Formation of FeCl2/NaCl-nanoparticles in supercritical water investigated by molecular dynamics simulations: nucleation rates
Literature Information
Norbert Lümmen, Bjørn Kvamme
Nucleation and growth of FeCl2 in supercritical water containing NaCl at different state points between temperatures of 798 and 873 K and system densities between 0.24 and 0.14 g cm−3 have been studied by molecular dynamics simulations. The number of NaCl ion pairs was chosen to simulate particle formation in seawater and brine of higher salinity. Rigid SPC/E water was used to model the water molecules while a combination of Coulomb and Lennard-Jones potentials was used for the ions. Two different methods for determination of nucleation rates are applied and their results compared. We find decreasing nucleation rates with both increasing temperature and decreasing system density. Our results are also compared to those we recently obtained in an investigation of pure FeCl2 from supercritical water. We find both increasing nucleation rates and a decreasing size of the critical cluster with increasing amount of NaCl.
Related Literature
Statistical thermodynamics for the unexpectedly large difference between disaccharide stereoisomers in terms of solubility in water
Tomohiko Hayashi, Masahiro Kinoshita
DOI: 10.1039/C8CP04377A
Non-touching plasma–liquid interaction – where is aqueous nitric oxide generated?
Helena Jablonowski, Ansgar Schmidt-Bleker, Klaus-Dieter Weltmann, Thomas von Woedtke, Kristian Wende
DOI: 10.1039/C8CP02412J
Revealing the role of phosphoric acid in all-vanadium redox flow batteries with DFT calculations and in situ analysis
Fabio Jonas Oldenburg, Marta Bon, Daniele Perego, Daniela Polino, Teodoro Laino, Lorenz Gubler
DOI: 10.1039/C8CP04517H
Correction: Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation
Raul Morales-Salvador, Ángel Morales-García, Francesc Viñes, Francesc Illas
DOI: 10.1039/C8CP91852J
Unexpected stable phases of tungsten borides
Changming Zhao, Yifeng Duan, Jie Gao, Wenjie Liu, Haiming Dong, Huafeng Dong, Dekun Zhang
DOI: 10.1039/C8CP04222E
Charge percolation in redox-active thin membrane hybrids of mesoporous silica and poly(viologens)
Simón Saint-André, Federico Albanese
DOI: 10.1039/C8CP07192F
Confinement-driven radical change in a sequence of rotator phases: a study on n-octacosane
Sujeet Dutta, S. Krishna Prasad
DOI: 10.1039/C8CP03603A
A computational study on the tunability of woven covalent organic frameworks for photocatalysis
Li Yang, Ziye Wu, Jun Jiang, Guozhen Zhang
DOI: 10.1039/C8CP04373F
Base adsorption mechanism over zeolite catalysts at different Al contents probed by the tapered element oscillating microbalance (TEOM)
Pierre Bräuer, Carmine D’Agostino
DOI: 10.1039/C8CP05001E
Doping effect of transition metals (Zr, Mn, Ti and Ni) on well-shaped CuO/CeO2(rods): nano/micro structure and catalytic performance for selective oxidation of CO in excess H2
Xiaolin Guo, Zhihuan Qiu, Jianxin Mao, Renxian Zhou
DOI: 10.1039/C8CP03696A
You might also like
How is 3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride (CAS: 1187830-80-3) typically synthesized?
3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride is typically s...
How is 2-Isopropyl-1,3-dioxane-5-carboxylic acid (CAS: 116193-72-7) typically synthesized?
2-Isopropyl-1,3-dioxane-5-carboxylic acid is typically synthesized by the carbox...
What is Alisporivir (CAS: 254435-95-5)?
Alisporivir (CAS: 254435-95-5) is an antiviral medication used in the treatment ...
What are the physical and chemical properties of [1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0)?
[1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0) is a crystalline compound with...
What regulatory guidelines apply to (2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl methyl beta-D-glucopyranosiduronate (CAS: 1985597-72-5)?
Regulatory guidelines for (2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2...
Is 2,2-Difluorocyclohexanamine hydrochloride (CAS: 921602-83-7) safe?
2,2-Difluorocyclohexanamine hydrochloride is generally safe when handled under p...
What are the main uses of 3-Nitro-2-phenylthiophene (CAS: 18150-94-2)?
3-Nitro-2-phenylthiophene is primarily used in the synthesis of other organic co...
What is 1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5)?
1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5) is a colorless to...
What is the market or research trend for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3)?
Research and market trends for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3) ...
How should waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) be handled?
Waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) shoul...
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.














