Detailed insight into the hydrogen bonding interactions in acetone–methanol mixtures. A molecular dynamics simulation and Voronoi polyhedra analysis study

Idriss, Hicham; Polok, Kamil; Gadomski, W.; Vyalov, I.; Agapov, Alexander L.; Киселев, М. Г.; Barj, M.; Jedlovszky, Pál

doi:10.1039/c2cp24101c

Cited by 26 publications

(42 citation statements)

References 36 publications

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“…9 on the example of the 20% DMSO system. It should also be noted that the obtained P(R) distributions differ again considerably from what was seen in methanol-acetone mixtures, 52 where the distribution turned out to be of a simple Gaussian shape at any composition, and only the peak of the Gaussian shifted gradually with changing composition (see Fig. 6 of Ref.…”

Section: Intermolecular Voidsmentioning

confidence: 69%

“…Clearly, the aforementioned difference between the set of P(V) distributions obtained here and those obtained previously in methanol-acetone mixtures is the presence of these two peaks here and their lack in methanol-acetone mixtures. 52 As it was shown previously, the miscibility of water and DMSO is of energetic origin, i.e., the excess energy accompanying their mixing is negative. 31 On the other hand, the mixing of methanol and acetone is driven by the increase of the entropy, while the energy change corresponding to this mixing is positive.…”

Section: Volume Distribution the Volume Distributions Of The Voronoimentioning

confidence: 82%

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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: Intermolecular Voidsmentioning

confidence: 69%

Section: Volume Distribution the Volume Distributions Of The Voronoimentioning

confidence: 82%

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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“…2,3 The non-ideal mixing of these components is a macroscopic reflection of the fact that both molecules show self-association behavior in their mixtures, which leads to the occurrence of microheterogeneities in these systems. [4][5][6] In a recent study we have shown that the self-association of the like molecules in these systems originates from the fact that the mixing of acetone with methanol is an energetically unfavorable process, and the full miscibility of the two molecules is primarily governed by the entropy gain of ideal mixing. 7 In contrast to their bulk phase properties, little is known, however, about the surface of acetone-methanol mixtures.…”

Section: Introductionmentioning

confidence: 99%

Properties of the liquid–vapor interface of acetone–methanol mixtures, as seen from computer simulation and ITIM surface analysis

Idrissi

Hantal

Jedlovszky

2015

Phys. Chem. Chem. Phys.

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Graphical and textual abstract for the contents page:Intrinsic surface of acetone-methanol mixtures is studied by computer simulation and ITIM However, similarly to the bulk liquid phase, both molecules exhibit a marked tendency for self-association within the surface layer. Surface orientations are found to be composition independent; all the preferred orientations of both molecules correspond to the same alignment of the molecular dipole vector, which is nearly parallel with the macroscopic surface plane, declining only 10-20 o from it towards the vapor phase. Surface properties are thus primarily governed by dipolar interactions, whereas hydrogen bonding within the surface layer, which decreases steadily with increasing acetone mole fraction, plays only a minor role in this respect.4

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“…Further, as a potential Hacceptor, acetone is miscible in any ratio with water as well as other hydrogen bonding liquids, such as small alcohols. Because of its importance the properties of acetone have been investigated in detail in different systems by a variety of experimental methods [1][2][3][4][5][6][7][8][9][10][11][12], and these investigations were well complemented by numerous computer simulation studies of neat bulk liquid acetone [13][14][15][16][17], mixtures of acetone in various proportions with water [18][19][20][21][22][23][24][25][26][27], with other solvents [28][29][30][31][32][33] and solvent mixtures [34], adsorption layer of acetone at the surface of ice [35,36], and aqueous acetone nanoclusters [37].…”

Section: Introductionmentioning

confidence: 99%

Properties of the intrinsic surface of liquid acetone, as seen from computer simulations

2014

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Detailed insight into the hydrogen bonding interactions in acetone–methanol mixtures. A molecular dynamics simulation and Voronoi polyhedra analysis study

Cited by 26 publications

References 36 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

Properties of the liquid–vapor interface of acetone–methanol mixtures, as seen from computer simulation and ITIM surface analysis

Properties of the intrinsic surface of liquid acetone, as seen from computer simulations

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