Linking theoretical and simulation approaches to study fluids in nanoporous media: Molecular dynamics and classical density functional theory

Vaganova, Mariia; Nesterova, Irina; Kanygin, Yuriy; Kazennov, Andrey; Khlyupin, Aleksey

doi:10.1016/j.ces.2021.117383

Cited by 15 publications

(6 citation statements)

References 54 publications

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“…Therefore, a careful balance of potential advantages and limitations should be considered when choosing between molecular dynamics methods and DFT, and the possibility of combining both theories may be useful in optimizing their strengths and compensating for shortcomings. 69…”

Section: Resultsmentioning

confidence: 99%

Solid–liquid phase transition inside van der Waals nanobubbles: an atomistic perspective

Zhilyaev

Korneva

2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Solid–liquid phase transition inside van der Waals nanobubbles: an atomistic perspective

Zhilyaev

Korneva

2023

Phys. Chem. Chem. Phys.

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“…In general, DFT is a promising method to simulate the properties of nanofluidics, such as the charge density profiles and the potential of surface 92,93 . Since the electronic polarization effects may play an important role in some systems involving charge transfer and chemical reaction.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…91 In general, DFT is a promising method to simulate the properties of nanofluidics, such as the charge density profiles and the potential of surface. 92,93 Since the electronic polarization effects may play an important role in some systems involving charge transfer and chemical reaction. Although the polarization force field can be used to consider the polarization effect, its application range is limited and the results strongly depend on force field parameters.…”

Section: Density-functional Theory Simulationmentioning

confidence: 99%

Multiscale simulations of nanofluidics: Recent progress and perspective

Xie

2023

WIREs Comput Mol Sci

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Nanofluidics research has achieved a significant growth over the past few years. New phenomena of nanoscaled fluid flows are being reported continuously, such as altered liquid properties, fast flows, and ion rectification, which attract tremendous research interests in many fields, such as membrane science, biological nanochips, and energy conventions. Multiscale simulations, covering quantum mechanics, molecular mechanics, coarse‐grained particle dynamics (mesoscale), and continuum mechanics, have shown their great advantages in studying the new frontier of nanofluidics in academia and industry, which is in range of 1–1000 nm scale. These simulations provide the opportunity to visualize the nanofluidics applications existed in the minds of scientists and then guide experimental design to realize the potential of nanofluidics applications in industrial. In this article, we attempt to give a comprehensive review of nanofluidics from the aspect of multiscale simulations. The methodology and role of various simulation methods used in the investigation of nanofluidics are presented. The properties and characteristics of nanofluidics are summarized. The applications of nanofluidics in recent years are emphasized. And then the development of simulation methods and the application of nanofluidics are also prospected.This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Software > Simulation Methods

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“…It is not surprising that such methods at the intersection of two different approaches appear recently. As an example, in ref , the authors present a methodology that integrates classical density functional theory (DFT) and molecular dynamics (MD) simulation to examine the behavior of fluids within nanopores adjacent to the bulk fluid (macropores). This two-step approach involves initially conducting a DFT calculation to determine fluid composition and density distribution within a nanopore, subject to specific thermodynamic conditions.…”

Section: Actual Problems and Challenges Of Molecular Modelingmentioning

confidence: 99%

Wettability Alteration in Gas Condensate Reservoirs: A Critical Review of the Opportunities and Challenges

Kazemi,

Khlyupin,

Azin

et al. 2024

Energy Fuels

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The gas condensate reservoir is classified as a natural gas resource that produces condensate liquid in the reservoir when the pressure in the reservoir drops below the dew point. An innovative strategy to address condensate blockage near the wellbore involves modifying the wettability of the surface of the reservoir rock. This is achieved through chemical treatment, transitioning the surface from a state of strong liquid-wetting to either strong or intermediate gas-wetting. This modern approach effectively mitigates condensate blockage and its associated challenges. Adjusting and sustaining wettability conditions within gas reservoirs requires proper chemicals for a certain reservoir condition. The paper presents a thorough review of wettability and the processes involved in wettability alteration specifically in gas condensate reservoirs. Then, the commonly used wettability alteration chemicals along with their induced flow mechanisms are discussed and reviewed together with a molecular modeling point of view on modern problems of wetting and interfacial phenomena. This paper also focuses on using nanoparticles and fluorochemicals as wettability alteration agents, given that fluorinated nanoparticles are allegedly superior to the chemical wettability altering agents as they change the wettability of the rock surface by modifying both surface energy and surface roughness. This Review indicates the promising use of various nanoparticles along with fluoro materials to enhance ultimate hydrocarbon recovery in gas condensate reservoirs. In the next part, molecular dynamic simulation of imbibition of n-alkanes in kerogen organic slits are presented. The influence of competitive adsorption on multicomponent flows of crude oil and wetting transition on surfaces with molecular roughness are discussed. Actual problems and challenges of molecular modeling methods are also presented.

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Linking theoretical and simulation approaches to study fluids in nanoporous media: Molecular dynamics and classical density functional theory

Cited by 15 publications

References 54 publications

Solid–liquid phase transition inside van der Waals nanobubbles: an atomistic perspective

Solid–liquid phase transition inside van der Waals nanobubbles: an atomistic perspective

Multiscale simulations of nanofluidics: Recent progress and perspective

Wettability Alteration in Gas Condensate Reservoirs: A Critical Review of the Opportunities and Challenges

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