Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Ritwik S. Kavathekar"'
Publikováno v:
Chemical Physics Letters. 554:102-106
The spatial distribution functions of adsorbed water layers at hydrated rutile-(1 1 0) and anatase-(1 0 1) surfaces have been studied at 300 K, using equilibrium classical molecular dynamics. It was found that there is evidence of some hydrogen-bondi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39b0c2827a2b3f4f6653d082643fa5f3
https://doi.org/10.1016/j.cplett.2012.10.004
https://doi.org/10.1016/j.cplett.2012.10.004
Publikováno v:
Molecular Physics. 110:2919-2925
Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hydrogen bonding kinetics of water in contact with rutile-(110), rutile-(101), rutile-(100), and anatase-(101) surfaces at room temperature (300 K). It w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a38d0fa7a5300feb45d6bb0a6c0c802
https://doi.org/10.1080/00268976.2012.683888
https://doi.org/10.1080/00268976.2012.683888
Publikováno v:
Molecular Physics. 109:2645-2654
Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the vibrational motion of water in contact with rutile-(110), rutile-(100), rutile-(001), anatase-(101) and anatase-(001) surfaces at room temperature (300 K
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6354b39c8d4f3675b61ff429d05e39b1
https://doi.org/10.1080/00268976.2011.627884
https://doi.org/10.1080/00268976.2011.627884
Publikováno v:
Molecular Physics. 109:1649-1656
We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with water. We report the geometrical features of the first and second monolayers of water using a Matsui Akaogi (MA) force field for the TiO2 surface and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e64880d4e3c96b5bae29d41a111349b9
https://doi.org/10.1080/00268976.2011.582051
https://doi.org/10.1080/00268976.2011.582051