Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

Darvas, Mária; Jorge, Miguel; Cordeiro, M. Natália D. S.; Jedlovszky, Pál

doi:10.1016/j.molliq.2013.05.029

Cited by 12 publications

(11 citation statements)

References 69 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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 [72,73], electrostatic potential [56], and lateral pressure (or surface tension) [71,…”

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

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

Self Cite

View full text Add to dashboard Cite

show abstract

“…8 The ITIM method has successfully been applied to a number of liquid-liquid 9,13,27,28 and liquid-vapor 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. 7 For comparisons, the ITIM analysis is also extended to the second and third subsurface molecular layers.…”

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.

Self Cite

View full text Add to dashboard Cite

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

show abstract

“…Having access to the complete set of the truly interfacial molecules, or, equivalently, the continuous intrinsic covering surface of the liquid phase, it is possible to compute the profile of various physical quantities (e.g., density, ,,− energy, electrostatic potential, lateral pressure or, equivalently, surface tension, ,− solvation free energy, , etc.) either with respect to this intrinsic surface, or in a layer-by-layer manner .…”

Section: Introductionmentioning

confidence: 99%

Single Particle Dynamics at the Liquid–Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl₄System

et al. 2019

Self Cite

View full text Add to dashboard Cite

We investigate the single particle dynamics in the molecular layers at the interface between two immiscible liquids by computer simulation, using water and carbon tetrachloride (CCl4) as two prototypical fluids. The steric restriction, imposed by the presence of CCl4, slows down the dynamics of the surface water molecules, and vice-versa, as compared to the corresponding liquid-vapor interfaces. The presence of CCl4, however, restricts also the orientational freedom of the surface water molecules, resulting in fewer in-layer and more out-of-layer hydrogen-bonded neighbors, eventually promoting the exchange of water molecules between the surface layer and the bulk phase. On the contrary, the vicinity of the aqueous phase stabilizes the CCl4 molecules in the surface layer, resulting in a considerably larger mean surface residence time with respect to the liquid-vapor interface of CCl4. All these results consistently show that the interface between the two liquid is, in terms of dynamical properties, of monomolecular width, as in this respect the second layer already behaves very similarly to the bulk liquid phase.

show abstract

Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

Cited by 12 publications

References 69 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

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

Single Particle Dynamics at the Liquid–Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl₄System

Contact Info

Product

Resources

About

Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

Cited by 12 publications

References 69 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

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

Single Particle Dynamics at the Liquid–Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl4System

Contact Info

Product

Resources

About

Single Particle Dynamics at the Liquid–Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl₄System