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Molecular dynamics and machine learning insights into oil-brine interfacial tension: Uncovering roles of dissolved gases and salinity
Journal of Colloid and Interface Science. 2026. Vol. 718. Article 140444.
Hypothesis:Accurate determination of interfacial tension values is crucial for many modeling applications in the oil and gas industry. However, many of the presently used empirical and theoretical models show poor prediction accuracy and do not allow for direct consideration of the concentrations of gases and salts dissolved in the system as well as the specific composition of the oil. Molecular dynamics methods allow one to directly model the oil-brine interface and may provide a pathway to build more precise and complete interfacial tension models.
Simulations:We adapt a multi-component molecular model consisting of 17 representative hydrocarbons to qualitatively match the experimental oil composition of a specific reservoir. We perform molecular dynamics simulations to assess the effect of temperature, pressure, salt concentration in water and gas contents in oil within experimentally observed ranges on the interfacial tension. Using the robust statistics collected over 10 μs of molecular dynamics simulations, a machine-learning model is trained to reproduce the interfacial tension with mean absolute percentage error of 0.9%.
Findings:We obtain linear dependencies of interfacial tension on the considered parameters and show that concentrations of salts and gases dissolved in the system exert the largest influence on the interfacial tension value. The asphaltenes contained within the oil phase act as surfactants, decreasing the interfacial tension, with the effect further enhanced by the concentration of the dissolved gases on the interface. The molecular model was verified against experimental data. The resulting ML model shows excellent agreement with simulation data. Our results provide a pathway towards building a scalable and physically grounded framework for predicting oil-brine interfacial tension across wide thermodynamic and compositional ranges to enable reliable reservoir-scale modeling.
Publication based on the results of:
Deshchenya V., Nikolay D. Kondratyuk, Sivakova A. et al., Chemical Engineering Sciences 2027 Vol. 337 Article 124616
Accurate prediction of complex formulation viscosity is crucial for the lubricant industry and engineering processes. However, developing generalizable models remains challenging due to the complexity of industrial mixtures and the scarcity of public experimental data, often resulting from corporate proprietary restrictions. This study presents a machine-learning workflow for viscosity estimation from a proprietary pseudonymized dataset, ...
Added: October 28, 2026
Zubov A., Zubov A., Малявко, Я. et al., Computer Physics Communications 2025 Vol. 317 Article 109860
The concept of representative volume (REV, or RVE in material sciences) is the cornerstone of continuum scale models – one needs to get the volume big enough so that it could be represented with an averaged value (scalar, vector or tensorial, etc.). While REV should be established in all larger scale simulations, this is rarely ...
Added: October 28, 2026
Roman Prosvirnin, Suslov A., Aleksei Soldatov et al., Computation 2026 Vol. 14 No. 10 Article 261
Abstract
Safety-aligned language models often encode that a request is harmful yet still comply with it. We turn this gap between internal recognition and observable behavior into an inference-time defense. The proposed activation-steering method uses a multiplicative operator that amplifies the residual-stream component along a harm-recognition direction. Intervention strength scales with the model’s own assessment of ...
Added: October 27, 2026
Aleksei Samarin, Nazarenko A., Nazarenko D. et al., Big Data and Cognitive Computing 2026 Vol. 10 No. 11 P. 1–52
Camera traps are a key tool for non-invasive wildlife monitoring, yet models trained on existing benchmarks often generalize poorly to new regions due to domain shift, class imbalance, and natural variability in illumination, season, and background. We introduce PACTraD, a benchmark of 116,973 annotated camera trap images collected in a protected area of the Baikal ...
Added: October 27, 2026
Budkov Y., Annals of Physics 2026 Vol. 495 No. 3 Article 170796
We study the density-matrix kinetics of a charged test particle in two types of Coulomb environment. For a prescribed Gaussian potential, averaging the random-unitary dynamics leads to a Born–Novikov memory equation; Novikov’s identity is exact, but its closure requires a second-order approximation. An equilibrium quantum bath instead yields a Born–Redfield equation with ordered correlators and ...
Added: October 26, 2026
Alexander S. Rabinowitch, International Journal of Modern Physics A 2026 Vol. 41 No. 30 Article 2650168
In this paper, we study a new class of wave solutions to the SU(2) Yang-Mills equations in the
region outside field sources. They represent a significant addition to the wave solutions obtained
in our previous publications describing non-Abelian transverse progressive waves propagating
in the direction of the Cartesian z-axis. In the new paper, wave solutions to the considered
system ...
Added: October 26, 2026
IEEE, 2026.
Proceedings of the X Scientific School "Dynamics of Complex Networks and their Applications"
(DCNA'2026) contain papers of reports of scientists and specialists in the field of intelligent technologies,
engineering education, research and design of complex networks.
DCNA'2026 was held from 10 to 12 September 2026 in Moscow, Russia, as a part of the International
Forum on Artificial Intelligence and ...
Added: October 26, 2026
Maddalena L., Yildiz B., Del Vecchio Blanco F. et al., Scientific data 2026 P. 1–20
We addressed the task of chemical characterization of the aerosol emitted by heated tobacco products (HTPs) and of the smoke emitted by conventional/commercial cigarettes, usually adopted as a reference. Emphasis was placed on quantifying constituents for enabling the identification of novel compounds through targeted and untargeted analyses, and the evaluation of reductions in toxicant exposure under ...
Added: October 26, 2026
D.V. Khomitsky, Lavrukhina E. A., Krasavin D. P. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 22 Article 225414
We study coherent electric manipulation of magnetic field induced localized states at a double kink of a helical edge in a HgTe/CdHgTe quantum well. An in-plane magnetic field opens a gap in the one-dimensional (1D) edge spectrum, while changes in the edge orientation generate localized in-gap states at the kinks. We show that, for suitable ...
Added: October 23, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 No. 16 Article 164108
We derive the local pressure tensor generated by the original Rosenfeld fundamental measure theory (FMT) for hard-sphere fluids from an arbitrary infinitesimal deformation. The variation of a finite-distance FMT kernel is written via the line integrals of the local deformation gradient along the straight segment connecting its end points. The resulting symmetric pressure tensor consists ...
Added: October 22, 2026
Obsie E. Y., Zhan Y., Liu Y., Engineering Research Express 2026 Article 7
Maintaining plant health is crucial for crop quality, food security, and agricultural productivity. Although deep learning methods have shown strong potential for species, disease, and severity classification, most existing approaches tackle these tasks separately, failing to exploit shared representations and interdependencies among them. Furthermore, the variability of disease symptoms, such as subtle differences in size, ...
Added: October 22, 2026
Ивченко В. С., Иевлева В. А., Matienko D. et al., Журнал технической физики 2026 № 9 С. 1738–1749
Задача о возбуждении бегущих фонон-поляритонных волн на поверхности полярного кристалла падающей извне световой волной (с частотой, близкой к частоте решеточных колебаний) решена теоретически только для бесконечной открытой поверхности кристалла. В случаях, когда часть поверхности покрыта металлической маской, препятствующей проникновению возбуждающего излучения к атомам среды, и эта маска имеет произвольную форму, общепризнанного решения неоднородной задачи нет. ...
Added: October 20, 2026
Logvenkov S. A., Известия РАН. Механика жидкости и газа 2026 № 3 С. 59–75
The problem of the evolution of cell volume fraction in a spherical aggregate composed of cells,
extracellular matrix, and fluid is considered. The aggregate is surrounded by extracellular matrix. The
problem formulation employs a multiphase model of a biological continuum, previously developed by the
author, consisting of two actively interacting solid phases and a fluid. The propagation of ...
Added: October 20, 2026
Lavrukhina E. A., Krasavin D. P., Krishtopenko S. S. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 22 Article 225414
We study coherent electric manipulation of magnetic field induced localized states at a double kink of a helical edge in a HgTe/CdHgTe quantum well. An in-plane magnetic field opens a gap in the one-dimensional (1D) edge spectrum, while changes in the edge orientation generate localized in-gap states at the kinks. We show that, for suitable ...
Added: October 19, 2026
Lev Pyatko, Sergey Aksenov, Regular and Chaotic Dynamics 2026 Vol. 31 No. 5 P. 794–813
In the circular restricted three-body problem, families of periodic and quasi-periodic orbits exist in the vicinity of the libration points and are of significant interest for practical applications. This work presents a neural network-based algorithm for orbit construction and station-keeping, applicable to both periodic and quasi-periodic orbits near collinear libration points. The method employs a ...
Added: October 19, 2026
Vorontsova T., М.: Академия, 2025.
The textbook has been prepared in accordance with the requirements of the federal state educational standards for secondary vocational education and is intended for studying the professional modules “Information Security in Information and Telecommunication Systems and Networks Using Software and Hardware‑Software Tools, Including Cryptographic Protection Tools” and “Information Security in Automated Systems Using Software and ...
Added: October 19, 2026
Смерчанский П. С., Koledov V. V., Kamantsev A. P. et al., Physics of Metals and Metallography 2026 Vol. 127 No. 6-7 P. 689–693
Heusler alloys of the Ni2MnX family, where X = Ga, In, Sn, …, which have been shown to exhibit
giant magnetocaloric effect (MCE) and magnetically controlled shape memory effect due to thermoelastic
magnetostructural phase transition (MSPT), continue to attract attention. However, these functional properties are fully manifested in strong magnetic fields of at least several T. Currently, ...
Added: October 19, 2026
Губский А. Д., Россия и Америка в XXI веке 2024 № 12
The article is devoted to the impact of the activities of the multinational corporation ExxonMobil on the development of the Cooperative Republic of Guyana. The study examines the socio-economic, political and environmental consequences of the development and production of oil by an American company on the shelf of a South American country. The results show ...
Added: September 14, 2026
Entina E., Nadzharov A., Мелоян Т. Х. et al., Российский совет по международным делам (РСМД) 2026
Спустя четыре года с введения недружественными странами полномасштабных санкционных ограничений против России содержательная сторона тематики международный антироссийских рестрикций представляется хорошо изученной. Отечественные и зарубежные исследовательские коллективы создали обширные базы данных ограничений, выявили стратегии ухода/присутствия иностранных компаний, изучили стратегии адаптации России, недружественных, третьих стран, идентифицировали трансформацию глобальных цепочек. В контексте этих исследований меньше внимания уделялось механизмам ...
Added: June 3, 2026
Luo S., Bi Z., Xiong L. et al., Energy and Environmental Sciences 2026 Vol. 19 No. 6 P. 2069–2083
The insufficient coverage of self-assembled monolayer (SAM) and inadequate control of the buried interface of perovskite still limited the performance of perovskite solar cells (PSCs). Herein, we report a reinforcing SAM and managing perovskite buried interface strategy using ethylenediamine tetramethylenephosphonic acid (EAPA) to address these challenges. Firstly, the EAPA solution washes away the unbound or ...
Added: February 25, 2026
Babicheva R., Kumar A., Kiran R. et al., Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science 2025 Vol. 56 P. 5646–5663
In the work, simulations using Monte Carlo (MC) and molecular dynamics (MD) methods are carried out to investigate the Nb–Ta–Hf–Zr system refractory high-entropy alloys (HEAs). In particular, the effects of chemical composition and grain boundary (GB) network on short-range ordering (SRO) during combined MC/MD modeling of relaxation mimicking diffusion process are investigated on single-crystalline and ...
Added: November 27, 2025
Kashurin O., Deshchenya V., Kondratyuk N., Fluid Phase Equilibria 2025 Vol. 589 Article 114244
The shear viscosity of organic liquids is very important for industrial applications. This paper focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures at 298.15 K and 1 bar using molecular dynamics methods. Two mixtures are considered: tributyrin+1-decanol and 1,2-butanediol+1-decanol. The interatomic interactions are described using the COMPASS force field, which is modified ...
Added: August 12, 2025
Semenchuk A., Kondratyuk N., Kopanichuk I., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2025 Vol. 708 Article 135994
The surface effects play a major role in various problems. In this paper, we present a new method for calculating contact angles in simulations based on density profiles of liquids in slit pores. We derive analytical expressions for the interface area, range of existence, and density profiles for different types of interface shapes in a ...
Added: August 12, 2025
Darya Gurina, Budkov Y., Journal of Molecular Liquids 2025 Vol. 419 Article 126734
In this study, we used molecular dynamics simulations to investigate the effects of diluting [EMIM][NTf2] with DMSO on the behavior of the electrolyte within negatively charged slit-like micropores. Our results demonstrate clear differences in electrolyte composition between confined and bulk phase. Increasing the DMSO content leads to higher concentrations of counterions within the pores, particularly ...
Added: December 22, 2024