, Nobuyuki Nakayama","doi":"10.11370/ISJ.54.554","DOIUrl":"https://doi.org/10.11370/ISJ.54.554","url":null,"abstract":"When we analyze electronic properties of charge transport materials by quantum chemical simulation, computational cost is high for large molecular systems. A fast quantum chemical simulation method, called fragment molecular orbital(FMO)method, has been applied intensively to biological macromolecules. In order to apply FMO materials, one has to test various fragmentations(division of the molecular system into fragments)and find the best scheme. For biochemical systems, such tests have been previously conducted and in this work, an appropriate fragmentation is reported for charge transport materials. Therefore, we examined the computational efficiency and accuracy of FMO for two types of charge transport materials, in which fragments are standalone molecules and in which fragments are connected by covalent bonds, and verified that our fragment models are adequate for practical use.","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128029729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Multiscale Simulation Technology and Software for Soft Matter 软物质多尺度模拟技术与软件
Journal of the Imaging Society of Japan Pub Date : 2015-12-10 DOI: 10.11370/ISJ.54.578
Hideyo Yoshida, Hiroya Nitta, K. Chaki, Kosuke Ohata, T. Ozawa
{"title":"Multiscale Simulation Technology and Software for Soft Matter","authors":"Hideyo Yoshida, Hiroya Nitta, K. Chaki, Kosuke Ohata, T. Ozawa","doi":"10.11370/ISJ.54.578","DOIUrl":"https://doi.org/10.11370/ISJ.54.578","url":null,"abstract":"Soft matter, such as resins and rubber materials, has a multiscale structure. Computer simulation is an effective tool for understanding the mechanism of how the physical properties are exhibited. However, it is necessary to properly use the methods for each scale, from the atomistic to the micrometer scale. The integrated simulation system for soft matter, “J-OCTA” includes several modeling tools and simulation engines to conduct multi scale simulation. Simulation technologies for soft matter are introduced here through the functions of J-OCTA and some case studies, such as glass transition temperature of resins, micro structure and mechanical properties of filler dispersed resins or rubbers, rheological properties of entangled polymers, and morphology and wetting property of droplet on a wall.","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"201 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134184443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical Analysis of Bulk Structure and Carrier Generation for Organic Thin-Film Solar Cells by Method of Combining MD Simulations and QM Calculations MD模拟与QM计算相结合的有机薄膜太阳能电池体结构与载流子生成理论分析
Journal of the Imaging Society of Japan Pub Date : 2015-12-10 DOI: 10.11370/ISJ.54.611
Toru Yamaguchi, T. Fujiwara, K. Narushima, K. Hori
{"title":"Theoretical Analysis of Bulk Structure and Carrier Generation for Organic Thin-Film Solar Cells by Method of Combining MD Simulations and QM Calculations","authors":"Toru Yamaguchi, T. Fujiwara, K. Narushima, K. Hori","doi":"10.11370/ISJ.54.611","DOIUrl":"https://doi.org/10.11370/ISJ.54.611","url":null,"abstract":"","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129079084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electronic Structure Theories for the Design of Functional Materials and Related Quantum Chemistry Program Codes 功能材料设计的电子结构理论及相关量子化学程序代码
Journal of the Imaging Society of Japan Pub Date : 2015-12-10 DOI: 10.11370/ISJ.54.587
S. Koseki
{"title":"Electronic Structure Theories for the Design of Functional Materials and Related Quantum Chemistry Program Codes","authors":"S. Koseki","doi":"10.11370/ISJ.54.587","DOIUrl":"https://doi.org/10.11370/ISJ.54.587","url":null,"abstract":"","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"54 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116336999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Atomic-scale Simulation for the Analysis, Optimization and Accelerated Development of Organic Optoelectronic Materials 原子尺度模拟用于有机光电材料的分析、优化和加速开发
Journal of the Imaging Society of Japan Pub Date : 2015-12-10 DOI: 10.11370/ISJ.54.561
M. Halls, Daisuke Yoshidome, T. Mustard, A. Goldberg, H. Kwak, J. Gavartin
{"title":"Atomic-scale Simulation for the Analysis, Optimization and Accelerated Development of Organic Optoelectronic Materials","authors":"M. Halls, Daisuke Yoshidome, T. Mustard, A. Goldberg, H. Kwak, J. Gavartin","doi":"10.11370/ISJ.54.561","DOIUrl":"https://doi.org/10.11370/ISJ.54.561","url":null,"abstract":"","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"17 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122861562","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Study on Effectiveness of Molecular Dynamics Simulation by Coarse-grained Model for Enlargement in Scale 大尺度下粗粒度模型分子动力学模拟的有效性研究
Journal of the Imaging Society of Japan Pub Date : 2015-12-10 DOI: 10.11370/ISJ.54.533
T. Seko, I. Fujino, Nobuyuki Nakayama
{"title":"Study on Effectiveness of Molecular Dynamics Simulation by Coarse-grained Model for Enlargement in Scale","authors":"T. Seko, I. Fujino, Nobuyuki Nakayama","doi":"10.11370/ISJ.54.533","DOIUrl":"https://doi.org/10.11370/ISJ.54.533","url":null,"abstract":"","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"54 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129153343","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rewritable Paper Utilizing Kapok Fibers Containing Thermo-sensitive Inks 含热敏油墨的木棉纤维可重写纸
Journal of the Imaging Society of Japan Pub Date : 2015-10-10 DOI: 10.11370/ISJ.54.421
Kenta Noda, A. Kuroda, S. Maeda
{"title":"Rewritable Paper Utilizing Kapok Fibers Containing Thermo-sensitive Inks","authors":"Kenta Noda, A. Kuroda, S. Maeda","doi":"10.11370/ISJ.54.421","DOIUrl":"https://doi.org/10.11370/ISJ.54.421","url":null,"abstract":"","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"266 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133780258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
VOC in Printers and its Elimination by Means of Thermally Activated Oxide Semiconductors (TASC) 热活化氧化物半导体(TASC)消除打印机中VOC的研究
Journal of the Imaging Society of Japan Pub Date : 2014-02-10 DOI: 10.11370/ISJ.53.28
Tsukada Yuichiro, Suzuki Yusuke, H. Takahashi, J. Mizuguchi
{"title":"VOC in Printers and its Elimination by Means of Thermally Activated Oxide Semiconductors (TASC)","authors":"Tsukada Yuichiro, Suzuki Yusuke, H. Takahashi, J. Mizuguchi","doi":"10.11370/ISJ.53.28","DOIUrl":"https://doi.org/10.11370/ISJ.53.28","url":null,"abstract":"VOCs（volatile organic compounds）arising from fusers in printers, solvent inks in inkjet printers, or wet POD systems cause environmental problems at present. Therefore, e ffi cient elimination technologies are in high demand. In this paper, we will present our novel VOC elimination system based upon thermally activated semiconductors（TASC) characterized by compact, lightweight, and low costs. Because of these appealing features, this system can easily be integrated into o ffi ce printers or wet POD systems. The TASC technology dates back to our accidental finding that the semiconductor exhibits significant oxidative e ff ects when heated at 350-500℃ ; whereas quite inactive at room temperature. The present phenomenon has been applied to the complete decomposition of VOCs. The destruction mechanism is composed of the following three steps : 1. oxidation, i.e. creation of radicals, 2. radical splitting, i. e. fragmentation of the giant molecule, and 3. reaction with oxygen, i. e. complete combustion into H 2 O and CO 2 .","PeriodicalId":167607,"journal":{"name":"Journal of the Imaging Society of Japan","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2014-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131741682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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