Identifying the acidic or basic behavior of surface water: a QM/MM-MD study
Literature Information
Md Al Mamunur Rashid, Mofizur Rahman, Thamina Acter, Nizam Uddin
Controversies on the water surface were theoretically addressed with the help of large scale quantum mechanical molecular dynamics (QMMD) simulations on water surface model systems with and without excess hydroniums and hydroxides. It was revealed that the thermodynamic surface structures of these ions strongly depend on their location and dipole orientation. Fast hydronium diffusion by proton transfer establishes a wider kinetic depth distribution (∼6 Å) than that predicted by its thermodynamic affinity for the water surface, while slow hydroxide is shallowly trapped below the outermost molecular layer (3–4 Å). In addition, the anisotropic orientation of surface water dipole can generate a substantial magnitude of surface potential, which extends to a depth of a few molecular layers. With these distinctively different surface properties of two ions and water molecules, the seemingly contradictory observations of acidic and negatively charged water surfaces may be successfully explained. That is, the negative surface charge of neutral water mostly stems from intrinsic water properties such as water dipole orientation and electron density spillage at the surface, rather than surface OH− ions. The enhanced acidity of the water surface can be attributed in large part to the kinetic depth profile of ion density in addition to static thermodynamic origin. Furthermore, the different depth profiles of the two ions may differently affect the surface-sensitive spectroscopic observations.
Related Literature
Excess charge driven dissociative hydrogen adsorption on Ti2O4−
Min Gao, Satoshi Maeda, Sandy Gewinner, Wieland Schöllkopf, Knut R. Asmis, Andrey Lyalin
DOI: 10.1039/C7CP03798H
Evolution of the linear band dispersion of monolayer and bilayer germanene on Cu(111)
Fengping Li, Wei Wei, Xingshuai Lv, Baibiao Huang, Ying Dai
DOI: 10.1039/C7CP03597G
Analysis of the vibronic structure of the trans-stilbene fluorescence and excitation spectra: the S0 and S1 PES along the CeCe and Ce–Cph torsions
DOI: 10.1039/C7CP01594A
Thermal degradation of luminescence in inorganic perovskite CsPbBr3 nanocrystals
Xi Yuan, Xuemin Hou, Ji Li, Chaoqun Qu, Wenjin Zhang, Haibo Li
DOI: 10.1039/C6CP08824D
Water and hexane in an ionic liquid: computational evidence of association under high pressure
A. Mariani, L. Gontrani
DOI: 10.1039/C6CP08450H
Theoretical and experimental examination of SFG polarization analysis at acetonitrile–water solution surfaces
Kengo Saito, Qiling Peng, Lin Qiao, Tatsuya Joutsuka, Tatsuya Ishiyama
DOI: 10.1039/C6CP08856B
Coherence in nonradiative transitions: internal conversion in Rydberg-excited N-methyl and N-ethyl morpholine
Yao Zhang, Peter M. Weber
DOI: 10.1039/C7CP05244H
You might also like
How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?
2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...
Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...
What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?
(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...
What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?
2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...
What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?
When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...
What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?
When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...
What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?
4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...
What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?
3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...
What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?
(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...
What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?
Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














