Selected transport properties of 2HF–KF using molecular dynamics
Literature Information
Christian Simon, Thierry Cartailler, Pierre Turq
Liquid 2HF–KF mixtures are used in the industrial process of fluorine generation. Unlike HF that has been extensively studied theoretically, this liquid has been less investigated. To our knowledge, except for the work of Klein and co-workers who used the Car–Parrinello technique, the present work is the first attempt to model 2HF–KF at the atomic scale. We describe here a classical ion–molecule model for molecular dynamics simulation of 2HF–KF. The structure of the system obtained, and its state at several temperatures, were examined: clusters are found consistent both with experimental data and the above cited ab initio study, and the system undergoes a glass-like transition in the range of the experimental transition temperature. Then computation of the self-diffusion coefficients of all species and of the electrical conductivity of the liquid was carried out, at several temperatures, and with different methods. The latter is compared to experimental data. The results obtained are in the correct order of magnitude.
Recommended Journals
Related Literature
Study of porphyrin-modified liquid exfoliated graphene field-effect transistors for evaluating DNA methylation degree
Zhongrong Wang, Shihui Hu, Fang Li, Qingjie Fan, Yunfang Jia
DOI: 10.1039/C9AN00993K
Note on the chemical and bacteriological examination of water, with remarks on the fever epidemic at worthing in 1893
DOI: 10.1039/AN8952000073
Fluorescence observation supporting capillary chromatography based on tube radial distribution of carrier solvents under laminar flow conditions
Naoya Jinno, Mari Murakami, Kiyoshi Mizohata, Masahiko Hashimoto, Kazuhiko Tsukagoshi
DOI: 10.1039/C0AN00820F
Functionalized viral nanoparticles as ultrasensitive reporters in lateral-flow assays
Meena Adhikari, Sagar Dhamane, Anna E. V. Hagström, Gavin Garvey, Wen-Hsiang Chen, Katerina Kourentzi, Ulrich Strych
DOI: 10.1039/C3AN00891F
Highly selective and sensitive detection of Cu2+ with lysine enhancing bovine serum albumin modified-carbon dots fluorescent probe
Jia-Ming Liu, Li-ping Lin, Xin-Xing Wang, Shao-Qin Lin, Wen-Lian Cai, Li-Hong Zhang, Zhi-Yong Zheng
DOI: 10.1039/C2AN35130G
Carbon dot-based colorimetric sensor array for the discrimination of different water samples
Masoud Shariati-Rad, Zahra Ghorbani
DOI: 10.1039/C9AY01439J
High-temporal-range drug-induced cardiac side-effect evaluation using simultaneous HL-1-based impedance and long-term electrophysiology recording systems
Xinwei Wei, Yuxiang Pan, Tao Liang, Ying Gan, Keqiang Gao, Yong Qiu
DOI: 10.1039/C9AY01592B
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
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.











![[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure [2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure](https://static.chemtradehub.com/structs/870/870777-20-1-24ac.webp)


![Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure](https://static.chemtradehub.com/structs/294/2945-96-2-092f.webp)