Molecular dynamics simulation of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO

Mancera, Ricardo L.; Chalaris, Michail; Refson, Keith; Samios, Jannis

doi:10.1039/b308989d

Cited by 73 publications

(50 citation statements)

References 65 publications

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“…This strengthening of the water-water hydrogen bonds in the presence of DMSO was also concluded by Mancera et al from the temperature dependence of the properties of a dilute DMSO solution. 50 With increasing DMSO mole fraction even the water-DMSO g OO (r) function becomes more structured, its first peak gets higher and a second peak emerges around 5.5 Å, indicating, in accordance with earlier claims, 24,27,28 that even water-DMSO hydrogen bonding becomes stronger with increasing DMSO content. Finally, the comparison of the DMSO-DMSO oxygen-oxygen radial distribution function also becomes more structured as the DMSO mole fraction is increased.…”

Section: Radial Distribution Functionssupporting

confidence: 82%

“…Molecular dynamics simulations of water- DMSO mixtures, containing 10,20,30,40,50, 60, 70, 80, and 90 mol% DMSO, respectively, have been performed on the isothermalisobaric (N,p,T) ensemble at T = 298 K and at the pressure equal to the experimental vapor pressure at each mixture composition. In addition, simulations of the two neat systems have also been performed for reference.…”

Section: Introductionmentioning

confidence: 99%

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The local environment of the molecules in water–DMSO mixtures, as seen from computer simulations and Voronoi polyhedra analysis

Idriss

Marekha

Киселев

et al. 2015

Phys. Chem. Chem. Phys.

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Running title: Voronoi analysis of water-DMSO mixtures * Electronic mail: nacer.idrissi@univ-lille1.fr (A.I), pali@chem.elte.hu (P. J.) 2 Graphical and textual abstract for the contents page:The local structure of DMSO-water mixtures is studied by computer simulation and Voronoi analysis 3 AbstractMolecular dynamics simulations of water- DMSO mixtures, containing 10,20,30,40,50, 60, 70, 80, and 90 mol% DMSO, respectively, have been performed on the isothermalisobaric (N,p,T) ensemble at T = 298 K and at the pressure equal to the experimental vapor pressure at each mixture composition. In addition, simulations of the two neat systems have also been performed for reference. The potential models used in the simulations are known to excellently reproduce the mixing properties of these compounds. The simulation results have been analyzed in detail by means of the Voronoi polyhedra (VP) of the molecules.Distributions of the VP volume and asphericity parameter as well as that of the radius of the spherical intermolecular voids have been calculated. Detailed analyses of these distributions have revealed that both molecules prefer to be in an environment consisting of both types of molecules, but the affinity of DMSO for mixing with water is clearly stronger than that of water for mixing with DMSO. As a consequence, the dilution of the two neat liquids by the other component has been found to follow different mechanisms: when DMSO is added to neat water small domains of neat-like water persist up to the equimolar composition, whereas no such domains are found when neat DMSO is diluted by water. The observed behavior is also in line with the fact that the main thermodynamic driving force behind the full miscibility of water and DMSO is the energy change accompanying their mixing, and that the entropy change accompanying this mixing is negative in systems of low, and positive in systems of high DMSO mole fractions. Finally, we have found a direct evidence for the existence of strong hydrogen bonded complexes formed by one DMSO and two water molecules, but it has also been shown that these complexes are in equilibrium with single (monomeric) water and DMSO molecules in the mixed systems.4

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Section: Radial Distribution Functionssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

The local environment of the molecules in water–DMSO mixtures, as seen from computer simulations and Voronoi polyhedra analysis

Idriss

Marekha

Киселев

et al. 2015

Phys. Chem. Chem. Phys.

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“…11 Structural studies of DMSO as pure liquid and as a component of mixtures have been performed by diffraction as well as computational simulation. [12][13][14][15][16][17][18][19][20] It is a polar aprotic liquid widely used as organic solvent for both polar and nonpolar molecules with numerous applications in many branches of chemical and biochemical sciences. 21,22 Gaseous DMSO adopts a pyramidal C s geometry by virtue of a lone pair of electrons present in sulphur with the SO polar group on an edge of the pyramid.…”

Section: Introductionmentioning

confidence: 99%

A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

Cordeiro

Soper²

2013

The Journal of Chemical Physics

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Articles you may be interested inThe solvation of N-methylformamide (NMF) by dimethylsulfoxide (DMSO) in a 20% NMF/DMSO liquid mixture is investigated using a combination of neutron diffraction augmented with isotopic substitution and Monte Carlo simulations. The aim is to investigate the solute-solvent interactions and the structure of the solution. The results point to the formation of a hydrogen bond (H-bond) between the H bonded to the N of the amine group of NMF and the O of DMSO particularly strong when compared with other H-bonded liquids. Moreover, a second cooperative H-bond is identified with the S atom of DMSO. As a consequence of these H-bonds, molecules of NMF and DMSO are rather rigidly connected, establishing very stable dimmers in the mixture and very well organized first and second solvation shells.

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“…Since the aggregates due to hydrophobic interactions in aqueous environment are more sensitive to temperature and more unstable than the aggregates of water-water around the hydrophobic moieties, in turns, than that of around hydrophilic centers and in normal water [13][14][15] , the greater expansibility of the former would be expected. …”

Section: Apparent Molar Expansion and Expansibilitymentioning

confidence: 99%

Volumetric Studies of Sodium Dodecyl Sulphate in Aqueous and Aqueous Amino Acid Solutions

Khatun¹,

Islam²

2012

Orientjchem.

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The volumetric studies on the binary aqueous solutions of sodium dodecyl sulphate (SDS) and ternary SDS-amino acid-water systems have been carried out as a function of concentration and at 15, 20 , 25 , 30 , 35 , 40 , 45 and 50 °C . In this study the variation of apparent molar volume (φ ν ) of SDS was observed in the low concentration region. The limiting apparent molar volume (φ 0 ν ) values of SDS in aqueous amino acid solutions are greater than those in water and increase with the concentration at all the studied temperatures. The greater φ 0 ν value in amino acid solution has been demonstrated strong ion-ion interactions in the ternary system. Apparent molar expansions (Φ E ) in aqueous solution and ternary SDS-amino acid-water systems are very sensitive to hydrophobic and hydrophilic solute-solute interactions. Expansibility, α and apparent molar expansion, Φ E reflect from the same structural alteration in the solutions. In our investigation, critical micelle concentration (c.m.c) of SDS at various SDS-amino acid-water systems also determined by apparent molar volume (φ ν ). Among various physical parameters, apparent molar volume, limiting apparent molar volume, Apparent molar expansion has been recognized as a quantity that is sensitive to structural changes occurring in solutions.

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Molecular dynamics simulation of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO

Cited by 73 publications

References 65 publications

The local environment of the molecules in water–DMSO mixtures, as seen from computer simulations and Voronoi polyhedra analysis

The local environment of the molecules in water–DMSO mixtures, as seen from computer simulations and Voronoi polyhedra analysis

A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

Volumetric Studies of Sodium Dodecyl Sulphate in Aqueous and Aqueous Amino Acid Solutions

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