Influence of Asphaltenes in the Properties of Liquid–Liquid Interface between Water and Linear Saturated Hydrocarbons

Abstract

Molecular dynamics simulations have been performed on the interface between linear saturated hydrocarbons and water in the presence of an asphaltene molecule by measuring the properties such as mean square displacement, radial distribution function, density profile using ave/spatial command, and interfacial tension (IFT) by OPLS and TIP3P FF (force fields). The box of simulation contained one particle of asphaltene, 100 linear saturated hydrocarbons molecules, and 300 water molecules in mixture with interfacial appropriate positioning. The main results show that a small amount of asphaltene in the interface does not significantly alter the data of IFT and that the aliphatic and aromatic groups have preferred orientation.

Investigating the Applicability of Molecular Dynamics Simulation for Estimating the Wettability of Sandstone Hydrocarbon Formations

“…The number of fluids and surface atoms was prepared in the range of 10−44 and 630−664, respectively. Also, the volume of amorphous cells was in the range of 4319−7686 Å 3 .…”

“… 1 , 2 In this regard, research on the study of the MDS application in the petroleum upstream and downstream industry has been highlighted in the last decade. 3 − 5 At upstream petroleum applications, most of the research was conducted to study wettability alteration caused by several methods, such as low salinity water flooding, and also to evaluate the rock wettability through contact angle. Such studies can significantly improve the efficiency of enhanced oil recovery processes and contribute to utilizing the maximum reservoir potential for producing initial oil-in-place.…”

“…It is also a computational method to analyze the time-dependent behavior of particle physical movements in an atomistic system. MDS is widely used to investigate the structure, dynamics, and thermodynamics of surface physiochemistry studies such as surface chemistry, different levels of energy, and contact angle. , In this regard, research on the study of the MDS application in the petroleum upstream and downstream industry has been highlighted in the last decade. − At upstream petroleum applications, most of the research was conducted to study wettability alteration caused by several methods, such as low salinity water flooding, and also to evaluate the rock wettability through contact angle. Such studies can significantly improve the efficiency of enhanced oil recovery processes and contribute to utilizing the maximum reservoir potential for producing initial oil-in-place. , …”

Novel Approach for Improving the Flow of Waxy Crude Oil Using Thermochemical Fluids: Experimental and Simulation Study

“…4 Thus, there are several complexities at different phases of operations in the oil and gas industries. 5,6 Compared to other solids, wax precipitation is a major problem in oil production and transportation facilities. 7−9 The high-molecular-weight paraffin wax (C 20+ ) at reservoir conditions is dissolved in the petroleum fluid.…”

Predicting Asphaltene Aggregate Structure from Molecular Dynamics Simulation: Comparison to Neutron Total Scattering Data

“…The simulation of model asphaltene molecules by molecular dynamics (MD) simulation is a burgeoning field in asphaltene science, allowing for aggregation processes and structures to be studied in unprecedented detail. − These include studies of aggregation in good and poor solvents, at oil–water interfaces, − on solid surfaces, , and during CO 2 flooding , and studies correlating the molecular structure to aggregation , and the effectiveness of aggregation inhibitors. , There is huge potential in such studies as a way to understand the molecular-level structure and kinetics behind asphaltene precipitation and fouling. Ultimately, the goal of atomistic simulation studies of asphaltenes is to be able to predict asphaltene phase behavior.…”