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Snapshot of the contact angle computation within the simulation of the system of quartz (grey), water (blue), and oil (inexperienced). Credit score: Petr Khovental et al./Colloids and Surfaces A: Physicochemical and Engineering Elements
Researchers have offered a brand new algorithm for molecular simulation of oil that can assist optimize oil restoration and filtration methods. The analysis was revealed within the journal Colloids and Surfaces A: Physicochemical and Engineering Elements.
Molecular simulation of oil is crucial for understanding its conduct in numerous environments, together with porous constructions. The dearth of correct fashions is among the limitations to tackling this process. The widespread primitive single-component mannequin simplifies the composition of oil, resulting in unreliable outcomes.
A crew of researchers from Skoltech, MIPT, AIRI and MSU proposed an answer for constructing a dependable mannequin of porous area within the Earth’s inside. The scientists centered on figuring out the quartz-oil-brine contact angle and created an algorithm primarily based on a fancy 15-component oil mannequin utilizing experimental information.
Within the new algorithm, a mannequin cell has the form of a slit pore fashioned by quartz plates with oil and water between them. The oil-water system in a pore was beforehand proven to kind a droplet that appears like a flattened cylinder closed via cell boundaries. The projection of the liquid drop has 4 factors of three-phase contact. The contact angle is calculated because the arithmetic imply of the angles at these factors.
“The new numerical contact angle calculation method differs from the existing alternatives in that it uses linearly complex angle determination at each system step and does not need to fine-tune the algorithm for methane and water dissolved in water and oil, respectively,” mentioned Petr Khoventhal, the primary creator of the paper and a Petroleum Engineering Ph.D. pupil at Skoltech.
“This helps to speed up calculations and process large amounts of data, while making the calculation process easy to control.”
Snapshot of the molecular configuration within the quartz-oil-water system with fragrant compounds and methane taken into consideration. System strain: A) 120 bar; B) 600 bar. Credit score: Petr Khovental et al./Colloids and Surfaces A: Physicochemical and Engineering Elements
The truth that the mannequin consists of a number of oil parts—notably asphaltenes and methane—is the important thing achievement of the research, making certain a extra correct simulation of molecular interactions.
“Our research confirms the key role of asphaltenes in the study of wettability. Methane goes hand in hand with oil and can make up a significant portion of its composition, even by mass. Ignoring what could be the dominant component by mass will definitely affect the resulting simulation accuracy. In a single-component model, these components are completely ignored, which is contrary to reality,” Ilya Kopanichuk, a senior researcher on the MIPT Computational Physics Middle, defined.
The crew used the brand new algorithm to review the consequences of varied components on the contact angle. Within the temperature simulation, the contact angle tends to lower with growing temperature. The upper the methane content material, the bigger the contact angle and the decrease the wettability.
Excessive brine salinity ends in smaller angle values, whereas fragrant content material and strain variations have minimal results on the angle dimension. Thus, the contact angle will be thought-about a operate of temperature, methane content material, strain, and brine salinity. This discovery opens up new prospects for controlling wettability in actual environments, for instance, by altering the composition of the injected brine.
Different benefits of the algorithm embrace low value and the straightforward management of system parameters. For instance, oil composition will be chosen primarily based on information from any oil subject. The limitation is that it can’t simulate constructions bigger than 0.1 microns.
The outcomes of the research present good settlement with experimental information. The algorithm can be helpful for microfluidics analysis.
The subsequent part of the analysis will deal with growing a unified world normal for contact angle calculations. In the long term, the crew plans to create a common digital oil mannequin that can kind the core of recent manufacturing and refining applied sciences.
Extra data:
Petr Khovental et al, Molecular simulation of quartz wetting in crude oil/brine system at reservoir circumstances utilizing a novel protocol for contact angle calculation, Colloids and Surfaces A: Physicochemical and Engineering Elements (2024). DOI: 10.1016/j.colsurfa.2024.135978
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Algorithm simulates oil conduct for improved restoration methods (2025, January 13)
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Publish date : 2025-01-13 16:18:15
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