Molecular dynamics simulation of the water|nitrobenzene interface

David, Michael; Benjamin, Ilan

doi:10.1016/s0022-0728(97)00653-0

Cited by 70 publications

(134 citation statements)

References 35 publications

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“…This means that the interface is relatively sharp on the molecular level. The picture of the water/NPOE interface arising from our simulation results is qualitatively similar to the water/NB interface 14,30 , as well as to other water/organic interfaces 9,10,13,15,[17][18][19][20][21] .…”

Section: Self-diffusion Coefficientssupporting

confidence: 63%

“…This is not straightforward. Several previous studies 10, [13][14][15][16][17][18] have computed the total width of the interface, usually from the mean square deviation of the interface position, and applied it directly in equation (6) together with rough estimates of ξ (ranging from 0.4 to 0.9 nm). The rather loose interpretation of these parameters has led to frequent disagreement with interfacial tensions calculated by the virial route.…”

Section: Interfacial Tensionmentioning

confidence: 99%

“…This picture was confirmed in nearly all subsequent simulation studies of realistic liquid/liquid interfaces, and led to attempts to model these systems using capillary wave theory (CWT) 11,12 . Several authors 10,[13][14][15][16][17][18] have attempted to calculate the interfacial tension based on the original form of CWT, but quantitative agreement with experiment and with values calculated from the simulations by alternative routes was not always obtained.…”

mentioning

confidence: 99%

“…The most obvious example of this is the density profile, which exhibits a transition from one bulk density to the other across a relatively narrow interfacial region 9,10,[13][14][15][16][17][18][19][20][21] . Other properties have been calculated for several water/organic interfaces, including radial distributions functions (RDFs) 10,15,17,19 , hydrogen bonds 9,10,[13][14][15][17][18][19]21 , molecular orientations 9,10,[13][14][15][17][18][19][20][21][22][23][24] and self-diffusion coefficients 10,[13][14][15]23 . For this purpose, the simulation box is usually divided in slices parallel to the interfacial plane and properties are computed as a function of distance to the interface.…”

mentioning

confidence: 99%

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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: Self-diffusion Coefficientssupporting

confidence: 63%

Section: Interfacial Tensionmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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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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“…14 using the independently calculated surface tension and <ζ 2 >, as has been done for several liquid/liquid interfaces. 135,138 Alternatively, if several simulations with different surface areas are performed, Eq. 14 suggests that a plot of < ζ 2 > vs. ln A should be a straight line with a slope of k B T/4πγ.…”

Section: ! "mentioning

confidence: 99%