Temperature and collision energy effects on dissociation of hydrochloric acid on water surfaces
Literature Information
Lauri Partanen, Garold Murdachaew, Lauri Halonen
Collisions of HCl at the air–water interface modelled by a 72 molecule water slab are studied for a range of various impact energies and temperatures using ab initio molecular dynamics with density functional theory. A range of short-timescale events can follow the collision, from direct scattering to nondissociative trapping on the surface. In most cases, HCl dissociation occurs within a few picoseconds, followed by the formation of a solvent-separated ion pair, or rarely, the reformation of HCl. With increasing impact energy and/or system temperature, dissociation occurs more rapidly, with Cl− tending to diffuse deeper into the slab. At temperatures corresponding to the frozen water regime, dissociation is seen only once out of the five thermal collisions, but with the addition of a total of 4kT or more of kinetic energy to HCl, it occurs in all our trajectories within a few ps.
Related Literature
Femtosecond electronic relaxation and real-time vibrational dynamics in 2′-hydroxychalcone
Yoshihiro Yamakita, Nanae Yokoyama, Bing Xue, Naoyuki Shiokawa, Satoshi Maeda
DOI: 10.1039/C8CP06405A
Oxygen surface exchange properties and surface segregation behavior of nanostructured La0.6Sr0.4Co0.2Fe0.8O3−δ thin film cathodes
K. Develos-Bagarinao, J. De Vero, H. Kishimoto, T. Ishiyama, K. Yamaji, T. Horita
DOI: 10.1039/C9CP00606K
Stabilizing amorphous Sb by adding alien seeds for durable memory materials
Meng Xu, Bowen Li, Kailang Xu, Hao Tong, Xiaomin Cheng, Ming Xu, Xiangshui Miao
DOI: 10.1039/C8CP07446A
Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonate
Isabel del Carmen Sáenz-Tavera, Victor M. Rosas-García
DOI: 10.1039/C8CP06353B
Impact of Y3+-ions on the structure and phase behavior of phospholipid model membranes
Steffen Bornemann, Marius Herzog, Roland Winter
DOI: 10.1039/C8CP07413E
A comparison between hydrogen and halogen bonding: the hypohalous acid–water dimers, HOX⋯H2O (X = F, Cl, Br)
Mark E. Wolf, Boyi Zhang, Justin M. Turney, Henry F. Schaefer, III
DOI: 10.1039/C9CP00422J
Suppressing depolarization by tail substitution in an organic supramolecular ferroelectric
Indre Urbanaviciute, Subham Bhattacharjee, Michal Biler, Jody A. M. Lugger, Tim D. Cornelissen, Patrick Norman, Rint P. Sijbesma, Martijn Kemerink
DOI: 10.1039/C8CP06315J
Solving the Schrödinger equation of hydrogen molecules with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of the Σ symmetry
Yusaku I. Kurokawa, Hiroyuki Nakashima, Hiroshi Nakatsuji
DOI: 10.1039/C8CP05949G
Structural evolution and electronic properties of CoSin− (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations
DOI: 10.1039/C8CP07734G
Production of HO2 and OH radicals from near-UV irradiated airborne TiO2 nanoparticles
D. R. Moon, M. T. Baeza-Romero
DOI: 10.1039/C8CP06889E
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
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.












![N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure](https://static.chemtradehub.com/structs/109/109032-22-6-7c88.webp)

phosphoryl}methyl 4-methylbenzenesulfonate structure {[3-(Hexadecyloxy)propoxy](hydroxy)phosphoryl}methyl 4-methylbenzenesulfonate structure](https://static.chemtradehub.com/structs/864/864068-45-1-ba7c.webp)