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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

Miguel Jorge, M Natália D S Cordeiro

J Phys Chem B. 2008 Feb 28;112(8):2415-29.

PMID: 18247602

Abstract:

We present results of molecular dynamics simulations of the interface between water and 2-nitrophenyl octyl 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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP37682294	2-Nitrophenyl octyl ether		37682-29-4	Price

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