Zobrazeno 1 - 10
of 46
pro vyhledávání: '"Tetsuro NAGAI"'
Publikováno v:
Electrochemistry, Vol 91, Iss 11, Pp 117002-117002 (2023)
Aqueous Na-ion batteries are attracting attention as candidates for large-scale rechargeable batteries with a high safety level. We proposed a novel electrolyte composed of NaClO4 dissolved in water, along with ethylene glycol, to serve as an innovat
Externí odkaz:
https://doaj.org/article/f15c587090b34c029e54c1d9ab647524
Publikováno v:
Frontiers in Molecular Biosciences, Vol 9 (2022)
X-ray free-electron laser (XFEL) is the latest generation of the X-ray source that could become an invaluable technique in structural biology. XFEL has ultrashort pulse duration, extreme peak brilliance, and high spatial coherence, which could enable
Externí odkaz:
https://doaj.org/article/2aba616042774daaa47afae806f3fb84
Autor:
Yoshimichi Andoh, Shin-ichi Ichikawa, Tatsuya Sakashita, Kazushi Fujimoto, Noriyuki Yoshii, Tetsuro Nagai, Zhiye Tang, Susumu Okazaki
Publikováno v:
The Journal of Chemical Physics. 158
A new version of the highly parallelized general-purpose molecular dynamics (MD) simulation program MODYLAS with high performance on the Fugaku computer was developed. A benchmark test using Fugaku indicated highly efficient communication, single ins
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cca76ee068fe098fbca389d2c88e4737
https://doi.org/10.1063/5.0144361
https://doi.org/10.1063/5.0144361
Publikováno v:
Journal of Computational Chemistry. 43
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0f75a13459af30dd632272117ab3396e
https://doi.org/10.1002/jcc.27014
https://doi.org/10.1002/jcc.27014
Publikováno v:
Journal of Computational Chemistry. 42:2136-2144
The position-dependent diffusion coefficient along with free energy profile are important parameters needed to study mass transport in heterogeneous systems such as biological and polymer membranes, and molecular dynamics (MD) calculation is a popula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f27bf92e5083222ea4d8c646df90ec9
https://doi.org/10.1002/jcc.26742
https://doi.org/10.1002/jcc.26742
Publikováno v:
Journal of computational chemistryREFERENCES. 43(28)
Molecular self-diffusion coefficients underlie various kinetic properties of the liquids involved in chemistry, physics, and pharmaceutics. In this study, 547 self-diffusion coefficients are calculated based on all-atom molecular dynamics (MD) simula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::287123c0a48423094798e9809210defb
https://pubmed.ncbi.nlm.nih.gov/36128785
https://pubmed.ncbi.nlm.nih.gov/36128785
Publikováno v:
Journal of Chemical Theory and Computation. 16:7239-7254
The authors propose a novel method to evaluate the position-dependent diffusion constant by analyzing unperturbed segments of a trajectory determined by the additional flat-bottom potential. The accuracy of this novel method is first established by s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a64a984f6863e0cd0a1f2d84790176ba
https://doi.org/10.1021/acs.jctc.0c00448
https://doi.org/10.1021/acs.jctc.0c00448
Publikováno v:
The Journal of chemical physics. 156(4)
Polymer electrolyte membranes, for example, the Nafion™ membranes, used in the fuel cells are responsible for separating reactive gas molecules as well as for the efficient exchange of protons. Although control of the permeation of the gases is imp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc87df983c68b975eb6311612411b5db
https://pubmed.ncbi.nlm.nih.gov/35105061
https://pubmed.ncbi.nlm.nih.gov/35105061
Autor:
Tetsuro Nagai, Susumu Okazaki
Publikováno v:
The Journal of Chemical Physics. 157:054502
Using our recently developed dynamic Monte Carlo (MC) method [Nagai et al., J. Chem. Phys. 156, 154506 (2022)], we investigated the global diffusion of hydrogen molecules over structural heterogeneities of polymer electrolyte membranes in fuel cells.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a0c04c7a7892cf1d2cb6d5ba69b53d2
https://doi.org/10.1063/5.0096574
https://doi.org/10.1063/5.0096574
Publikováno v:
The Journal of Chemical Physics. 156:154506
A series of new Monte Carlo (MC) transition probabilities was investigated that could produce molecular trajectories statistically satisfying the diffusion equation with a position-dependent diffusion coefficient and potential energy. The MC trajecto
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0797c976b8303e3789415ce8aeec097f
https://doi.org/10.1063/5.0086949
https://doi.org/10.1063/5.0086949