Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Nikhil V. S. Avula"'
Publikováno v:
ACS Omega, Vol 5, Iss 43, Pp 28285-28295 (2020)
Externí odkaz:
https://doaj.org/article/90959f3704314ae58b2a8745a6dfc140
Publikováno v:
The Journal of Physical Chemistry Letters. 11:9613-9620
Although ion-hopping is believed to be a significant mode of transport for small ions in liquid high concentration electrolytes (HCE), its bulk signatures over sufficiently long time intervals are yet to be shown. We computationally establish the lon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a25bb896072dad3e6ee426be8e168fc
https://doi.org/10.1021/acs.jpclett.0c02995
https://doi.org/10.1021/acs.jpclett.0c02995
Publikováno v:
Machine Learning: Science and Technology. 3:045032
Shear viscosity, though being a fundamental property of all fluids, is computationally expensive to calculate from equilibrium molecular dynamics simulations. Recently, machine learning (ML) methods have been used to augment molecular simulations in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f1071a7bef4b4da5aeb1e6065a61d42
https://doi.org/10.1088/2632-2153/acac01
https://doi.org/10.1088/2632-2153/acac01
Publikováno v:
Journal of chemical theory and computation. 17(7)
The prediction of transport properties of room-temperature ionic liquids from nonpolarizable force field-based simulations has long been a challenge. The uniform charge scaling method has been widely used to improve the agreement with the experiment
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a19bfad27faa60a003d095731f1b48f5
https://pubmed.ncbi.nlm.nih.gov/34097391
https://pubmed.ncbi.nlm.nih.gov/34097391
Publikováno v:
The journal of physical chemistry. B. 124(40)
The fluorination efficiency of a fluorinating agent depends on the free availability of the fluoride ions, which in turn depends on its interaction with its solvation shell. A stable fluoride-based poor solvate ionic liquid (SIL) comprising 1-ethyl-3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4bc314f0cd8028820a42545c53de94ca
https://pubmed.ncbi.nlm.nih.gov/32930587
https://pubmed.ncbi.nlm.nih.gov/32930587
Charge Environment and Hydrogen Bond Dynamics in Binary Ionic Liquid Mixtures: A Computational Study
Publikováno v:
The Journal of Physical Chemistry Letters. 9:3511-3516
The extent of charge transfer between the cation and the anion in a room-temperature ionic liquid depends on the basicity of the anion. Ion charges determined in the condensed state via density functional theory calculations capture this effect rathe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b981da228fd0c3c7b139e471058e820
https://doi.org/10.1021/acs.jpclett.8b01481
https://doi.org/10.1021/acs.jpclett.8b01481