Water–carbon interactions III: The influence of surface and fluid impurities
Literature Information
R. L. Jaffe
Molecular dynamics simulations are performed to study the influence of surface and fluid impurities on water–carbon interactions. In order to quantify these interactions we consider the canonical problem of wetting of a doped flat graphitic surface by a water system with impurities. As model fluid impurities we consider aqueous solutions of potassium–chloride with molar concentrations up to 1.8 M. Quantum chemistry calculations are performed to derive pair potentials for the ion–graphite interactions. The contact angle is found to decrease weakly with increasing ionic concentration, from 90° at 0 M to 81° at 1.8 M concentration. The influence of solid impurities is found to be more significant. Thus, 10, 15, and 20% coverages of chemisorbed hydrogen result in contact angles of 90°, 74° and 60°, respectively.
Related Literature
Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals
Zheng-Tang Liu
DOI: 10.1039/C6CP02066F
Refolding effects of partially immiscible ammonium-based ionic liquids on the urea-induced unfolded lysozyme structure
Meena Bisht, Awanish Kumar, Pannuru Venkatesu
DOI: 10.1039/C6CP01022A
Effects of the charge-transfer reorganization energy on the open-circuit voltage in small-molecular bilayer organic photovoltaic devices: comparison of the influence of deposition rates of the donor
Chih-Chien Lee, Wei-Cheng Su, Wen-Chang Chang
DOI: 10.1039/C6CP00184J
Defect passivation induced strong photoluminescence enhancement of rhombic monolayer MoS2
Weitao Su, Long Jin, Xiaodan Qu, Dexuan Huo, Li Yang
DOI: 10.1039/C6CP00241B
A new record excited state 3MLCT lifetime for metalorganic iron(ii) complexes
Li Liu, Thibaut Duchanois, Thibaud Etienne, Antonio Monari, Marc Beley, Xavier Assfeld, Stefan Haacke, Philippe C. Gros
DOI: 10.1039/C6CP01418F
Origin-independent two-photon circular dichroism calculations in coupled cluster theory
Daniel H. Friese, Christof Hättig, Antonio Rizzo
DOI: 10.1039/C6CP01653G
Defect-engineered graphene chemical sensors with ultrahigh sensitivity
Geonyeop Lee, Gwangseok Yang, Ara Cho, Jeong Woo Han, Jihyun Kim
DOI: 10.1039/C5CP04422G
Startling temperature effect on proteins when confined: single molecular level behaviour of human serum albumin in a reverse micelle
Bhaswati Sengupta, Rajeev Yadav, Pratik Sen
DOI: 10.1039/C6CP00452K
Observation of stable HO4+ and DO4+ ions from ion–molecule reactions in helium nanodroplets
Michael Renzler, Stefan Ralser, Lorenz Kranabetter, Erik Barwa, Paul Scheier, Andrew M. Ellis
DOI: 10.1039/C6CP01895E
Similarities and differences between molecular order in the nematic and twist-bend nematic phases of a symmetric liquid crystal dimer
J. W. Emsley, M. Lelli, H. Joy, M.-G. Tamba, G. H. Mehl
DOI: 10.1039/C5CP07304A
You might also like
How should waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) be handled?
Waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) ...
What industries use (2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) (CAS: 136779-26-5)?
(2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) is primarily u...
What industries use Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8)?
Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8) is used in the pharm...
How is 4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) typically synthesized?
4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) can be synthesized through seve...
What industries use 4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3)?
4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3) is used in the pharmaceu...
What are the main uses of Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) (CAS: 385815-83-8)?
Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) is primarily used in or...
Is 2-Bromo-5-nitrofuran (CAS: 823-73-4) safe?
2-Bromo-5-nitrofuran (CAS: 823-73-4) is generally considered safe when handled w...
How should 5-Bromo-2,3,4-trifluorobenzoic acid (CAS: 212631-85-1) be stored?
5-Bromo-2,3,4-trifluorobenzoic acid should be stored in a cool, dry place away f...
What are the main uses of Zinc bis(aminoacetate) (CAS: 7214-08-6)?
Zinc bis(aminoacetate) (CAS: 7214-08-6) is primarily used in the pharmaceutical ...
How should Adamantan-1-ylmethanol (CAS: 770-71-8) be stored?
Adamantan-1-ylmethanol should be stored in a cool, dry, and well-ventilated plac...
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.











![(2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol structure (2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol structure](https://static.chemtradehub.com/structs/54-/54-28-4-155c.webp)

![[4-(Hydroxymethyl)phenyl]acetic acid structure [4-(Hydroxymethyl)phenyl]acetic acid structure](https://static.chemtradehub.com/structs/734/73401-74-8-5a54.webp)
