Activated carbon immersed in water—the origin of linear correlation between enthalpy of immersion and oxygen content studied by molecular dynamics simulation

Literature Information

Publication Date 2010-07-29
DOI 10.1039/C003894F
Impact Factor 3.676
Authors

Artur P. Terzyk, Piotr A. Gauden, Sylwester Furmaniak, Radosław P. Wesołowski, Piotr Kowalczyk


View Original

Abstract

First Molecular Dynamics simulation results of activated carbon immersion in water are reported. Using a Virtual Porous Carbon Model of “soft” carbon the influence of surface oxygen content, distribution of groups and micropore diameter on the enthalpy of immersion is studied. The empirical relation between enthalpy and concentration of surface groups (as well as polar surface area) is reproduced by molecular simulation results. It is shown that for strongly hydrophobic carbons immersed in water, the water–vapour interface inside pores appears. This interface vanishes with the rise in content of surface oxygen. We discuss some nuances of the interfacial region using proximal distribution functions and hydrogen bonds statistics. Finally we conclude that the mechanism of immersion process is in accordance with Pratt–Chandler theory of hydrophobic interactions.

Related Literature

Kinetics of the chemically activated HSO5 radical under atmospheric conditions – a master-equation study

Núria González-García, Matthias Olzmann

2010-08-16 Paper

DOI: 10.1039/C0CP00284D

Response of CPO-27-Ni towards CO, N2 and C2H4

Sachin Chavan, Francesca Bonino, Jenny G. Vitillo, Elena Groppo, Carlo Lamberti, Pascal D. C. Dietzel, Adriano Zecchina, Silvia Bordiga

2009-09-08 Paper

DOI: 10.1039/B907258F

2H and 19F solid-state NMR studies of the ionic liquid [C2Py][BTA]-d10 confined in mesoporous silica materials

Maria Waechtler, Martin Sellin, Annegret Stark, Dilek Akcakayiran, Gerhard Findenegg, Anna Gruenberg, Hergen Breitzke, Gerd Buntkowsky

2010-08-16 Paper

DOI: 10.1039/B926836G

Insights into the roles of organic coating in tuning the defect chemistry of monodisperse TiO2nanocrystals for tailored properties

Liping Li, Guangshe Li, Jiaoxing Xu, Jing Zheng, Wenming Tong, Wanbiao Hu

2010-07-26 Paper

DOI: 10.1039/C004282J

PELDOR study of conformations of double-spin-labeled single- and double-stranded DNA with non-nucleotide inserts

Nikita A. Kuznetsov, Alexandr D. Milov, Vladimir V. Koval, Rimma I. Samoilova, Yuri A. Grishin, Dmitry G. Knorre, Yuri D. Tsvetkov, Olga S. Fedorova, Sergei A. Dzuba

2009-05-27 Paper

DOI: 10.1039/B904873A

Fluorescence of sanguinarine: spectral changes on interaction with amino acids

Marika Janovská, Martin Kubala, Vilím Šimánek, Jitka Ulrichová

2010-08-03 Paper

DOI: 10.1039/B925828K

The influence of resonant absorption and heating on the equilibrium size of aqueous-solute aerosol droplets

Rachael E. H. Miles, Marc Guillon, Laura Mitchem, David McGloin, Jonathan P. Reid

2009-06-18 Paper

DOI: 10.1039/B904690A

You might also like

Compound Q&A

What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?

When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...

71193-32-32-Chloro-1,2-bis(4-m...
Compound Q&A

What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?

4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...

224789-26-84-Ethoxy-3-(5-methyl...
Compound Q&A

How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?

Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...

2681-55-2Methyl 3-Oxo-4-Andro...
Compound Q&A

What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?

(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...

909725-61-7(R)-3-Amino-4-(3-hex...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?

2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...

1254120-14-32-Methyl-2-propanyl ...
Compound Q&A

Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?

There are alternative reagents that can be used in synthesis instead of (E)-4-(t...

135355-96-3(E)-4-(tert-Butoxy)-...
Compound Q&A

What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?

[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...

121202-20-8[2-(3-Chlorophenyl)-...
166249-17-8Methyl (2S)-[(4S)-2,...
Compound Q&A

What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?

The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...

42865-19-01-Bromo-2-isocyanato...
Compound Q&A

What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?

4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...

147065-06-34-Nitro-D-phenylalan...

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.