Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Ajay Muralidharan"'
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-8 (2018)
Abstract Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations have
Externí odkaz:
https://doaj.org/article/237be871be8e46f4ac4df6665226ceb7
Publikováno v:
The Journal of Physical Chemistry. B
Here we study the shapes of droplets captured between chemically distinct parallel plates. This work is a preliminary step toward characterizing the influence of second-phase bridging between biomolecular surfaces on their solution contacts, i.e., ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e23058bb1a45261e1331bd2e5f069d1
https://doi.org/10.1021/acs.jpcb.1c07448
https://doi.org/10.1021/acs.jpcb.1c07448
Publikováno v:
The journal of physical chemistry. B. 125(17)
Designing battery electrolytes for lithium-ion batteries has been a topic of extensive research for decades. The ideal electrolyte must have a large conductivity as well as high Li+ transference number. The conductivity is very sensitive to the natur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fd3be9307880c923f58e9645a33e6a0
https://pubmed.ncbi.nlm.nih.gov/33881867
https://pubmed.ncbi.nlm.nih.gov/33881867
Strategic incorporation of fluorinated prolines can accelerate folding and increase thermal stability of proteins. It has been suggested that this behavior emerges from puckering effects induced by fluorination of the proline ring. We use electronic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6606eb5cc234076b6b8716e50773a957
https://doi.org/10.1101/2020.05.11.088963
https://doi.org/10.1101/2020.05.11.088963
Publikováno v:
Annual review of physical chemistry. 71
Ions transiting biomembranes might pass readily from water through ion-specific membrane proteins if these protein channels provide environments similar to the aqueous solution hydration environment. Indeed, bulk aqueous solution is an important refe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9eade04da82d816b4fac7cf6fe7bc47d
https://pubmed.ncbi.nlm.nih.gov/32155383
https://pubmed.ncbi.nlm.nih.gov/32155383
Publikováno v:
ECS Transactions. 77:1155-1162
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc378d3e85c9b5f4b40c4566ebdc43f4
https://doi.org/10.1149/07711.1155ecst
https://doi.org/10.1149/07711.1155ecst
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as $\mathrm{F(H_2O)}_n{}^-$ can lead to delicate structures. Consequentl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00013cdc076271e8e5551f69ecb35af5
http://arxiv.org/abs/1808.10737
http://arxiv.org/abs/1808.10737
Publikováno v:
Scientific Reports
Scientific Reports, Vol 8, Iss 1, Pp 1-8 (2018)
Scientific Reports, Vol 8, Iss 1, Pp 1-8 (2018)
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations have identifi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::953644fd5ece3ee648cdc82862985170
https://doi.org/10.1038/s41598-018-28869-x
https://doi.org/10.1038/s41598-018-28869-x
Publikováno v:
Topics in Current Chemistry (Cham)
Progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de661bfaa7a672ba1e7eeaa1dc7fe02e
https://doi.org/10.1007/s41061-018-0187-2
https://doi.org/10.1007/s41061-018-0187-2
Publikováno v:
ChemSusChem. 11(12)
Electrochemical double-layer capacitances of charged carbon nanotube (CNT) forests with tetraethyl ammonium tetrafluoro borate electrolyte in propylene carbonate are studied on the basis of molecular dynamics simulation. Direct molecular simulation o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be1814396a55e4071922ffb322e3e041
https://pubmed.ncbi.nlm.nih.gov/29722479
https://pubmed.ncbi.nlm.nih.gov/29722479