Zobrazeno 1 - 10
of 63
pro vyhledávání: '"Shengting Cui"'
Autor:
Stephen J. Paddison, Shengting Cui
Publikováno v:
The Journal of Physical Chemistry C. 119:12848-12855
Because Nafion is a commonly employed membrane in vanadium redox flow batteries, we have undertaken classical molecular dynamics simulations to understand the effects of absorbed V2+ and V3+ on the local structure of the ionomer. The simulations reve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c9375c5e6ee0ca0b8e4d19aa92f79a0
https://doi.org/10.1021/acs.jpcc.5b02876
https://doi.org/10.1021/acs.jpcc.5b02876
Publikováno v:
Journal of Molecular Modeling. 19:1251-1258
A comprehensive molecular dynamics simulation study of n-alkanes using the optimized potential for liquid simulation with all-atoms (OPLS-AA) force field at ambient condition has been performed. Our results indicate that while simulations with the OP
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e24a7d5c52d80264b05dbf7c49605f45
https://doi.org/10.1007/s00894-012-1651-5
https://doi.org/10.1007/s00894-012-1651-5
Publikováno v:
The Journal of Physical Chemistry B. 116:305-313
Molecular dynamics (MD) simulations were conducted to compare the performance of four force fields in predicting thermophysical properties of tri-n-butyl-phosphate (TBP) in the liquid phase. The intramolecular force parameters used were from the Assi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d29c95c57aae379e2e91405ccd867e1
https://doi.org/10.1021/jp207089e
https://doi.org/10.1021/jp207089e
Publikováno v:
The Journal of Physical Chemistry C. 115:18835-18846
Dynamical properties of water and protons in Nafion with an equivalent weight of 1144 are studied using the recently developed reactive molecular dynamics (RMD) algorithm at various water contents. The structural diffusion of a proton along the aqueo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a8b61300c473e2f95a4cdb637fa29236
https://doi.org/10.1021/jp203443c
https://doi.org/10.1021/jp203443c
Autor:
Shengting Cui
Publikováno v:
The Journal of Physical Chemistry B. 115:10699-10706
We have carried out Brownian dynamics calculations to investigate the effect of DNA-ion interaction on ion transport in a nanopore. We calculated the self-diffusion coefficient of monovalent ions in the presence of DNA in a nanopore and compared the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a850a400b904b232e25b7e2ad69a6ed
https://doi.org/10.1021/jp111111u
https://doi.org/10.1021/jp111111u
Publikováno v:
The Journal of Physical Chemistry C. 114:11965-11976
We present a model that incorporates the structural diffusion of a proton into a classical molecular dynamics simulation using a reactive molecular dynamics (RMD) algorithm. The transition state for proton transfer obtained from ab initio calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3792886c5bbd974dc9e2e6d096b03414
https://doi.org/10.1021/jp101680q
https://doi.org/10.1021/jp101680q
Publikováno v:
The Journal of Physical Chemistry C. 114:11279-11292
Molecular dynamics simulations were performed to investigate the relationship between the molecular structure of perfluorosulfonic acid (PFSA) ionomers and the nanoscale morphology of the hydrated membranes. Three structural features are examined inc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d4bb466a25e88f790262a020f91a878
https://doi.org/10.1021/jp911972e
https://doi.org/10.1021/jp911972e
Publikováno v:
Molecular Simulation. 36:568-578
The effects on the structural and transport properties of a proton in water confined in carbon nanotubes of radii ranging from 5.42 to 10.85 A were studied by employing a recently devised reactive molecular dynamics (RMD) scheme. The formation of dis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6e457d2841d5154c20b7f51a61f81115
https://doi.org/10.1080/08927021003752887
https://doi.org/10.1080/08927021003752887
Autor:
Shengting Cui
Publikováno v:
The Journal of Physical Chemistry B. 114:2015-2022
We have carried out Brownian Dynamics calculations to investigate the mechanism of current blockade by double-stranded DNA (dsDNA) in a nanopore. We find that the blockade current crosses over from negative to positive as the ionic concentration decr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7a0a9aabc3fef1c37b433d6676591b3d
https://doi.org/10.1021/jp909564d
https://doi.org/10.1021/jp909564d
Publikováno v:
The Journal of Physical Chemistry B. 113:9852-9862
Atomistic simulations have been carried out in a multicomponent two-phase system (aqueous and organic phases in direct contact) to investigate the interfacial molecular mechanisms leading to uranyl extraction from the aqueous to organic phase. The aq
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93b38c10378496b36ca6b9c2256567da
https://doi.org/10.1021/jp810796m
https://doi.org/10.1021/jp810796m