Preferential solvation and ion association properties in aqueous dimethyl sulfoxide solutions

Literature Information

Publication Date 2016-10-31
DOI 10.1039/C6CP05909K
Impact Factor 3.676
Authors

Anand Narayanan Krishnamoorthy, Johannes Zeman, Christian Holm, Jens Smiatek


View Original

Abstract

We study the solvation and the association properties of ion pairs in aqueous dimethyl sulfoxide (DMSO) solution by atomistic molecular dynamics (MD) simulations. The ion pair is composed of two lithium and a single sulfonated diphenyl sulfone ion whose properties are studied under the influence of different DMSO concentrations. For increasing mole fractions of DMSO, we observe a non-ideal behavior of the solution as indicated by the derivatives of the chemical activity. Our findings are complemented by dielectric spectra, which also verify a complex DMSO–water mixing behavior. In agreement with these results, further simulation outcomes reveal an aqueous homoselective solvation of the ion species which fosters the occurrence of pronounced ion association constants at higher DMSO mole fractions. The consequences of this finding are demonstrated by lower ionic conductivities for increasing concentrations of DMSO.

Related Literature

Noble metal catalyzed preparation of Ni2P/α-Al2O3

Xuguang Liu, Lei Xu

2013-04-30 Paper

DOI: 10.1039/C3CP51170G

Front cover

Cover

DOI: 10.1039/C3CP90072J

Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

Diego R. Alcoba, Luis Lain, Alicia Torre, Ofelia B. Oña, Eduardo Chamorro

2013-04-19 Paper

DOI: 10.1039/C3CP50736J

Study on electrochemiluminescence spectra of ZnO flakes

Lei Wang, Qiaoli Yue, Haibo Li, Shuling Xu, Jifeng Liu

2013-04-26 Communication

DOI: 10.1039/C3CP51240A

Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH3, CCH, CHCH2, F, and OH)

Jien-Lian Chen, Chang-Yu Yang, Hsiao-Jing Lin, Wei-Ping Hu

2013-04-11 Paper

DOI: 10.1039/C3CP50447F

Calculation of arrangement of oxygen ions and vacancies in double perovskite GdBaCo2O5+δ by first-principles DFT with Monte Carlo simulations

Hiromasa Shiiba, Toshihiro Kasuga, Robin W. Grimes, John A. Kilner

2013-04-22 Paper

DOI: 10.1039/C3CP50316J

The detailed characterization of electrochemically switchable molecular assemblies on silicon electrodes

Simone Ciampi, Michael James, Moinul H. Choudhury, Nadim A. Darwish, J. Justin Gooding

2013-05-02 Paper

DOI: 10.1039/C3CP50355K

Charge transport study of high mobility polymer thin-film transistors based on thiophene substituted diketopyrrolopyrrolecopolymers

Tae-Jun Ha, Prashant Sonar, Ananth Dodabalapur

2013-04-11 Paper

DOI: 10.1039/C3CP51478A

Polymorphism in porphyrin monolayers: the relation between adsorption configuration and molecular conformation

Michiel J. J. Coenen, Duncan den Boer, Fieke J. van den Bruele, Thomas Habets, Koen A. A. M. Timmers, Minko van der Maas, Tony Khoury, Dwi Panduwinata, Maxwell J. Crossley, Jeffrey R. Reimers, Willem J. P. van Enckevort, Bas L. M. Hendriksen, Johannes A. A. W. Elemans, Sylvia Speller

2013-04-08 Paper

DOI: 10.1039/C3CP50829C

Stretching single atom contacts at multiple subatomic step-length

Yi-Min Wei, Jing-Hong Liang, Zhao-Bin Chen, Xiao-Shun Zhou, Bing-Wei Mao, Oscar A. Oviedo, Ezequiel P. M. Leiva

2013-03-27 Paper

DOI: 10.1039/C3CP50473E

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

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.