Adsorption of Nitrobenzene on the Surface of Ice: A Grand Canonical Monte Carlo Simulation Study
作者： Zihao Fu , Ning He , Putian Zhou , Jiaxu Liu , Hong-Bin Xie
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摘要: The adsorption of nitrobenzene at the surface hexagonal ice was studied by grand canonical Monte Carlo (GCMC) simulations 200 K employing TIP5P water model and our modified force field for nitrobenzene. We found that number adsorbed molecules gradually increases with relative pressure before condensation point precedes monolayer saturation. follows Langmuir shape only up to a very low coverage. At this coverage, occurs independently from each other sites (called α sites), where lie almost in parallel facilitate strong electrostatic interactions surface. More importantly, α-type adsorption, typical O–H···π bond aromatics on is not preferable With increasing additional do take unoccupied due a...
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sci-hub.se 参考文章(65)
R. Sander, Compilation of Henry's law constants (version 4.0) for water as solvent Atmospheric Chemistry and Physics. ,vol. 15, pp. 4399- 4981 ,(2015) , 10.5194/ACP-15-4399-2015
Robert Vácha, Pavel Jungwirth, Jing Chen, Kalliat Valsaraj, Adsorption of polycyclic aromatic hydrocarbons at the air–water interface: Molecular dynamics simulations and experimental atmospheric observations Physical Chemistry Chemical Physics. ,vol. 8, pp. 4461- 4467 ,(2006) , 10.1039/B610253K
Pál Jedlovszky, György Hantal, Katalin Neuróhr, Sylvain Picaud, Paul N. M. Hoang, Philipp von Hessberg, John N. Crowley, Adsorption Isotherm of Formic Acid on the Surface of Ice, as Seen from Experiments and Grand Canonical Monte Carlo Simulation Journal of Physical Chemistry C. ,vol. 112, pp. 8976- 8987 ,(2008) , 10.1021/JP8012915
Stanislav K. Ignatov, Oleg B. Gadzhiev, Alexey G. Razuvaev, Artëm E. Masunov, Otto Schrems, Adsorption of Glyoxal (CHOCHO) and Its UV Photolysis Products on the Surface of Atmospheric Ice Nanoparticles. DFT and Density Functional Tight-Binding Study Journal of Physical Chemistry C. ,vol. 118, pp. 7398- 7413 ,(2014) , 10.1021/JP411523G
H. J. C. Berendsen, J. R. Grigera, T. P. Straatsma, THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS The Journal of Physical Chemistry. ,vol. 91, pp. 6269- 6271 ,(1987) , 10.1021/J100308A038
Shankar Kumar, John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen, Peter A. Kollman, Multidimensional free-energy calculations using the weighted histogram analysis method Journal of Computational Chemistry. ,vol. 16, pp. 1339- 1350 ,(1995) , 10.1002/JCC.540161104
T. Bartels-Rausch, H.-W. Jacobi, T. F. Kahan, J. L. Thomas, E. S. Thomson, J. P. D. Abbatt, M. Ammann, J. R. Blackford, H. Bluhm, C. Boxe, F. Domine, M. M. Frey, I. Gladich, M. I. Guzmán, D. Heger, Th. Huthwelker, P. Klán, W. F. Kuhs, M. H. Kuo, S. Maus, S. G. Moussa, V. F. McNeill, J. T. Newberg, J. B. C. Pettersson, M. Roeselová, J. R. Sodeau, A review of air-ice chemical and physical interactions (AICI): liquids, quasi-liquids, and solids in snow Atmospheric Chemistry and Physics. ,vol. 14, pp. 1587- 1633 ,(2014) , 10.5194/ACP-14-1587-2014
P. Behr, A. Terziyski, R. Zellner, Acetone adsorption on ice surfaces in the temperature range T = 190-220 K: evidence for aging effects due to crystallographic changes of the adsorption sites. Journal of Physical Chemistry A. ,vol. 110, pp. 8098- 8107 ,(2006) , 10.1021/JP0563742
B. Collignon, S. Picaud, Comparison between methanol and formaldehyde adsorption on ice: a molecular dynamics study Chemical Physics Letters. ,vol. 393, pp. 457- 463 ,(2004) , 10.1016/J.CPLETT.2004.06.085
Martina Roeselová, John Vieceli, Liem X. Dang, Bruce C. Garrett, Douglas J. Tobias, Hydroxyl Radical at the Air−Water Interface Journal of the American Chemical Society. ,vol. 126, pp. 16308- 16309 ,(2004) , 10.1021/JA045552M