Welcome to NIMS GREEN IFCS group homepage
(For Japanese version, please click on the national flag of Japan above.)
Interface Computational Science (IFCS) group in
Center for Green Research on Energy and Environmental Materials (GREEN) was originally established in October 2007.
The main targets of the IFCS group are science and technology related to energy and environmental issues, through novel theoretical, computational and data-science techniques associated with first-principles calculations.
We are enjoying many discussions about novel theories/computational methods as well as update experimental findings in physics, chemistry and materials science. In particular, we focus on quantitative simulations of phenomena at solid-liquid and solid-solid interfaces on the atomic and electronic scales, and mainly deal with transition metal oxide and semiconductor electrodes as well as water and organic solvents.
As interface simulation is a cutting-edge research in the world at present, we have many high-quality guests working on similar projects and discuss the update theories, methods as well as interfacial phenomena.
The group is seeking contributions to both theoretical/computational sciences and practical physics, chemistry and nano-science. In this respect, we are interested in understanding realistic systems/phenomena, and pleased to discuss with experimentalists, intensively. From application point of view, we're working on issues in catalysis & photocatalysis, dye-sensitized solar cell, secondary battery, and have collaborations with experimentalists. Of course, we're very happy to have discussions of theory and computational techniques as expert computational scientists.
- Symposium EN01 "Solid-Solid Interfaces in Batteries, Energy Storage and Conversion—Diagnostic and Modeling” in 2018 MRS SPRING MEETING & EXHIBIT (2-6 April 2018, Phoenix), which Dr. Yoshitaka Tateyama GL co-organised with Dr. Kevin Leung, Prof. Yue Qi & Prof. Bruce Dunn, was successfully finished. Thank you very much for your cooperation!
- Prize: Dr. Yoshitaka Tateyama GL won the “Best Use of HPC in Manufacturing” of HPCwire 2017 Readers Choice Awards together with RIKEN AICS (Prof. Kimihiko Hirao) for their achievement of "clarify long-standing issues and advance development of next-generation batteries”.
- CPMD2017 Workshop (18-20 October 2017, Tsukuba), which Dr. Yoshitaka Tateyama GL co-chaired with Prof. Atsushi Oshiyama, was successfully finished (CPMD2017 Workshop webpage) Thank you very much for your cooperation!
- Symposia in The PASC17 Conference (26-28 June 2017, Lugano), which Dr. Yoshitaka Tateyama GL organised, was successfully finished. Your cooperation is highly appreciated.
- Prize: Dr. Yoshitaka Tateyama GL and Dr. Keitaro Sodeyama won the 7th German Innovation Award “Gottfried Wagener Prize 2015” for their achievement "Theoretical Elucidation of Reaction Mechanism on Electrolyte Interface in Lithium-Ion Battery with Highly-Efficient Use of Supercomputers”.
Recent results: (Please visit “output" page as well.)
- Elucidation: First DFT study on Na-excess system with 4d transition metal oxides suggested a way for higher energy density batteries.
- M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama, J. Mater. Chem. A 6, 3747-3753 (2018). DOI: https://dx.doi.org/10.1039/C7TA10826E
- Contribution; development of new type of battery electrolytes "Fire-extinguisher"
- Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Eriko Watanabe, Koji Takada, Yoshitaka Tateyama, Atsuo Yamada, Nat. Energy (2017). DOI: http://dx.doi.org/10.1038/s41560-017-0033-8
- Elucidation: Cation-exchange effect on the interfacial resistance of all-solid-state battery.
- J. Haruyama, K. Sodeyama, Y. Tateyama, ACS Appl. Mater. Interfaces 9, 286-292 (2017). DOI: http://dx.doi.org/10.1021/acsami.6b08435
- Contribution; development of new type of battery electrolyte involving "hydrate melt"
- Yuki Yamada, Kenji Usui, Keitaro Sodeyama, Seongjae Ko, Yoshitaka Tateyama, Atsuo Yamada, Nat. Energy 1, 16129 (2016). DOI: http://dx.doi.org/10.1038/NENERGY.2016.129
- Proposal: Water dissociation dynamics on CeO2/Pt nanoparticle/water interface.
- M. F. Camellone, F. N. Ribeiro, L. Szabova, Y. Tateyama, S. Fabris, J. Am. Chem. Soc. 138, 11560-11567 (2016). DOI: http://dx.doi.org/10.1021/jacs.6b03446
- Contribution: development of super concentrated electrolyte for a high-voltage LIB.
- Yuki Yamada, Ching Hua Chiang, Keitaro Sodeyama, Jianhui Wang, Yoshitaka Tateyama, Atsuo Yamada, Nat. Commun. 7, 12032 (2016). DOI: http://dx.doi.org/10.1038/ncomms12032
- Proposal: cation diffusion is responsible for degradation and I-V curve hysteresis of Perovskite Solar Cell (PSC) materials, and suggested how to remedy.
- J. Haruyama, K. Sodeyama, L. Han, & Y. Tateyama, J. Am. Chem. Soc. 137, 10048-10051 (2015)DOI: http://dx.doi.org/10.1021/jacs.5b03615
NOTICE: Current status of NIMS, Tsukuba
The radiation dose level in Tsukuba is stable around the values low enough. So please do not worry about visiting us. For your references, some monitoring sites in Tsukuba are linked below.
NIMS monitoring site & AIST monitoring site
NOTE: A normal level is 0.04 microSv/h in Tsukuba, while chest X-ray costs 50 microSv, and 200 microSv does the return trip between Tokyo and New York.