Properties of the intrinsic surface of liquid acetone, as seen from computer simulations

Jedlovszky, Pál; Jójárt, Balázs; Horvai, George

doi:10.1080/00268976.2014.968227

Cited by 10 publications

(9 citation statements)

References 68 publications

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“…Among the various methods, the Identification of the Truly Interfacial Molecules (ITIM) [26] was shown to represent an excellent compromise between computational cost and accuracy [31]. Intrinsic surface analyzing methods have been successfully applied in the past 15 years to the liquid-liquid and liquid-vapour interfaces of several neat molecular liquids [26,[28][29][30][31]36,40,[44][45][46][47][48] and their binary mixtures [27,[49][50][51][52][53][54][55] as well as for aqueous electrolyte solutions [56], ionic liquids [57][58][59][60][61], mixtures of ionic and molecular liquids [62], aqueous surfaces covered by amphiphilic polymers [63,64] or surfactants [64][65][66] as well as for lipid membranes [67]. Further, profiles of several physical quantities, such as the density [36,38,45,[68][69][70][71], energy [71], solvation free energy [72,…”

Section: Introductionmentioning

confidence: 99%

Investigation of the liquid-vapour interface of aqueous methylamine solutions by computer simulation methods

Horváth

Fábián

Szőri

et al. 2019

Journal of Molecular Liquids

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Molecular dynamics simulations of the liquid-vapour interface of water-methylamine mixtures of eight different compositions, including neat water, are performed on the canonical (N,V,T) ensemble at 280 K. The molecules constituting the first three individual molecular layers beneath the liquid surface are identified by the Identification of the Truly Interfacial Molecules (ITIM) method. The results indicate that methylamine molecules are strongly adsorbed in the first, and somewhat depleted in the second molecular layer, while the composition of the third layer agrees well with that of the bulk liquid phase. On the other hand, methylamine molecules do not show considerable self-association within the surface layer. The orientational preferences of the methylamine molecules at the liquid surface are clearly governed by the requirement of maximizing their hydrogen bonding interaction. As a consequence, methylamine molecules point by their apolar CH3 group straight to the vapour, while by the potential hydrogen bonding directions of the NH2 group flatly to the liquid phase. Further, within the surface layer, methylamine molecules stay, on average, noticeably farther from the bulk liquid phase than waters. Increasing methylamine mole fraction leads to the gradual breaking up of the lateral percolating H-bonding network of the surface molecules. Finally, methylamine molecules accelerate, while water molecules slow down the exchange of both species between the liquid surface and the bulk liquid phase. Further, methylamine molecules slow down the lateral diffusion of each other, and even prevent water molecules from showing noticeable lateral diffusion within the surface layer. The reason for this latter effect is that the mean residence time of the water molecules at the liquid surface becomes considerably shorter than the characteristic time of their lateral diffusion in the presence of methylamine.

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Section: Introductionmentioning

confidence: 99%

Investigation of the liquid-vapour interface of aqueous methylamine solutions by computer simulation methods

Horváth

Fábián

Szőri

et al. 2019

Journal of Molecular Liquids

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“…Since the pioneering work of Chacón and Tarazona, several such methods have been proposed in the literature, ,− some of which are not even limited by the assumption that the interface is macroscopically flat. − In the past decade, intrinsic surface analyzing methods have been widely and successfully applied to study the properties of the surface of several neat molecular − ,− and ionic liquids, − their mixtures, as well as of the binary molecular liquid mixtures − and aqueous electrolyte solutions . In such studies, a number of interface-related problems have been addressed, such as adsorption, − alignment − ,− and dynamics − of the interfacial molecules, association of molecules at the liquid surface, , explanation of the surface tension anomaly of water, , investigation of the properties of the Newton black films, the immersion depth of various surfactants in the liquid phase, or the plausibility of the “hydrogen cyanide (HCN) World” hypothesis concerning the prebiotic synthesis of biomolecules, analysis of the contribution of the subsequent subsurface molecular layers to the surface tension, and calculation of the profiles of various physical quantities, such as energy, density, ,,− solvation free energy,…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Liquid–Vapor Interface of Water–Formamide Mixtures by Computer Simulation and Intrinsic Surface Analysis

et al. 2018

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Molecular dynamics simulations of the liquid− vapor interface of water−formamide mixtures of different compositions, spanning the entire composition range, have been performed in the canonical (N, V, T) ensemble at 300 K. The layer of the surface molecules has been identified and analyzed in detail in terms of the intrinsic identification of the truly interfacial molecules (ITIM) method. The obtained results reveal the strong lateral hydrogen-bonding ability of the surface molecules in these systems. Thus, the surface molecules form a percolating lateral hydrogen-bonding network in every case, which makes the surface layer noticeably more compact than the subsequent subsurface molecular layers. However, the molecules mix with each other even on the molecular scale. Neither strong adsorption, nor lateral self-association of any of the components in the surface layer has been observed, although formamide exhibits a slight ability of being accumulated in the surface layer. Further, in contrast with the aforementioned percolating lateral hydrogen-bonding-mixed network of the surface water and formamide molecules, no such network of the like molecules is observed, even in the case of their large excess at the surface of the mixed systems. The orientational preferences of the surface molecules are also governed by the requirement of maximizing their hydrogen bonds. The main preference of both molecules is found to be the parallel alignment with the macroscopic plane of the liquid surface. The dynamics of the surface molecules is also dominated by the hydrogen bonding of unlike pairs. Thus, water stabilizes the stay of the formamide molecules at the liquid surface, whereas formamide immobilizes the water molecules within the surface layer, preventing them from a considerable lateral diffusion during their entire stay at the liquid surface.

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“…Furthermore, by disregarding the set of molecules identified as interfacial and repeating the entire algorithm, the full set of molecules constituting the second subsurface layer can also be identified, and this procedure can be continued by identifying the subsequent subsurface layers until the physical relevance of such layers is lost. 8 The ITIM method has successfully been applied to a number of liquid-liquid 9,13,27,28 and liquidvapor 8,[10][11][12]25,26,[29][30][31][32][33][34][35][36][37][38] interfaces, including, among others, the liquid-vapor interface of neat methanol 10 and acetone, 38 and also to determine the intrinsic free energy profile of ionic and non-ionic penetrants across such interfaces. 39,40 In this paper, we present a detailed investigation of the liquid-vapor interface of acetone-methanol mixtures in the entire composition range from neat acetone to neat methanol on the basis of molecular dynamics computer simulations and ITIM analysis, using a potential model combination that is able to excellently reproduce the mixing properties of the two components.…”

Section: Introductionmentioning

confidence: 99%

Properties of the liquid–vapor interface of acetone–methanol mixtures, as seen from computer simulation and ITIM surface analysis

Idrissi

Hantal

Jedlovszky

2015

Phys. Chem. Chem. Phys.

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Graphical and textual abstract for the contents page:Intrinsic surface of acetone-methanol mixtures is studied by computer simulation and ITIM However, similarly to the bulk liquid phase, both molecules exhibit a marked tendency for self-association within the surface layer. Surface orientations are found to be composition independent; all the preferred orientations of both molecules correspond to the same alignment of the molecular dipole vector, which is nearly parallel with the macroscopic surface plane, declining only 10-20 o from it towards the vapor phase. Surface properties are thus primarily governed by dipolar interactions, whereas hydrogen bonding within the surface layer, which decreases steadily with increasing acetone mole fraction, plays only a minor role in this respect.4

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Properties of the intrinsic surface of liquid acetone, as seen from computer simulations

Cited by 10 publications

References 68 publications

Investigation of the liquid-vapour interface of aqueous methylamine solutions by computer simulation methods

Investigation of the liquid-vapour interface of aqueous methylamine solutions by computer simulation methods

Investigation of the Liquid–Vapor Interface of Water–Formamide Mixtures by Computer Simulation and Intrinsic Surface Analysis

Properties of the liquid–vapor interface of acetone–methanol mixtures, as seen from computer simulation and ITIM surface analysis

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