Water–carbon interactions III: The influence of surface and fluid impurities

Literature Information

Publication Date 2004-03-25
DOI 10.1039/B312740K
Impact Factor 3.676
Authors

R. L. Jaffe


View Original

Abstract

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

Refolding effects of partially immiscible ammonium-based ionic liquids on the urea-induced unfolded lysozyme structure

Meena Bisht, Awanish Kumar, Pannuru Venkatesu

2016-04-08 Communication

DOI: 10.1039/C6CP01022A

Defect passivation induced strong photoluminescence enhancement of rhombic monolayer MoS2

Weitao Su, Long Jin, Xiaodan Qu, Dexuan Huo, Li Yang

2016-04-25 Paper

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

2016-04-05 Paper

DOI: 10.1039/C6CP01418F

Origin-independent two-photon circular dichroism calculations in coupled cluster theory

Daniel H. Friese, Christof Hättig, Antonio Rizzo

2016-05-03 Paper

DOI: 10.1039/C6CP01653G

Defect-engineered graphene chemical sensors with ultrahigh sensitivity

Geonyeop Lee, Gwangseok Yang, Ara Cho, Jeong Woo Han, Jihyun Kim

2015-12-08 Paper

DOI: 10.1039/C5CP04422G

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

2016-04-25 Communication

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

2016-03-16 Paper

DOI: 10.1039/C5CP07304A

You might also like

Compound Q&A

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) ...

265652-39-94-Bromo-3-methyl-2-t...
Compound Q&A

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...

136779-26-5(2S,5S,2'S,5'S)-1,1'...
Compound Q&A

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...

1214910-61-8Ethyl 2-(2-bromo-5-f...
Compound Q&A

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...

4792-30-74-Methyl-2-benzofura...
Compound Q&A

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...

936498-04-34,6-Dichloroquinolin...
Compound Q&A

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...

385815-83-8Chloro[tris(para-tri...
Compound Q&A

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...

823-73-42-Bromo-5-nitrofuran
Compound Q&A

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...

212631-85-15-Bromo-2,3,4-triflu...
Compound Q&A

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 ...

7214-08-6Zinc bis(aminoacetat...
Compound Q&A

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...

770-71-8Adamantan-1-ylmethan...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.