Preferential Solvation of Phenol in Binary Solvent Mixtures. A Molecular Dynamics Study

Dahlberg, Martin; Laaksonen, Aatto

doi:10.1021/jp056463e

Cited by 7 publications

(3 citation statements)

References 43 publications

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“…If the interaction of the cosolvent with cation (or anion) was significantly stronger than that of the cosolvent with anion (or cation), preferential interaction of cation (or anion) with the solvent will be defined. It should be pointed out that this concept is different from the preferential solvation frequently reported in the literature, where preferential solvation was usually used to indicate that an ion was more strongly solvated by which solvent in a binary solvent mixture. By using this definition, it is clear that there was a significantly preferential interaction between anions of the ILs and water, but neither the IL anions nor their cations preferentially interacted with DMSO.…”

Section: Resultsmentioning

confidence: 97%

Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H₂O? A Comparative Study from MD Simulation

Zhang¹,

Wang²,

Li³

et al. 2015

J. Phys. Chem. B

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Recently, some binary ionic liquid (IL)/cosolvent systems have shown better performance than the pure ILs in fields such as CO2 absorption, catalysis, cellulose dissolution, and electrochemistry. However, interactions of ILs with cosolvents are still not well understood at the molecular level. In this work, H2O and DMSO were chosen as the representative protic and aprotic solvents to study the effect of cosolvent nature on solvation of a series of ILs by molecular dynamics simulations and quantum chemistry calculations. The concept of preferential interaction of ions was proposed to describe the interaction of cosolvent with cation and anion of the ILs. By comparing the interaction energies between IL and different cosolvents, it was found that there were significantly preferential interactions of anions of the ILs with water, but the same was not true for the interactions of cations/anions of the ILs with DMSO. Then, a detailed analysis and comparison of the interactions in IL/cosolvent systems, hydrogen bonds between cations and anions of the ILs, and the structure of the first coordination shells of the cations and the anions were performed to reveal the existing state of ions at different molar ratios of the cosolvent to a given IL. Furthermore, a systematic knowledge for the solvation of ions of the ILs in DMSO was given to understand cellulose dissolution in IL/cosolvent systems. The conclusions drawn from this study may provide new insight into the ionic solvation of ILs in cosolvents, and motivate further studies in the related applications.

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Section: Resultsmentioning

confidence: 97%

Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H₂O? A Comparative Study from MD Simulation

Zhang¹,

Wang²,

Li³

et al. 2015

J. Phys. Chem. B

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“…We have studied preferential solvation of phenol in equimolar water/acetonitrile and water/ethanol mixtures (Dahlberg & Laaksonen, 2006). In this work we introduce a special "difference spatial distribution function" (ΔSDF) to illustrate the excess densities over the cosolvents in preferential solvation locations around the phenol molecule in these two solvent mixtures.…”

Section: Solvation In Mixed Solventsmentioning

confidence: 99%

M.DynaMix Studies of Solvation, Solubility and Permeability

Laaksonen¹,

Lyubartsev²,

Mocci³

2012

Molecular Dynamics - Studies of Synthetic and Biological Macromolecules

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Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This second book begins with an introduction of molecular dynamics simulations to macromolecules and then illustrates the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules, plasmas, and nanomachines. Coverage of this book includes: Complex formation and dynamics of polymers Dynamics of lipid bilayers, peptides, DNA, RNA, and proteins Complex liquids and plasmas Dynamics of molecules on surfaces Nanofluidics and nanomachines How to referenceIn order to correctly reference this scholarly work, feel free to copy and paste the following:

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“…As the PS of solutes in the kind of W–OS and OS–OS mixtures that are used as mobile phases in RPLC, HILIC, and NPLC has been reported for decades, − the PS of analytes in the bulk liquid mobile phase is probably the rule rather than the exception. In the chromatographic literature, the consequences of PS have only been considered for solvatochromic indicators. , Their PS is viewed as problematic because it compromises their ability to reflect bulk liquid properties, specifically the elution strength of the mobile phase.…”

Section: Introductionmentioning

confidence: 99%

The Solvation Shell of Small Solutes in Aqueous–Organic Solvent Mixtures and Its Implications for Reversed-Phase Liquid Chromatography

Steinhoff,

Höltzel,

Tallarek

2023

J. Phys. Chem. B

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Reversed-phase liquid chromatography (RPLC) operates with water–organic solvent (W–OS) mobile phases where preferential solvation (PS) of solutes is likely. To investigate the relevance of the solute solvation shell in the mobile phase for RPLC retention, we combine data from molecular dynamics simulations of small, neutral solutes (six analytes and two dead time markers) in W–methanol (MeOH) and W–acetonitrile (ACN) mixtures with corresponding retention data obtained on an RPLC column over a wide range of W/OS ratios. Data derived from Kirkwood–Buff integrals show PS by the OS for analytes vs low or negative PS for dead time markers. W–ACN mixtures generate a higher amount of PS than W–MeOH mixtures, which contributes to the higher eluent strength of ACN in RPLC. Difference spatial distribution functions reveal anisotropic solvation shells with OS excess at hydrocarbon elements and W excess at functional groups, predicting that retention by the hydrophobic stationary phase is favored by hydrocarbon elements and limited by functional groups. Analysis of solute–solvent hydrogen bonds pinpoints the hydrogen-bond requirements toward W as the retention-limiting factor. The relation between the solute solvation shell and retention confirms the importance of W–OS and solute–W hydrogen bonding for RPLC retention.

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Preferential Solvation of Phenol in Binary Solvent Mixtures. A Molecular Dynamics Study

Cited by 7 publications

References 43 publications

Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H₂O? A Comparative Study from MD Simulation

Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H₂O? A Comparative Study from MD Simulation

M.DynaMix Studies of Solvation, Solubility and Permeability

The Solvation Shell of Small Solutes in Aqueous–Organic Solvent Mixtures and Its Implications for Reversed-Phase Liquid Chromatography

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Preferential Solvation of Phenol in Binary Solvent Mixtures. A Molecular Dynamics Study

Cited by 7 publications

References 43 publications

Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H2O? A Comparative Study from MD Simulation

Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H2O? A Comparative Study from MD Simulation

M.DynaMix Studies of Solvation, Solubility and Permeability

The Solvation Shell of Small Solutes in Aqueous–Organic Solvent Mixtures and Its Implications for Reversed-Phase Liquid Chromatography

Contact Info

Product

Resources

About

Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H₂O? A Comparative Study from MD Simulation

Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H₂O? A Comparative Study from MD Simulation