Binary structure and dynamics of the hydrogen bonds in the hydration shells of ions

Literature Information

Publication Date 2021-04-16
DOI 10.1039/D0CP06397E
Impact Factor 3.676
Authors

Yonghui Zeng, Yunzhe Jia, Tianying Yan, Wei Zhuang


View Original

Abstract

Ion-specific effects of cations (Li+, Na+, K+, Mg2+, Ca2+) and anions (F−, Cl−) on the hydrogen bond structure and dynamics of the coordination waters in the hydration shells have been studied using molecular dynamics simulations. Our simulations indicate that the hydrogen bonds between the first and second hydration shell waters show binary structural and dynamic properties. The hydrogen bond with a first shell water as the donor (HD) is strengthened, while those with a first shell water as the acceptor (HA) are weakened. For a hydrated anion, this binary effect reverses, but is less significant. This ion-specific binary effect correlates with the size and the valence of the ion, and is more significant for the strong kosmotropic ions of high charge density.

Related Literature

Surface directed reversible imidazole ligation to nickel(ii) octaethylporphyrin at the solution/solid interface: a single molecule level study

Goutam Nandi, Bhaskar Chilukuri, K. W. Hipps, Ursula Mazur

2016-07-15 Paper

DOI: 10.1039/C6CP04454A

Endohedral C3 Ca@B39+ and C2 Ca@B39+: axially chiral metalloborospherenes based on B39−

Ting Gao, Wen-Juan Tian, Hui Bai, Su-Yan Zhang, Hai-Ru Li, Chang-Qing Miao, Yue-Wen Mu, Hai-Gang Lu, Si-Dian Li

2015-07-06 Communication

DOI: 10.1039/C5CP03178H

Phase field modelling of spinodal decomposition in the oil/water/asphaltene system

Bjørn Kvamme

2015-07-06 Paper

DOI: 10.1039/C5CP02357B

Dynamics of a plasmon-activated p-mercaptobenzoic acid layer deposited over Au nanoparticles using time-resolved SERS

Gina Smith, Jean-Sébastien Girardon, Jean-François Paul, Elise Berrier

2016-04-26 Paper

DOI: 10.1039/C6CP02353C

What is the thermal conductivity limit of silicon germanium alloys?

Yongjin Lee, Alexander J. Pak, Gyeong S. Hwang

2016-07-05 Communication

DOI: 10.1039/C6CP04388G

Formation mechanisms and yields of small imidazoles from reactions of glyoxal with NH4+ in water at neutral pH

A. Maxut, B. Nozière, B. Fenet, H. Mechakra

2015-07-03 Paper

DOI: 10.1039/C5CP03113C

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

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.