Ab initio molecular dynamics simulations of the liquid/vapor interface of sulfuric acid solutions

The Journal of Physical Chemistry. a
Audrey Dell Hammerich, Victoria Buch

Abstract

Ab initio molecular dynamics simulations of the liquid-vapor interface are presented for thin slabs of 72 water molecules containing a single molecule of sulfuric acid. Trajectories in the 306-330 K range are calculated for two functionals with double- and triple-ζ quality basis sets. Comparisons are made between BLYP and HCTH/120 results for the slab simulations and for bulk simulations of one H(2)SO(4) in a periodic box with 63 waters. Good agreement is found with the available experimental data and the results of other relevant AIMD studies with respect to ionization of the acid, size of the coordination shells, partitioning of the ions with the hydronium exhibiting a surface preference and the anions in the interior, and the orientational distributions for the hydronium ions and for the surface/subsurface water molecules. The major differences in the performance of the two functionals are attributable to the greater basicity of the anion oxygen atoms with the HCTH functional and the more structured aqueous solution with BLYP. The enhanced basicity results in larger aqueous coordination shells for the anion oxygens. The structuring of the BLYP aqueous solution is observed in the corrugation of the water density profile, the ...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jul 15, 1996·Physical Review. B, Condensed Matter·S GoedeckerJ Hutter
Jan 31, 2004·Science·I-Feng W Kuo, Christopher J Mundy
Jul 23, 2004·The Journal of Chemical Physics·Jeffrey C GrossmanGiulia Galli
Oct 30, 2004·The Journal of Chemical Physics·Bing Gao, Zhi-feng Liu
Jan 7, 2005·The Journal of Chemical Physics·M V Fernández-Serra, Emilio Artacho
Jan 11, 2005·The Journal of Chemical Physics·Joost VandeVondeleMichele Parrinello
Mar 4, 2005·The Journal of Chemical Physics·Chih-Che WuMichael L Klein
Aug 13, 2005·The Journal of Chemical Physics·Sergei Izvekov, Gregory A Voth
Jan 13, 2006·The Journal of Physical Chemistry. a·Matthew J McGrathMatthias Krack
Feb 24, 2006·The Journal of Physical Chemistry. B·I-F Will KuoDouglas J Tobias
Apr 13, 2006·Chemical Reviews·Sandhya GopalakrishnanMary Jane Shultz
Jul 21, 2006·The Journal of Physical Chemistry. B·Martin MuchaPavel Jungwirth
Jul 21, 2006·The Journal of Physical Chemistry. B·Poul B Petersen, Richard J Saykally
Jul 21, 2006·The Journal of Physical Chemistry. B·Sandhya GopalakrishnanHeather C Allen
Jul 27, 2006·Journal of the American Chemical Society·Yifat Miller, R Benny Gerber
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Sep 27, 2006·The Journal of Chemical Physics·Jia ZhouKnut R Asmis
Nov 9, 2006·Journal of the American Chemical Society·Teresa L TarbuckGeraldine L Richmond
Apr 14, 2007·The Journal of Physical Chemistry. B·Jessica M J SwansonGregory A Voth
Apr 28, 2007·The Journal of Chemical Physics·Yoong-Kee ChoeTamio Ikeshoji
May 5, 2007·The Journal of Chemical Physics·Hee-Seung Lee, Mark E Tuckerman
Jun 8, 2007·The Journal of Chemical Physics·R KumarJ L Skinner
Oct 6, 2007·Journal of the American Chemical Society·Eric S ShamayGeraldine L Richmond
Mar 26, 2008·The Journal of Chemical Physics·A D Hammerich, V Buch
Oct 2, 2008·Journal of the American Chemical Society·Kelly E AndersonJoost VandeVondele
Jan 29, 2009·The Journal of Physical Chemistry. a·Shuzhi WangJames T Hynes
Feb 7, 2009·The Journal of Physical Chemistry. a·Hee-Seung Lee, Mark E Tuckerman
May 6, 2010·The Journal of Chemical Physics·Garold MurdachaewGregory K Schenter
Dec 1, 2010·The Journal of Physical Chemistry. B·Richard H Henchman, Sheeba Jem Irudayam
Jul 20, 2011·The Journal of Chemical Physics·Veronica Vaida
Sep 14, 2011·The Journal of Physical Chemistry. a·Shuichi SugawaraMasanori Tachikawa
Jan 20, 2011·The Journal of Physical Chemistry Letters·Thomas D KühneYousung Jung

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Citations

Jan 22, 2013·Annual Review of Physical Chemistry·Douglas J TobiasChristopher J Mundy
Feb 19, 2016·Scientific Reports·Johannes NiskanenSimo Huotari
Aug 19, 2015·The Journal of Physical Chemistry. B·Johannes NiskanenSimo Huotari
Apr 30, 2016·Physical Chemistry Chemical Physics : PCCP·Lauri PartanenLauri Halonen
Aug 15, 2014·The Journal of Physical Chemistry. B·Pavel Jungwirth
Nov 3, 2016·Physical Chemistry Chemical Physics : PCCP·Garold MurdachaewLauri Halonen
Sep 8, 2018·Physical Chemistry Chemical Physics : PCCP·Vesa HänninenLauri Halonen
Sep 16, 2014·Physical Chemistry Chemical Physics : PCCP·Garold MurdachaewR Benny Gerber
Jun 9, 2019·Annual Review of Physical Chemistry·J ZhongJoseph S Francisco
Dec 6, 2012·The Journal of Physical Chemistry Letters·Audrey Dell HammerichR Benny Gerber
Sep 25, 2021·Journal of Chemical Theory and Computation·Sander RoetEnrico Riccardi

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