Structure of the hydrated Ca2+ and Cl−: Combined X-ray absorption measurements and QM/MM MD simulations study

Literature Information

Publication Date 2010-07-29
DOI 10.1039/C0CP00136H
Impact Factor 3.676
Authors

Anan Tongraar


View Original

Abstract

A combination of X-ray absorption spectroscopy (XAS) measurements and quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations has been applied to elucidate detailed information on the hydration structures of Ca2+ and Cl−. The XAS spectra (extended X-ray absorption fine structure, EXAFS, and X-ray absorption near-edge structure, XANES) measured from aqueous CaCl2 solution were analyzed and compared to those generated from snapshots of QM/MM MD simulations of Ca2+ and Cl− in water. With regard to this scheme, the simulated QM/MM–EXAFS and QM/MM–XANES spectra, which correspond to the local structure and geometrical arrangement of the hydrated Ca2+ and Cl− at molecular level show good agreement with the experimentally observed EXAFS and XANES spectra. From the analyses of the simulated QM/MM–EXAFS spectra, the hydration numbers for Ca2+ and Cl− were found to be 7.1 ± 0.7 and 5.1 ± 1.3, respectively, compared to the corresponding values of 6.9 ± 0.7 and 6.0 ± 1.7 derived from the measured EXAFS data. In particular for XANES results, it is found that ensemble averages derived from the QM/MM MD simulations can provide reliable QM/MM–XANES spectra, which are strongly related to the shape of the experimental XANES spectra. Since there is no direct way to convert the measured XANES spectrum into details relating to geometrical arrangement of the hydrated ions, it is demonstrated that such a combined technique of XAS experiments and QM/MM MD simulations is well-suited for the structural verification of aqueous ionic solutions.

Related Literature

Synchrotron high energy X-ray methods coupled to phase sensitive analysis to characterize aging of solid catalysts with enhanced sensitivity

Mark A. Newton, Marco Di Michiel, Songhak Yoon, Gian Luca Chiarello, Santhosh Kumar Matam, Myriam H. Aguirre, Anke Weidenkaff, Fei Wen, Jürgen Gieshoff

2013-04-26 Paper

DOI: 10.1039/C3CP44638G

Oxidation stages of Ni electrodes in solid oxidefuel cell environments

Farid El Gabaly, Kevin F. McCarty, Hendrik Bluhm, Anthony H. McDaniel

2013-04-18 Paper

DOI: 10.1039/C3CP50366F

The behavior and origin of the excess wing in DEET (N,N-diethyl-3-methylbenzamide)

S. Hensel-Bielowka, J. R. Sangoro, Z. Wojnarowska, M. Paluch

2013-04-15 Paper

DOI: 10.1039/C3CP50975C

Physical and chemical transformations of highly compressed carbon dioxide at bond energies

Choong-Shik Yoo

2013-03-21 Perspective

DOI: 10.1039/C3CP50761K

New Li-doped fullerene-intercalated phthalocyanine covalent organic frameworks designed for hydrogen storage

Jing-Hua Guo, Yoshiyuki Miyamoto

2013-04-23 Paper

DOI: 10.1039/C3CP50492A

Chronoamperometric study of membrane electrode assembly operation in continuous flow photoelectrochemical water splitting

Jan Rongé, Dorien Nijs, Stef Kerkhofs, Kasper Masschaele, Johan A. Martens

2013-04-11 Paper

DOI: 10.1039/C3CP50890K

Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra

Jean-François Greisch, Michael E. Harding, Mattias Kordel

2013-03-27 Paper

DOI: 10.1039/C3CP44362K

An all-cotton-derived, arbitrarily foldable, high-rate, electrochemical supercapacitor

Jiangli Xue, Yang Zhao, Huhu Cheng, Chuangang Hu, Yue Hu, Yuning Meng, Huibo Shao, Zhipan Zhang, Liangti Qu

2013-04-15 Communication

DOI: 10.1039/C3CP51571K

C60fullerene aggregation in aqueous solution

Yuriy I. Prylutskyy, Anatoly S. Buchelnikov, Dmitry P. Voronin, Viktor V. Kostjukov, Uwe Ritter, John A. Parkinson, Maxim P. Evstigneev

2013-04-16 Paper

DOI: 10.1039/C3CP50187F

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.