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Journal ArticleDOI

Reduction of Water/Oil Interfacial Tension by Model Asphaltenes: The Governing Role of Surface Concentration

TLDR
Investigation of the effect of asphaltene concentrations on the interfacial tension (IFT) of the oil/water interface revealed that surface concentration, rather than the commonly used bulk concentration, determines the reduction of oil/ water IFTs.
Abstract
In this work, pendant drop techniques and molecular dynamics (MD) simulations were employed to investigate the effect of asphaltene concentrations on the interfacial tension (IFT) of the oil/water interface. Here, oil and asphaltene were represented by, respectively, common organic solvents and Violanthrone-79, and two types of concentration, i.e., bulk concentration and surface concentration, were examined. Correlations between the IFTs from experiments and MD simulations revealed that surface concentration, rather than the commonly used bulk concentration, determines the reduction of oil/water IFTs. Through analyzing the hydrogen bonding, the underlying mechanism for the IFT reduction was proposed. Our discussions here not only enable the direct comparison between experiments and MD simulations on the IFTs but also help with future interfacial studies using combined experimental and simulation approaches. The methodologies used in this work can be extended to many other oil/water interfaces in the prese...

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Journal ArticleDOI

Stabilization mechanism and chemical demulsification of water-in-oil and oil-in-water emulsions in petroleum industry: A review

TL;DR: In this article, two types of demulsifiers are comprehensively reviewed and discussed, including types, influencing factors, demulsification mechanisms, and overdose effects of complex emulsions.
Journal ArticleDOI

Advances in Asphaltene Petroleomics. Part 4. Compositional Trends of Solubility Subfractions Reveal that Polyfunctional Oxygen-Containing Compounds Drive Asphaltene Chemistry

TL;DR: In this article, asphaltene fractions enriched in single-core (island) or multicore motifs (archipelago) are separated according to their partitioning in n-heptane by two fractionation methods.
Journal ArticleDOI

A comprehensive understanding of co-solvent effects on interfacial polymerization : interaction with trimesoyl chloride

TL;DR: In this paper, the effect of co-solvent assisted interfacial polymerization (CAIP) on thin-film composite (TFC) reverse osmosis (RO) membranes was investigated.
Journal ArticleDOI

The first industrial fluid properties simulation challenge

TL;DR: The Ninth Industrial Fluid Properties Simulation Challenge aimed to test the ability of molecular modeling approaches to predict water/oil interfacial tension (IFT) at conditions of high temperature and pressure and seven entries were received including approaches such as molecular dynamics and Monte Carlo simulations.
Journal ArticleDOI

Experimental investigation of stability of water in oil emulsions at reservoir conditions: Effect of ion type, ion concentration, and system pressure

TL;DR: In this paper, the HP-HT Emulsion Analyzer was used for monitoring the emulsification at various pressures and salinity to determine the role of affecting factors, including asphaltene and various ions in the aqueous phase.
References
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VMD: Visual molecular dynamics

TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
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A smooth particle mesh Ewald method

TL;DR: It is demonstrated that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N), which is comparable to that of a simple truncation method of 10 A or less.
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GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation

TL;DR: A new implementation of the molecular simulation toolkit GROMACS is presented which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines.
Journal ArticleDOI

Polymorphic transitions in single crystals: A new molecular dynamics method

TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.
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GROMACS: Fast, flexible, and free

TL;DR: The software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s is described, which is a very fast program for molecular dynamics simulation.
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