Zobrazeno 1 - 10
of 236
pro vyhledávání: '"Hiromitsu Takaba"'
Publikováno v:
Journal of Chemical Engineering of Japan, Vol 57, Iss 1 (2024)
AbstractNon-equilibrium molecular dynamics (NEMD) simulations were employed to investigate the effect of charged pore-wall of carbon nanotubes (CNTs), which is the model of microporous membranes. The study found that the charged atoms on the CNT pore
Externí odkaz:
https://doaj.org/article/3b8c18127a994553a529d6ff5f3e7a65
Publikováno v:
ACS Omega, Vol 6, Iss 29, Pp 19314-19322 (2021)
Externí odkaz:
https://doaj.org/article/a8b58941c1e646dcb0aa79cc913d79aa
Publikováno v:
Membranes, Vol 13, Iss 3, p 278 (2023)
The CO2 permeability and selectivity of CHA-type zeolite membranes in the separation of a CO2/CH4 mixture gas at high pressure were evaluated using non-equilibrium molecular dynamics (NEMD). It was found that in a perfectly crystalline, defect-free C
Externí odkaz:
https://doaj.org/article/4cb720a265d146c19f120a28f699c8bd
Publikováno v:
Membranes, Vol 12, Iss 12, p 1249 (2022)
The relationship between the solvent–solute interaction and permeation properties is fundamental in the development of the forward osmosis (FO) membrane. In this study, we report on the quantitative reproduction of the permeation flux, which has di
Externí odkaz:
https://doaj.org/article/e0d44312344c4e25a80081d91d917f8d
Autor:
Tasuku Onodera, Takanori Kuriaki, Shandan Bai, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
Publikováno v:
Tribology Online, Vol 5, Iss 3, Pp 173-180 (2010)
We theoretically investigated influences of film deposition condition on a friction of diamond-like carbon (DLC) film using our developed molecular dynamics method. The method can deal with chemical reactions on the basis of our original stochastic e
Externí odkaz:
https://doaj.org/article/5ab71d87d2c4434fb3048578d47502f2
Autor:
Akira Endou, Tasuku Onodera, Sayaka Nara, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto
Publikováno v:
Tribology Online, Vol 3, Iss 5, Pp 280-284 (2008)
We developed a novel ultra-accelerated quantum chemical molecular dynamics simulator and applied it to adsorption dynamics of a diphenyldisulphide molecule on Fe(001) surface. As a result, we observed formation of two Fe-S bonds among the diphenyldis
Externí odkaz:
https://doaj.org/article/b9e588a95fbf4027bfc72655d92dee15
Autor:
Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Takatoshi Shin-yoshi, Noriaki Nishino, Atsushi Suzuki, Akira Miyamoto
Publikováno v:
Tribology Online, Vol 3, Iss 2, Pp 80-85 (2008)
We investigated the decomposition reaction mechanism of a molybdenum dithiocarbamate (MoDTC) molecule using computational chemistry methods: density functional theory and hybrid quantum chemical/classical molecular dynamics methods. The density funct
Externí odkaz:
https://doaj.org/article/a2405701f8164a348b216299dad2e6aa
Publikováno v:
ACS Omega. 8:7507-7516
Publikováno v:
ACS Omega. 8:1146-1153
Publikováno v:
MRS Communications. 13:27-33
We investigated CO coverage (θCO) on Pt2Ru3 nanoparticle with various morphologies in H2/CO mixture gas atmosphere at 333 K by grand canonical ensemble Monte Carlo (GCMC) combined with quantitative structure–property relationship. In nanoparticles