Molecular dynamics simulations of the water adsorption around malonic acid aerosol models

Literature Information

Publication Date 2013-05-02
DOI 10.1039/C3CP50608H
Impact Factor 3.676
Authors

Sylvain Picaud


View Original

Abstract

Water nucleation around a malonic acid aggregate has been studied by means of molecular dynamics simulations in the temperature and pressure range relevant for atmospheric conditions. Systems of different water contents have been considered and a large number of simulations have allowed us to determine the phase diagram of the corresponding binary malonic acid–water systems. Two phases have been evidenced in the phase diagrams corresponding either to water adsorption on a large malonic acid grain at low temperatures, or to the formation of a liquid-like mixed aggregate of the two types of molecules, at higher temperatures. Finally, the comparison between the phase diagrams simulated for malonic acid–water and oxalic acid–water mixtures emphasizes the influence of the O : C ratio on the hydrophilic behavior of the aerosol, and thus on its ability to act as a cloud condensation nucleus, in accordance with recent experimental conclusions.

Related Literature

On the viability of cyclometalated Ru(ii) complexes as dyes in DSSC regulated by COOH group, a DFT study

Jian Wang, Fu-Quan Bai, Lu Feng, Hong-Xing Zhang, Qing-Jiang Pan

2010-11-23 Paper

DOI: 10.1039/C0CP01556C

Are dopant-stabilized visible light-responsive photocatalysts efficient and stable?

Amutha Ramakrishnan, Yoshihumi Kusumoto

2010-10-13 Communication

DOI: 10.1039/C0CP01033B

Detailed product analysis during the low temperature oxidation of n-butane

Olivier Herbinet, Frédérique Battin-Leclerc, Sarah Bax, Hervé Le Gall, Pierre-Alexandre Glaude, René Fournet, Zhongyue Zhou, Liulin Deng, Huijun Guo, Mingfeng Xie, Fei Qi

2010-10-28 Paper

DOI: 10.1039/C0CP00539H

Front cover

Cover

DOI: 10.1039/C0CP90115F

Back matter

Front/Back Matter

DOI: 10.1039/C0CP90138E

Angular distributions and angular momentum alignment of O(3PJ) atoms formed in the photolysis of O2via the Herzberg continuum

Dmitri Chestakov, Wim J. van der Zande, David H. Parker, Claire Vallance

2010-11-16 Paper

DOI: 10.1039/C0CP01645D

In situ X-ray probing reveals fingerprints of surface platinum oxide

Daniel Friebel, Daniel J. Miller, Christopher P. O’Grady, Toyli Anniyev, John Bargar, Uwe Bergmann, Hirohito Ogasawara, Kjartan Thor Wikfeldt, Lars G. M. Pettersson, Anders Nilsson

2010-11-09 Paper

DOI: 10.1039/C0CP01434F

Can Na2[B12H12] be a decomposition product of NaBH4?

Riccarda Caputo, Sebastiano Garroni, David Olid, Francesc Teixidor, Santiago Suriñach, Maria Dolors Baró

2010-10-21 Paper

DOI: 10.1039/C0CP00877J

Structure and dynamics of the Zr4+ ion in water

Christoph B. Messner, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode

2010-11-22 Paper

DOI: 10.1039/C0CP01330G

Water as a solute: competitive shell formation in (He,Ne) mixed microdroplets

F. Marinetti, F. A. Gianturco

2010-11-30 Paper

DOI: 10.1039/C0CP01342K

You might also like

Compound Q&A

What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?

(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...

951233-61-7(5-Sulfamoyl-3-pyrid...
Compound Q&A

How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?

Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...

1942858-50-5Benzyl 2-methyl-2-(m...
Compound Q&A

What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?

When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...

209353-22-08-Fluoroquinolin-6-o...
Compound Q&A

What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?

1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...

129316-09-21,3-Dibromo-5-(2-met...
Compound Q&A

What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?

Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...

174726-87-5Ethyl 7-chloro-4-oxo...
Compound Q&A

What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?

When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...

23290-26-8Delta-7-Avenasterol
872992-20-6N-({(5R)-3-[3-Fluoro...
Compound Q&A

What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?

When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...

79099-00-62-Methyl-2-propanyl ...
Compound Q&A

What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?

N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...

65542-24-7N-Methyl-4-chloroben...
Compound Q&A

Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?

[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...

27306-90-7[2-(Dodecyloxy)ethox...

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 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.