Interfacial properties of the Mie n−6 fluid: Molecular simulations and gradient theory results

2009 ◽  
Vol 130 (10) ◽  
pp. 104704 ◽  
Author(s):  
Guillaume Galliero ◽  
Manuel M. Piñeiro ◽  
Bruno Mendiboure ◽  
Christelle Miqueu ◽  
Thomas Lafitte ◽  
...  
Keyword(s):  
Molecular Simulations ◽  
Interfacial Properties ◽  
Gradient Theory

Modelling interfacial properties of ionic liquids with ePC-SAFT combined with density gradient theory

2016 ◽  
Vol 114 (16-17) ◽  
pp. 2492-2499 ◽  
Author(s):  
Gulou Shen ◽  
Christoph Held ◽  
Xiaohua Lu ◽  
Xiaoyan Ji
Keyword(s):  
Ionic Liquids ◽  
Density Gradient ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Density Gradient Theory

Simultaneous Application of the Gradient Theory and Monte Carlo Molecular Simulation for the Investigation of Methane/Water Interfacial Properties

2011 ◽  
Vol 115 (31) ◽  
pp. 9618-9625 ◽  
Author(s):  
Christelle Miqueu ◽  
José M. Míguez ◽  
Manuel M. Piñeiro ◽  
Thomas Lafitte ◽  
Bruno Mendiboure
Keyword(s):  
Monte Carlo ◽  
Molecular Simulation ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Simultaneous Application

Interfacial Properties of Water/CO2: A Comprehensive Description through a Gradient Theory−SAFT-VR Mie Approach

2010 ◽  
Vol 114 (34) ◽  
pp. 11110-11116 ◽  
Author(s):  
Thomas Lafitte ◽  
Bruno Mendiboure ◽  
Manuel M. Piñeiro ◽  
David Bessières ◽  
Christelle Miqueu
Keyword(s):  
Interfacial Properties ◽  
Gradient Theory ◽  
Comprehensive Description

scholarly journals Interfacial Properties of Binary Mixtures of Simple Fluids and their Relation to the Phase Diagram

2021 ◽  
Author(s):  
Simon Stephan ◽  
Hans Hasse
Keyword(s):  
Phase Diagram ◽  
Interfacial Properties ◽  
Wetting Transition ◽  
Interfacial Region ◽  
Gradient Theory ◽  
Type I ◽  
Phase Line ◽  
Type Iii ◽  
Three Phase ◽  
Wide Range

Interfacial properties of binary fluid mixtures were studied using both molecular dynamics (MD) simulations and density gradient theory (DGT). The focus of the study is on the relation of the interfacial properties to the phase diagram of the mixture. Two binary Lennard-Jones mixtures were investigated in a wide range of states: a highly asymmetric mixture (type III), which exhibits vapour–liquid equilibria (VL1E and VL2E), liquid–liquid equilibria (L1L2E), a three-phase equilibrium (VL1L2E), and supercritical fluid–fluid equilibria (F1F2E), and, as a reference, an ideal mixture (type I). The studied interfacial properties are: the surface tension, the relative adsorption, the width of the interfacial region, and the enrichment of the low-boiling component, on which we set a focus. Enrichment was observed at VL1 interfaces; and, to a small extent, also at L1L2 interfaces; but not at the supercritical F1F2 interfaces. The large enrichment found at VL1 interfaces of the type III mixture can be interpreted as a wetting transition: approaching the VL1L2E three-phase line from the VL1 side, the enrichment gets stronger and can be interpreted as precursor of the second liquid phase L2. However, the actual existence of a three-phase line in the phase diagram is no prerequisite for an enrichment. The enrichment is found to be highly temperature-dependent and increases with decreasing temperature.

scholarly journals Molecular Interactions at Vapor-Liquid Interfaces Binary Mixtures of Simple Fluids

2021 ◽  
Author(s):  
Simon Stephan ◽  
Hans Hasse
Keyword(s):  
Liquid Phase ◽  
Interfacial Properties ◽  
Binary Interaction ◽  
Binary Interaction Parameter ◽  
Gradient Theory ◽  
Solution Theory ◽  
Conformal Solution Theory ◽  
Vapor Liquid Equilibria ◽  
Dynamics Simulations ◽  
Vapor Liquid

Properties of vapor-liquid equilibria and planar interfaces of binary Lennard-Jones truncated and shifted mixtures were investigated with molecular dynamics simulations, density gradient theory, and conformal solution theory at constant liquid phase composition and temperature. The results elucidate the influence of the liquid phase interactions on the interfacial properties (surface tension, surface excess, interfacial thickness, and enrichment). The studied mixtures differ in the ratios of the dispersion energies of the two components ɛ2/ɛ1 and the binary interaction parameter ξ. By varying ξ and ɛ2/ɛ1, a variety of types of phase behavior is covered by this paper. The dependence of the interfacial properties on the variables ξ and ɛ2/ɛ1 reveals regularities that can be explained by conformal solution theory of the liquid phase. It is thereby shown that the interfacial properties of the mixtures are dominated by the mean liquid phase interactions whereas the vapor phase has only a minor influence.

scholarly journals Bulk and interfacial properties of decane in the presence of carbon dioxide, methane, and their mixture

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Nilesh Choudhary ◽  
Arun Kumar Narayanan Nair ◽  
Mohd Fuad Anwari Che Ruslan ◽  
Shuyu Sun
Keyword(s):  
Carbon Dioxide ◽  
Oil Recovery ◽  
Carbon Capture ◽  
Theoretical Calculations ◽  
Carbon Capture And Storage ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Geological Conditions ◽  
Dynamics Simulations ◽  
Methane Carbon

AbstractMolecular dynamics simulations were performed to study the bulk and interfacial properties of methane + n-decane, carbon dioxide + n-decane, and methane + carbon dioxide + n-decane systems under geological conditions. In addition, theoretical calculations using the predictive Peng-Robinson equation of state and density gradient theory are carried out to compare with the simulation data. A key finding is the preferential dissolution in the decane-rich phase and adsorption at the interface for carbon dioxide from the methane/carbon dioxide mixture. In general, both the gas solubility and the swelling factor increase with increasing pressure and decreasing temperature. Interestingly, the methane solubility and the swelling of the methane + n-decane system are not strongly influenced by temperature. Our results also show that the presence of methane increases the interfacial tension (IFT) of the carbon dioxide + n-decane system. Typically, the IFT of the studied systems decreases with increasing pressure and temperature. The relatively higher surface excess of the carbon dioxide + n-decane system results in a steeper decrease in its IFT as a function of pressure. Such systematic investigations may help to understand the behavior of the carbon dioxide-oil system in the presence of impurities such as methane for the design and operation of carbon capture and storage and enhanced oil recovery processes.

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