Molecular dynamics computer simulations of solvation dynamics at liquid/liquid interfaces

David, Michael; Benjamin, Ilan

doi:10.1063/1.1334902

Cited by 100 publications

(89 citation statements)

References 57 publications

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“…On the other hand, intrinsic density profiles obtained at liquid-liquid interfaces also show separate maxima and minima [41,42,57,60,61]. Our present result indicates that the monotonous behaviour of the global, non-intrinsic density profiles obtained at liquid-liquid interfaces [26][27][28][29][30][31][32][33][34][35][36][37][38][39] is the consequence of both the non-intrinsic treatment in the analysis and the fluidity of the opposite phase. Clearly, if any of these two conditions is not satisfied the density profile turns out to be structured.…”

Section: Density Profilessupporting

confidence: 48%

Reprint of “Role of the fluidity of a liquid phase in determining the surface properties of the opposite phase”

Kertész

Darvas

Jedlovszky

et al. 2014

Journal of Molecular Liquids

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Abstract:Molecular dynamics simulations of the water-CCl 4 interface have been done in two different ways. In the first simulation the CCl 4 phase has been frozen in an equilibrium configuration, and only the water molecules have been allowed to move, whilst in the other one no such artificial freezing has been done. This way the effect of the fluid-like structure and fluid-like dynamics of the CCl 4 phase on the surface properties of the aqueous phase could be investigated separately. Due to the separate thermostatting of the two types of molecules in the simulations all the differences seen between the interfacial properties of water in the two systems can indeed be attributed to the rigid vs. fluid nature of the organic phase, and not to the thermal contact with a phase of zero temperature. The obtained results reveal that the rigidity of the opposite phase introduces an ordering both in the layering structure and orientation of the surface water molecules. The enhanced orientational ordering leads to a stronger lateral hydrogen bonding structure of the molecules within the subsequent molecular layers beneath the surface, and hence also to a slower exchange of the water molecules between the surface and the bulk aqueous phase.

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Section: Density Profilessupporting

confidence: 48%

Reprint of “Role of the fluidity of a liquid phase in determining the surface properties of the opposite phase”

Kertész

Darvas

Jedlovszky

et al. 2014

Journal of Molecular Liquids

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“…While solvation dynamics at the liquid/liquid interface have been studied by us in general for some model L/L interfaces, 83 an analysis of the above experiment is necessary.…”

mentioning

confidence: 99%

Photoinduced Excited State Electron Transfer at Liquid/Liquid Interfaces

Cooper

Benjamin

2014

J. Phys. Chem. B

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Abstract:Several aspects of the photoinduced electron transfer (ET) reaction between coumarin 314 (C314) and N,N-dimethylaniline (DMA) at the water/DMA interface are investigated by molecular dynamics simulations. New DMA and water/DMA potential energy surfaces are developed and used to characterize the neat water/DMA interface.The adsorption free energy, the rotational dynamics and the solvation dynamics of C314 at the liquid/liquid interface are investigated and are generally in reasonable agreement with available experimental data. The solvent free energy curves for the ET reaction between excited C314 and DMA molecules are calculated and compared with those calculated for a simple point charge model of the solute. It is found that the reorganization free energy is very small when the full molecular description of the solute is taken into account. An estimate of the ET rate constant is in reasonable agreement with experiment. Our calculations suggest that the polarity of the surface "reported" by the solute, as reflected by solvation dynamics and the reorganization free energy, is strongly solute-dependent.

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“…each slab separately [22,31,[54][55][56][57][58]. This method has been further elaborated by Jorge and Cordeiro, who proposed to use a considerably finer grid, and determined the number of slabs required for convergence [49].…”

Section: Darvas Et Almentioning

confidence: 99%

Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

Darvas

Jorge

Cordeiro

et al. 2014

Journal of Molecular Liquids

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Abstract:The transfer of ions and neutral particles through water/organic interfaces has been widely studied in the last few decades by both experimental and theoretical methods. The reason for the never ceasing interest in this field is the importance of transport phenomena in electrochemistry, biochemistry and separation science. In the current paper the solvation Helmholtz free energy profile of a methane molecule is presented, with respect to the intrinsic (i.e., real, capillary wave corrugated) interface of water and 1,2-dichloroethane, as obtained from constrained molecular dynamics simulations. The results of the current calculation are analysed in comparison with the solvation free energy profile of the chloride ion across the same interface. Darvas et al.3

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Molecular dynamics computer simulations of solvation dynamics at liquid/liquid interfaces

Cited by 100 publications

References 57 publications

Reprint of “Role of the fluidity of a liquid phase in determining the surface properties of the opposite phase”

Reprint of “Role of the fluidity of a liquid phase in determining the surface properties of the opposite phase”

Photoinduced Excited State Electron Transfer at Liquid/Liquid Interfaces

Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

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