Full description of the orientational statistics of molecules near to interfaces. Water at the interface with CCl<sub>4</sub>

Jedlovszky, Pál; Vincze, Árpád; Horvai, George

doi:10.1039/b313231p

Cited by 116 publications

(202 citation statements)

References 66 publications

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“…5,6,7,8,9,10,11,12,13,90,91 It appears that some different conclusions were drawn on the molecular orientation and structure of the air/water interface in different studies. 6,91,92 Nevertheless, many of these studies concluded that the dipole vector of the interfacial water molecules prefers lying parallel to the interface and have one of the O-H bond protrude out of the liquid phase. The majority of the conclusions from theoretical calculations agree satisfactorily with the experimental analysis of ours and previous studies, but all the simulation results were with significantly broader orientational distributions.…”

Section: Molecular Structure At Air/water Interfacementioning

confidence: 99%

Polarization and experimental configuration analyses of sum frequency generation vibrational spectra, structure, and orientational motion of the air/water interface

Gan¹,

Wu²,

Zhang³

et al. 2006

The Journal of Chemical Physics

247

332

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Here we report a detailed study on spectroscopy, structure and dynamics of water molecules at air/water interface, investigated with Sum Frequency Generation Vibrational Spectroscopy (SFG-VS). Quantitative polarization and experimental configuration analysis of the SFG data in different polarizations with four sets of experimental configurations can shed new lights on our present understanding of the air/water interface. Firstly, we concluded that the motion of the interfacial water molecules can only be in a limited angular range, instead rapidly varying over a broad angular range in the vibrational relaxation time suggested previously. Secondly, because different vibrational modes of different molecular species at the interface has different symmetry properties, polarization and symmetry analysis of the SFG-VS spectral features can help assignment of the SFG-VS spectra peaks to different interfacial species. These analysis concluded that the narrow 3693cm −1 and broad 3550cm −1 peaks belong to C∞v symmetry, while the broad 3250cm −1 and 3450cm −1 peaks belong to the symmetric stretching modes with C2v symmetry. Thus, the 3693cm −1 peak is assigned to the free OH, the 3550cm −1 peak is assigned to the single hydrogen bonded OH stretching mode, and the 3250cm −1 and 3450cm −1 peaks are assigned to interfacial water molecules as two hydrogen donors for hydrogen bonding (with C2v symmetry), respectively. Thirdly, analysis of the SFG-VS spectra concluded that the singly hydrogen bonded water molecules at the air/water interface have their dipole vector direct almost parallel to the interface, and is with a very narrow orientational distribution. The doubly hydrogen bond donor water molecules have their dipole vector point away from the liquid phase.

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Section: Molecular Structure At Air/water Interfacementioning

confidence: 99%

Polarization and experimental configuration analyses of sum frequency generation vibrational spectra, structure, and orientational motion of the air/water interface

Gan¹,

Wu²,

Zhang³

et al. 2006

The Journal of Chemical Physics

247

332

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“…77,78 We have shown that the angular polar coordinates  and  of the external direction (surface normal vector) in a local Cartesian frame fixed to the individual molecules represents a sufficient choice of such a parameter pair. 77,78 Further, since  is an angle between two general spatial vectors (i.e., the z axis of the local frame and the surface normal), whereas  is an angle of two vectors restricted, by definition, to lay in a given plane (i.e., the xy plane of the local frame), uncorrelated orientation of the molecules with the surface only results in a uniform distribution if cos and  are chosen to be the independent variables.…”

Section: Orientation At the Surfacementioning

confidence: 99%

Properties of the Liquid–Vapor Interface of Acetone–Water Mixtures. A Computer Simulation and ITIM Analysis Study

et al. 2015

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“…56,57 In order to get information about the preferred orientations of the adsorbed methylamines in this work, the external vector is defined by the surface normal vector, pointing away from the ice phase (X), while methylamine molecules are considered as the rigid bodies, and their local Cartesian frame is defined in the following way: the N atom is its origin, the N-C bond corresponds to axis z (where the unit vector z points to the CH 3 group), axis y is parallel with the line connecting the two H atoms of the NH 2 group, and axis x is perpendicular to the above two, directed in such a way that the x coordinates of the two NH 2 hydrogen atoms are positive. Thus,  is the angle between axis z of this frame and the surface normal vector, X, while  is the angle of axis x and the projection of X to the xy plane of this local frame, as shown in Figure 4.…”

Section: Orientational Preferences Of the Adsorbed Methylamine Molecumentioning

confidence: 99%

Adsorption of Methylamine at the Surface of Ice. A Grand Canonical Monte Carlo Simulation Study

et al. 2016

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Abstract:A series of 41 Monte Carlo simulations are performed in the grand canonical ensemble at 200 K to determine the adsorption isotherm and study in detail the adsorption of methylamine at the surface of I h ice. The adsorption isotherm exhibits a plateau, corresponding to the saturated adsorption monolayer, in a broad range of chemical potentials and pressures.However, even this part of the adsorption isotherm deviates noticeably from the Langmuir shape. Shortly before condensation of methylamine occurs outer molecular layers also start building up. The remarkable stability of the adsorption monolayer is caused by the interplay of hydrogen bonding interaction between the adsorbed methylamine and surface water molecules and dipolar interaction between neighboring adsorbed methylamines. As a consequence, the adsorbed methylamine molecules exhibit a rich orientational distribution relative to the ice surface and the adsorption is accompanied by rather large energy variations.3

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Full description of the orientational statistics of molecules near to interfaces. Water at the interface with CCl₄

Cited by 116 publications

References 66 publications

Polarization and experimental configuration analyses of sum frequency generation vibrational spectra, structure, and orientational motion of the air/water interface

Polarization and experimental configuration analyses of sum frequency generation vibrational spectra, structure, and orientational motion of the air/water interface

Properties of the Liquid–Vapor Interface of Acetone–Water Mixtures. A Computer Simulation and ITIM Analysis Study

Adsorption of Methylamine at the Surface of Ice. A Grand Canonical Monte Carlo Simulation Study

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Full description of the orientational statistics of molecules near to interfaces. Water at the interface with CCl4

Cited by 116 publications

References 66 publications

Polarization and experimental configuration analyses of sum frequency generation vibrational spectra, structure, and orientational motion of the air/water interface

Polarization and experimental configuration analyses of sum frequency generation vibrational spectra, structure, and orientational motion of the air/water interface

Properties of the Liquid–Vapor Interface of Acetone–Water Mixtures. A Computer Simulation and ITIM Analysis Study

Adsorption of Methylamine at the Surface of Ice. A Grand Canonical Monte Carlo Simulation Study

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Full description of the orientational statistics of molecules near to interfaces. Water at the interface with CCl₄