Welcome to NIMS GREEN IFCS group homepage
Interface Computational Science (IFCS) group in
Center for Green Research on Energy and Environmental Materials (GREEN)
was established on the basis of the Nano-System Computational Science (NSCS) Group in International Center for Materials Nanoarchitectonics (WPI-MANA). It’s 9.5 years old after the group was first established.
The main targets of the IFCS group are science and technology related to energy/environmental issues, through novel theoretical and computational techniques based on 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 for 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.
NEWS: CPMD2017 will be held in Tsukuba in mid-October 2017.
Dr. Yoshitaka Tateyama is working on the organisation as a member of the local scientific organising committee.
NEWS: Post-doc & Research assistant positions open
NEWS: Recent results
- 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
- Award: Dr. Keitaro Sodeyama became a JST-PRESTO researcher in the research area "Advanced materials informatics through comprehensive integration among theoretical, experimental, computational and data-centric sciences” led by Prof. S. Tsuneyuki.
- 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
- 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”.
- Elucidation: the surface electronic states of SrTiO3, a typical substrate for oxide electronics.
- I. Hamada, R. Shimizu, T. Ohsawa, K. Iwaya, T. Hashizume, M. Tsukada, K. Akagi, & T. Hitosugi, J. Am. Chem. Soc. (2014). DOI: http://dx.doi.org/10.1021/ja509231w
- Elucidation: First comprehensive DFT study on possible surface terminations of perovskite solar cell materials.
- J. Haruyama, K. Sodeyama, L. Han, & Y. Tateyama, J. Phys. Chem. Lett. (2014). DOI: 10.1021/jz501510v
- Development: A new method for outer-sphere donor-acceptor electron transfer developed.
- Z. Futera, K. Sodeyama, J. V. Burda, Y. Einaga & Y. Tateyama, 'A double-QM/MM method for investigating donor-acceptor electron-transfer in solution’, Phys. Chem. Chem. Phys. (2014). DOI: 10.1039/C4CP02307B
- Elucidation: First DFT(+U) calculations of oxide cathode - sulfide solid electrolyte interfaces in all solid-state lithium ion battery (ASS-LIB) reveal that the growth of interfacial space-charge layer is a main origin of the interfacial resistance,.
- J. Haruyama, K. Sodeyama, L. Han, K. Takada & Y. Tateyama, Chem. Mater. (2014). DOI: 10.1021/cm5016959
- Proposal: First DFT free energy analysis of reductive decomposition of electrolyte toward formation of Solid Electrolyte Interphase (SEI) in Lithium ion battery (LIB).
- K. Ushirogata, K. Sodeyama, Y. Okuno, & Y. Tateyama, 'Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery’, J. Am. Chem. Soc. (2013). DOI: 10.1021/ja405079s
NEWS: NOSE30 International Symposium in Tokyo, November 2014.
"International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nosé Dynamics 30 Years (NOSE30)" was held at the Mita Campus, Keio University for 10-11 November 2014, where Dr. Y. Tateyama (IFCS GL) played a vice-chair role in the organising committee. It's pretty successful with a lot of exciting discussions on cutting-edge theories and techniques for rare event sampling. Thank you for your cooperation!
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.