guest ::
| Home > Publications database > Thermodynamics of Hydronium and Hydroxide Surface Solvation > print |
| 001 | 207284 | ||
| 005 | 20250730145754.0 | ||
| 024 | 7 | _ | |a 10.1039/c3sc52862f |2 doi |
| 024 | 7 | _ | |a 2041-6520 |2 ISSN |
| 024 | 7 | _ | |a 2041-6539 |2 ISSN |
| 024 | 7 | _ | |a WOS:000334492700006 |2 WOS |
| 024 | 7 | _ | |a openalex:W2167161800 |2 openalex |
| 037 | _ | _ | |a PUBDB-2015-01267 |
| 041 | _ | _ | |a English |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Hub, Jochen S. |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Thermodynamics of Hydronium and Hydroxide Surface Solvation |
| 260 | _ | _ | |a Cambridge |c 2014 |b RSC |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1443102188_26512 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 500 | _ | _ | |a (c) The Royal Society of Chemistry |
| 520 | _ | _ | |a The concentration of hydronium and hydroxide at the water–air interface has been debated for a long time. Recent evidence from a range of experiments and theoretical calculations strongly suggests the water surface to be somewhat acidic. Using novel polarizable models we have performed potential of mean force calculations of a hydronium ion, a hydroxide ion and a water molecule in a water droplet and a water slab and we were able to rationalize that hydronium, but not hydroxide, is slightly enriched at the surface for two reasons. First, because the hydrogen bond acceptance capacity of hydronium is weaker than water and it is more favorable to have the hydronium oxygen on the surface. Second, hydroxideions are expelled from the surface of the droplets, due to the entropy being lower when a hydroxide ion is hydrated on the surface. As a result, the water dissociation constant pKw increases slightly near the surface. The results are corroborated by calculations of surface tension of NaOH solutions that are in reasonable agreement with the experiment. The structural and thermodynamic interpretation of hydronium and hydroxide hydration provided by these calculations opens the route to a better understanding of atmospheric and surface chemistry. |
| 536 | _ | _ | |a Experiments at CFEL (POF2-544) |0 G:(DE-H253)POF2-CFEL-Exp.-20130405 |c POF2-544 |f POF II |x 0 |
| 588 | _ | _ | |a Dataset connected to CrossRef, bib-pubdb1.desy.de |
| 693 | _ | _ | |0 EXP:(DE-H253)CFEL-Exp-20150101 |5 EXP:(DE-H253)CFEL-Exp-20150101 |e Experiments at CFEL |x 0 |
| 700 | 1 | _ | |a Wolf, Maarten G. |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Caleman, Carl |0 P:(DE-H253)PIP1011740 |b 2 |
| 700 | 1 | _ | |a van Maaren, Paul J. |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Groenhof, Gerrit |0 P:(DE-HGF)0 |b 4 |
| 700 | 1 | _ | |a van der Spoel, David |0 P:(DE-HGF)0 |b 5 |e Corresponding author |
| 773 | _ | _ | |a 10.1039/c3sc52862f |g Vol. 5, no. 5, p. 1745 - |0 PERI:(DE-600)2559110-1 |n 5 |p 1745 - 1749 |t Chemical science |v 5 |y 2014 |x 2041-6539 |
| 856 | 4 | _ | |u https://bib-pubdb1.desy.de/record/207284/files/10.1039_C3SC52862F.pdf |y Restricted |
| 856 | 4 | _ | |y OpenAccess |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf.pdf |
| 856 | 4 | _ | |y OpenAccess |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf_supp.pdf |
| 856 | 4 | _ | |y OpenAccess |x icon |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf.gif?subformat=icon |
| 856 | 4 | _ | |y OpenAccess |x icon-180 |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf.jpg?subformat=icon-180 |
| 856 | 4 | _ | |y OpenAccess |x icon-700 |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf.jpg?subformat=icon-700 |
| 856 | 4 | _ | |y OpenAccess |x pdfa |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf.pdf?subformat=pdfa |
| 856 | 4 | _ | |y OpenAccess |x icon |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf_supp.gif?subformat=icon |
| 856 | 4 | _ | |y OpenAccess |x icon-180 |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf_supp.jpg?subformat=icon-180 |
| 856 | 4 | _ | |y OpenAccess |x icon-700 |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf_supp.jpg?subformat=icon-700 |
| 856 | 4 | _ | |y OpenAccess |x pdfa |u https://bib-pubdb1.desy.de/record/207284/files/hyd-pmf_supp.pdf?subformat=pdfa |
| 856 | 4 | _ | |x icon |u https://bib-pubdb1.desy.de/record/207284/files/10.1039_C3SC52862F.gif?subformat=icon |y Restricted |
| 856 | 4 | _ | |x icon-1440 |u https://bib-pubdb1.desy.de/record/207284/files/10.1039_C3SC52862F.jpg?subformat=icon-1440 |y Restricted |
| 856 | 4 | _ | |x icon-180 |u https://bib-pubdb1.desy.de/record/207284/files/10.1039_C3SC52862F.jpg?subformat=icon-180 |y Restricted |
| 856 | 4 | _ | |x icon-640 |u https://bib-pubdb1.desy.de/record/207284/files/10.1039_C3SC52862F.jpg?subformat=icon-640 |y Restricted |
| 856 | 4 | _ | |x pdfa |u https://bib-pubdb1.desy.de/record/207284/files/10.1039_C3SC52862F.pdf?subformat=pdfa |y Restricted |
| 909 | C | O | |o oai:bib-pubdb1.desy.de:207284 |p openaire |p open_access |p VDB |p driver |p dnbdelivery |
| 910 | 1 | _ | |a Deutsches Elektronen-Synchrotron |0 I:(DE-588b)2008985-5 |k DESY |b 2 |6 P:(DE-H253)PIP1011740 |
| 910 | 1 | _ | |a Centre for Free-Electron Laser Science |0 I:(DE-H253)_CFEL-20120731 |k CFEL |b 2 |6 P:(DE-H253)PIP1011740 |
| 913 | 2 | _ | |a DE-HGF |b Forschungsbereich Materie |l Von Materie zu Materialien und Leben |1 G:(DE-HGF)POF3-620 |0 G:(DE-HGF)POF3-621 |2 G:(DE-HGF)POF3-600 |v In-house research on the structure, dynamics and function of matter |9 G:(DE-HGF)POF3-6211 |x 0 |
| 913 | 1 | _ | |b Struktur der Materie |1 G:(DE-HGF)POF2-540 |0 G:(DE-HGF)POF2-544 |2 G:(DE-HGF)POF2-500 |v In-house Research with PNI |9 G:(DE-H253)POF2-CFEL-Exp.-20130405 |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF2 |a DE-H253 |l Forschung mit Photonen, Neutronen, Ionen |
| 914 | 1 | _ | |y 2014 |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Thomson Reuters Master Journal List |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |
| 915 | _ | _ | |a IF >= 5 |0 StatID:(DE-HGF)9905 |2 StatID |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 920 | 1 | _ | |0 I:(DE-H253)FS-CFEL-1-20120731 |k FS-CFEL-1 |l CFEL-Coherent X-Ray Imaging |x 0 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | _ | _ | |a I:(DE-H253)FS-CFEL-1-20120731 |
| 980 | 1 | _ | |a FullTexts |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|