Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations
2015 ◽
Vol 17
(45)
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pp. 30551-30559
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Keyword(s):
We have performed first principles molecular dynamics simulations to elucidate the mechanism and role of 1,2,3-triazole in proton transport while it is mixed with phosphoric acid (PA) and a phosphoric acid imidazole mixture.
2015 ◽
Vol 17
(20)
◽
pp. 13582-13589
◽
2014 ◽
Vol 118
(39)
◽
pp. 9212-9219
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