On the composition dependence of thermodynamic, dynamic and dielectric properties of water-dimethyl sulfoxide model mixtures. NPT molecular dynamics simulation results

Gujt, Jure; Vargas, Ernesto; Pusztai, László; Pizio, Orest

doi:10.1016/j.molliq.2016.09.024

Cited by 19 publications

(27 citation statements)

References 71 publications

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“…Consequently, the average number of H-bonds between waters decreases whereas the fraction of bonds between water molecules and DME oxygens steadily increases. This behaviour is qualitatively similar to some other water-organic solvent mixtures, see, e.g., figure 8 of our recent study of water-DMSO mixtures [26]. In both cases, i.e., the DMSO and DME, no hydrogen bonding is feasible in pure organic component.…”

Section: Pair Distribution Functions Coordination Numbers and Hydrogsupporting

confidence: 88%

Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures

Gujt¹,

Domínguez²,

Sokołowski³

et al. 2017

Condens. Matter Phys.

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Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the modified TraPPE model for DME were applied. Our principal focus was to explore the trends of behaviour of the structural properties in terms of the radial distribution functions, coordination numbers and number of hydrogen bonds between molecules of different species, and of conformations of DME molecules. Thermodynamic properties, such as density, molar volume, enthalpy of mixing and heat capacity at constant pressure have been examined. Finally, the self-diffusion coefficients of species and the dielectric constant of the system were calculated and analyzed.

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Section: Pair Distribution Functions Coordination Numbers and Hydrogsupporting

confidence: 88%

Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures

Gujt¹,

Domínguez²,

Sokołowski³

et al. 2017

Condens. Matter Phys.

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“…The GROMACS software using a default distance-angle criterion was applied to count the numbers of bonded molecules in each case. The behavior of n HB as a function of X dmf is qualitatively similar to what was recently discussed for other water-organic liquid mixtures [48,49]. The average number of H-bonds between water molecules decreases whereas the fraction of the bonds between water molecules and DMF oxygen steadily increases with an increasing fraction of DMF species.…”

Section: Pair Distribution Functions Hydrogen Bondingsupporting

confidence: 82%

“…Experimental points indicate a negative deviation from ideality in the entire composition range, figure 10 (b). Interestingly, this behaviour is contrary to what follows for water-DMSO liquid mixtures [48] but similar to what we recently discussed for water-DME mixtures [49]. Maximal (negative) deviation from the ideal type behaviour reported from the experimental measurements is at X dme ≈ 0.45.…”

Section: Composition Dependence Of the Dielectric Constantsupporting

confidence: 50%

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On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results

Domínguez¹,

Pizio²

2017

Condens. Matter Phys.

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Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together with two united atom models for DMF [Chalaris M., Samios J., J. Chem. Phys., 2000, 112, 8581; Cordeiro J., Int. J. Quantum Chem., 1997, 65, 709] were used. Our principal analyses concern the behaviour of structural properties in terms of radial distribution functions, and the number of hydrogen bonds between molecules of different species as well as thermodynamic properties. Namely, we explore the density, excess mixing molar volume and enthalpy, the heat capacity and excess mixing heat capacity. Finally, the self-diffusion coefficients of species and the dielectric constant of the system are discussed. In addition, surface tension of water-DMF mixtures has been calculated and analyzed.

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“…The choice of the proper potential models of the components is an important issue of simulations of mixtures. 30 Indeed, although the intermolecular potentials of liquid water and DMSO could be individually capable of reproducing the structure and dynamics of the respective neat liquids, their combination does not necessarily reproduce the structure and dynamics of their mixtures. The free energy of mixing of the two components provides a rigorous test of the force field accuracy; the good reproduction of its experimental value at various compositions is a pre-requisite of the accurate description of the microscopic structure (e.g., in terms of self-association) of the mixture.…”

Section: Introductionmentioning

confidence: 99%

Local structure of dilute aqueous DMSO solutions, as seen from molecular dynamics simulations

Idrissi

Marekha

Barj

et al. 2017

The Journal of Chemical Physics

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The information about the structure of dimethyl sulfoxide (DMSO)-water mixtures at relatively low DMSO mole fractions is an important step in order to understand their cryoprotective properties as well as the solvation process of proteins and amino acids. Classical MD simulations, using the potential model combination that best reproduces the free energy of mixing of these compounds, are used to analyze the local structure of DMSO-water mixtures at DMSO mole fractions below 0.2. Significant changes in the local structure of DMSO are observed around the DMSO mole fraction of 0.1. The array of evidence, based on the cluster and the metric and topological parameters of the Voronoi polyhedra distributions, indicates that these changes are associated with the simultaneous increase of the number of DMSO-water and decrease of water-water hydrogen bonds with increasing DMSO concentration. The inversion between the dominance of these two types of H-bonds occurs around X = 0.1, above which the DMSO-DMSO interactions also start playing an important role. In other words, below the DMSO mole fraction of 0.1, DMSO molecules are mainly solvated by water molecules, while above it, their solvation shell consists of a mixture of water and DMSO. The trigonal, tetrahedral, and trigonal bipyramidal distributions of water shift to lower corresponding order parameter values indicating the loosening of these orientations. Adding DMSO does not affect the hydrogen bonding between a reference water molecule and its first neighbor hydrogen bonded water molecules, while it increases the bent hydrogen bond geometry involving the second ones. The close-packed local structure of the third, fourth, and fifth water neighbors also is reinforced. In accordance with previous theoretical and experimental data, the hydrogen bonding between water and the first, the second, and the third DMSO neighbors is stronger than that with its corresponding water neighbors. At a given DMSO mole fraction, the behavior of the intensity of the high orientational order parameter values indicates that water molecules are more ordered in the vicinity of the hydrophilic group while their structure is close-packed near the hydrophobic group of DMSO.

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On the composition dependence of thermodynamic, dynamic and dielectric properties of water-dimethyl sulfoxide model mixtures. NPT molecular dynamics simulation results

Cited by 19 publications

References 71 publications

Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures

Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures

On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results

Local structure of dilute aqueous DMSO solutions, as seen from molecular dynamics simulations

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