Computer Simulation Study of the Interface Width of the Liquid/Liquid Interface

Senapati, Sanjib; Berkowitz, Max L.

doi:10.1103/physrevlett.87.176101

Cited by 140 publications

(162 citation statements)

References 13 publications

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“…The fact that the density rise is smooth, rather than a discontinuous step, suggests that the interface possesses some finite intrinsic width, in agreement with Weeks' interpretation of CWT 42 . The existence of a finite intrinsic width for liquid/liquid interfaces has been argued previously 29,43,45 , and supports the procedure outlined in section 2.4 for calculation of the interfacial tension.…”

Section: Figuresupporting

confidence: 84%

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Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether

Jorge

Cordeiro

2008

J. Phys. Chem. B

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We present results of molecular dynamics simulations of the interface between water and 2-nitrophenyloctyl ether (NPOE). This system is analyzed in detail using a procedure to calculate intrinsic profiles of several important properties (density, radial distribution functions, hydrogen bonds, molecular orientation, self-diffusion). The interface was found to be molecularly sharp, but corrugated by thermal fluctuations. Using a method based on capillary wave theory, we have estimated the interfacial tension and obtained good agreement with values calculated from the virial route. The results were compared to simulations of the water/nitrobenzene interface. The presence of an alkyl chain in NPOE introduces an added degree of hydrophobicity, which causes an increase in the interfacial tension. Furthermore, interfacial NPOE molecules are less organized than nitrobenzene and show a distinct dynamic response. These results shed light on the observed differences between these two organic liquids in electrochemical studies.

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Section: Figuresupporting

confidence: 84%

“…Another advance introduced by Senapati and Berkowitz 43 was a method to calculate the interfacial tension without the need for an assumed value of the bulk correlation length. This …”

Section: Interfacial Tensionmentioning

confidence: 99%

Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether

Jorge

Cordeiro

2008

J. Phys. Chem. B

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“…Role of surface structure. Experiments [72][73] and a large body of computer simulations [74][75][76][77] suggest that the L/L interface is rough and that this roughness increases in the presence of adsorbed ionic species. [78][79][80] On the other hand, the electronic coupling is strongly dependent on the distance between the donor and acceptor and on their relative orientation.…”

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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“…32 If we take the simplest approximation of representing the intrinsic surface by the long wave limit of its Fourier representation, then we are effectively describing the surface as a sharp interface in the form of a Heaviside step function. 2,33,34 The density of component 1 on the left hand side can be given by…”

Section: Methodsmentioning

confidence: 99%

Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface

Braga

Galindo

Müller

2014

The Journal of Chemical Physics

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Molecular Dynamics simulations are performed to study the dynamical properties of molecules in the presence of a liquid-liquid (L/L) interface. In the vicinity of the interface the movement of the particles, coupled with the thermal fluctuations of the interface, can make the evaluation of properties such as the self-diffusion coefficient, particularly difficult. We explore the use of the Evans-Searles Fluctuation Theorem [D. Evans and D. Searles, Phys. Rev. E 50, 1645 (1994)] to obtain dynamical information of molecules in distinct regions of a model L/L system. We demonstrate that it is possible to analyse the effect of the interface on the mobility of molecules using a nonequilibrium approach. This information may provide a valuable insight into the understanding of dynamics of interphase mass transfer.

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Computer Simulation Study of the Interface Width of the Liquid/Liquid Interface

Cited by 140 publications

References 13 publications

Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether

Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether

Photoinduced Excited State Electron Transfer at Liquid/Liquid Interfaces

Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface

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