Fluid-wall Interaction Research Articles

Improving gas separation performance by boron nitride nanotubes

The performance of boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs) in multiple gas separation systems was systematically compared using molecular simulation methods. Findings reveal that under conditions of 298 K and 2 MPa, BNNTs generally show higher adsorption selectivities than CNTs for CH4/N2, CO2/CH4, and CO2/N2 mixtures. Notably, in the CO2/CH4 system, BNNTs exhibit a selectivity of up to 350 at a radius of 0.48 nm, significantly surpassing the 14 observed for CNTs; in the CO2/N2 system, selectivity can reach as high as 969 for BNNTs, contrasting with the 69 for CNTs. Furthermore, BNNTs achieve saturation adsorption for CF4 at 0.04 MPa with a capacity of 2.7 mmol/g, while CNTs show a higher adsorption capacity for N2, reflecting the superior selective adsorption capability of BNNTs for specific gases. Analysis of nanotubes with different chiral configurations led to the recommendation of (11,11) and (7,7) chiralities as optimal structures for efficient gas separation. Fluctuations in energy contributions from fluid-wall interactions in BNNTs, are closely related to their selectivity fluctuations. The results demonstrate that BNNTs, due to their unique structural characteristics, possess significant potential in the field of gas adsorption and separation, particularly in enhancing the selective adsorption of CO2 and CF4.

Pyrite in-situ S–Fe isotope constraints on the ore-forming sources and mineralization processes of gold and polymetallic deposits in the Liaodong Peninsula, North China Craton

Plenty of gold and polymetallic deposits are widespread in the eastern part of the North China Craton. They are associated with mafic to felsic dikes and hosted by Precambrian basement or Mesozoic granitoids. However, the sources of gold and other metals in the ore-forming fluids remain controversial. Here we present in-situ S and Fe isotopes and trace element contents of pyrites from various gold and Pb–Zn–(Ag) deposits in the Liaodong Peninsula, China. Pyrites from quartz vein-type gold deposit hosted by Mesozoic granites in the Wulong deposit have relatively homogeneous magmatic-like S isotopes (δ34S values of 0.9 ‰ to 2.5 ‰) and Co/Ni ratios, indicating derivation of sulfur and, by inference, of ore fluids/materials most likely from Mesozoic magmas. In contrast, pyrites from gold and Pb–Zn–(Ag) deposits in the Qingchengzi orefield hosted by Precambrian basement have high and variable δ34S values (9.7 ‰ to 12.7 ‰ for the Wandigou altered rock-type gold deposit and 4.7 ‰ to 8.5 ‰ for the Xiquegou Pb–Zn deposit and the Zhenzigou Pb–Zn–Ag deposit), identical to those of host rocks, indicating the important contributions of gold and other metals from wall rocks to the ore deposits. Pyrites from the various deposits have variable δ56Fe values of 0.08 ‰ to 0.63 ‰ for the Pb–Zn–Ag deposit, –0.58 ‰ to 1.23 ‰ for the altered rock-type gold deposit, and –0.68 ‰ to 0.77 ‰ for the quartz vein-type gold deposit, indicating distinct mineralization processes. Rapid precipitation of pyrites (with negative δ56Fe values) in the alteration rock and subsequent deposition of pyrites (with positive δ56Fe values) from the residual fluids in an Fe-open hydrothermal system during intensive ore-forming fluid-wall rock interaction account for the Pb–Zn–Ag mineralization, while weak fluid-rock interaction and pyrites precipitation from a Fe-closed hydrothermal system contribute to gold mineralization. Our observations provide a robust S–Fe isotope evidence for the contribution of various sources and metallogenic processes for distinct gold and polymetallic deposits.

The dynamic response of a pressure transducer for measurements in water

Dynamic pressure measurements are indispensable in the field of fluid mechanics. Attaching tubing as a transmission line to the pressure transducer is often unavoidable but significantly reduces the usable bandwidth of the measurement system. Complex fluid-wall interactions and potential outgassing of air are present within systems with water-filled tubes. Comprehensive studies aiding researchers in selecting suitable transmission line parameters (i.e., material, length, and diameter) are not available. A simple calibration apparatus is designed for the frequency response characterization of multiple pressure transducers simultaneously applying a pressure step. The setup is thoroughly characterized and a detailed description is provided to optimize the bandwidth. A piezoresistive pressure transducer attached to water-filled tubes, as commonly used in hydrodynamic experiments, is characterized in the low-frequency range (i.e., f≤300\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$f \\le {300}$$\\end{document} Hz). Tube-related effects, such as length, diameter, and material are investigated. The impact of entrapped air within the tubing is analyzed. The feasibility of substituting water with silicone oil to fill the tubes is explored. To optimize the usable bandwidth of the pressure measurement system for dynamic applications, it is essential to maintain short tubing that is as rigid as possible and free from entrapped air. Pressure wave propagation speed is reduced by two orders of magnitude in elastic transmission lines made of silicone. Pressure corrections through dynamic calibration are challenging due to the system’s sensitivity to various parameters affecting the dynamic response.

Numerical investigation of unsteady MHD immiscible Casson micropolar and Jeffery fluid in a horizontal channel with heat transfer using MCB-DQM approach

The dynamics of immiscible Casson micropolar and Jeffery fluid flow offer new possibilities for enhancing momentum and heat transfer efficiencies. Motivated by numerous applications of immiscible fluid flows in natural and industrial systems, the current work presents a numerical investigation of unsteady, incompressible, magnetohydrodynamic (MHD) flow involving two immiscible fluids, namely, Casson micropolar and Jeffery fluid, in a horizontal channel. The flow, driven by a uniform pressure gradient, assumes no-slip conditions at the channel walls and a continuous, nondeformable interface between the immiscible fluids. The well-established rapid converging modified cubic B-spline differential quadrature method (MCB-DQM) is applied to solve the partial differential equations governing the flow. The impact of crucial fluid parameters comprising the Casson micropolar fluid parameter, Jeffery fluid parameter, thermal, magnetic, and various other fluid parameters on temperature, microrotation, and velocity profile is illustrated graphically. Notably, the parameters of each fluid influence the profiles in both fluid zones. The flow dynamics are significantly affected by viscous dissipation, Lorentz force, fluid–wall interactions, and interfacial conditions. Key parameters such as time, Jeffery fluid, Casson micropolar, ion slip and Hall parameters, Reynolds number, Eckert number, the ratio of viscosities, the ratio of densities, and pressure gradient show significant impacts on the velocity, microrotation, and temperature profiles. However, reverse or mixed behavior is observed for other parameters. The novelty of current work lies in modeling the unsteady, immiscible, MHD flow of Casson micropolar and Jeffery fluid and proposing a numerical solution by deploying the MCB-DQM method. The findings have potential applications in various industrial and engineering processes, such as the design of oil extraction, optimizing processes in the food processing and cosmetics industry, and developing effective strategies for environment conservation.

Nanotube-mediated storage of methane and hydrogen: Insights from molecular simulation

We investigate the storage of methane (CH4) and hydrogen (H2) within single-walled nanotubes carbon, boron nitride (BN), and molybdenum disulfide (MoS2) nanotubes using Grand Canonical Monte Carlo (GCMC) algorithm. We observed that BN nanotubes exhibit the highest weight adsorption capacity for CH4 at 298 K, reaching up to 0.441 g/g at 8 MPa, closely aligning with the Department of Energy (DOE) target of 0.5 g/g. In contrast, MoS2 nanotubes, despite their larger radius, demonstrated the lowest weight adsorption capacity due to their higher atomic mass, with a value of 0.096 g/g at the same pressure. Volumetric adsorption capacity for CH4 was notably highest in (10,10) BN nanotubes, achieving 244 cm3/cm3 at 8 MPa, although this was still below the DOE target of 330 cm3/cm3. For hydrogen storage at 77 K, (30,30) BN nanotubes outperformed the 2025 DOE benchmarks of 5.5 wt% and 0.04 kg/L, with a weight adsorption of 12.19 wt% and a volumetric adsorption of 0.051 kg/L at 8 MPa, respectively. The adsorption heat within nanotubes showed a complex relationship with adsorption quantity, highlighting the interplay between fluid-wall and fluid-fluid interactions. The study also examines the impact of material structure on gas release, revealing a linear relationship between gas release and porosity or pore volume. The Ideal Adsorbed Solution Theory (IAST) was validated for predicting CH4/H2 mixture separations on amorphous carbon materials, and further reveals that the (30,30) BN nanotubes identified as the most suitable candidate for CH4/H2 separation, offering a balance of high CH4 adsorption capacity (20.2 mmol/g) and selectivity of 15 at 8 MPa.

Scale translation yields insights into gas adsorption under nanoconfinement

This work describes a scale-translating simulation framework to investigate gas adsorption behavior in nanoconfined pores. The framework combines molecular simulations (MSs), equation of state (EoS), and lattice Boltzmann (LB) simulations. MSs reveal the physics of methane adsorption in nano-sized pores, where input values of fugacity coefficients are optimized based on EoS predictions. Then, an LB free-energy model, which incorporates a viral EoS, upscales intermolecular forces and estimates adsorption behavior via a proposed fluid–wall interaction model. Armed with the values of the LB interaction parameter as a function of pressure, the LB model is used to predict fluid behavior in irregular nanopores, and the results are validated against reference MS data. The LB model is then used to study adsorption behavior at a continuum scale in representative organic shale nanopores based on finely characterized Vaca Muerta shale samples. The results show that methane adsorption could significantly increase contained fluids by 10%–25% in pores smaller than 20 nm. However, in larger pores (40 nm to 90 nm), adsorption's impact diminishes to 2%–3%, suggesting sorption's negligible role beyond a 40 nm pore size.

A mesoscopic approach for nanoscale evaporation heat transfer characteristics

We propose a mesoscopic approach for investigating steady/transient nanoscale evaporation heat transfer characteristics, whose kinetic nature makes it an ideal tool to model the evaporation kinetics at the liquid-vapor interface and the microscopic wall-fluid interactions. Simulation of the evaporation of a flat nanoscale thin liquid film demonstrates its capability of resolving kinetically limited evaporation and liquid film adsorption. For the simulation of an evaporating meniscus in a nanochannel, our proposed mesoscopic approach considers the conservation of mass, momentum and energy of both liquid and vapor phases, thereby naturally incorporating both the multi-dimensional heat transfer effect and vapor transport resistance in nano-confined space. We demonstrate that solid-fluid interaction plays dominant roles on the interfacial transport during nanoscale evaporation, and vapor transport resistance has nonnegligible influences on the evaporation heat/mass transport in nano-confined spaces. By handling statistical behavior of molecule ensembles, this mesoscopic approach not only preserves microscopic physics but also has high computational efficiencies, enabling the simulation of space and time domains on the practical application level. This work paves the way for quantitative investigations of steady/transient nanoscale evaporation heat transfer characteristics using mesoscopic approach.

Mathematical modeling of mass transfer in CO2 injection for confined fluids at near-miscible condition

Complex interaction between fluid and solid in tight formations leads to capillary confinement and interface slip. Mass transfer between oil and CO2 in CO2 flooding is essential to understand the flow complexity. Therefore, the objective of this work is to propose a comprehensive model to analyze the mass transfer during CO2 injection in the confined fluids. The modified Peng-Robinson equation of state considering the fluid-wall interaction and adsorption was established to calculate the properties of hydrocarbons and CO2. Relative permeability for the near-miscible state was then estimated using the new relative permeability model with corner flow effect. Predicted results agree well with the experimental observations. Afterwards, it was integrated with a one-dimension mathematical model to analyze the physical mechanisms of CO2 flooding in tight reservoirs. Results indicate that nanoconfinement increases the relative permeability at near-miscible condition, and confined fluid is more likely to be miscible than the bulk fluid. Additionally, nanoconfinement can reduce the velocity of CO2 front and increase the breakthrough time of CO2, which is favorable to improve the efficiency of CO2 flooding. This model provides a deep understanding of mass transfer between CO2 and hydrocarbons, and it can be integrated with compositional simulators to solve the field-scale cases including the microscale mechanism of tight reservoirs.

Cut-PFEM: a Particle Finite Element Method using unfitted boundary meshes

AbstractIn this work, we present a novel unfitted mesh boundary strategy in the context of the Particle Finite Flement Method (PFEM) aiming to improve endemic limitations of the PFEM relative to boundary conditions treatment and mass conservation. In this new methodology, which we called Cut-PFEM, the fluid–wall interaction is not performed by adding interface elements, as is done in the standard PFEM boundaries. Instead, we use an implicit representation of (all or some of) the boundaries by introducing the use of a level set function. Such distance function detects the elements trespassing the (virtual) contours of the domain to equip them with opportunely boundary conditions, which are variationally enforced using Nitsche’s method. The proposed Cut-PFEM circumvents important issues associated with the standard PFEM contact detection algorithm, such as the artificial addition of mass to the computational domain and the anticipation of contact time. Furthermore, the Cut-PFEM represents a natural ground for the imposition of alternative wall boundary conditions (e.g., pure slip) which pose significant difficulties in a standard PFEM framework. Several numerical examples, featuring both no-slip and slip boundary conditions, are presented to prove the accuracy and robustness of the method in two-dimensional and three-dimensional scenarios.

Magnetohydrodynamic Free Convective Flow in a Vertical Microchannel with Heat Sink

Electrically conducting fluid flowing past a micro-channel is investigated in the presence of heat sink. The governing equations of the system are non-dimensionalzed by using suitable dimensionless quantities. Exact solutions are computed for the momentum, energy, volume flow rate, skin friction and the rate of heat transfer. The impact of flow controlling factors like the fluid-wall interaction parameter, the rarefaction parameter, Hartmann number, suction/injection, and heat sink are presented pictorially. Results show that the velocity is augmented with rarefaction parameter whereas it is decelerated with fluid-wall interaction, Hartmann number, and heat sink for all values of temperature difference ratio. Injection retards the flow whereas suction accelerates the flow. The volumetric flow rate decreases for asymmetric heating and increases for symmetric heating. The heat sink parameter increases the rate of heat transfer at the right plate whereas it decreases at the left plate. The results which are analyzed have applications in modelling the combustion heat exchangers and nuclear energy.

Density and confinement effects on fluid velocity slip

Understanding the velocity slip of fluids in channels of molecular length scales is essential for accurately manipulating their flow in engineering applications, such as in water desalination or, by reversing the process, osmotic power generation. This study addresses two major open questions, namely (a) the range of validity of the Navier-Stokes equations with slip boundary conditions in describing fluid flows within channels of molecular confinement, and (b) the effect of fluid density and confinement as well as surface properties, such as microscopic roughness and curvature, on fluid slippage along walls. Using a hard-sphere fluid model and describing the fluid-wall interactions by the Maxwell scattering kernel, an event-driven molecular dynamics simulation study was performed in planar and cylindrical channels of different sizes and accommodation coefficients with varying fluid densities. The results show that the well-known criterion for the slip solution, which is valid in rarefied conditions, also holds for a dense gas, i.e., the predictive accuracy improves with decreasing Knudsen numbers, as long as the channel size is larger than about ten molecular diameters. We also find that the key quantity influencing the friction coefficient of a fluid is the peak density at the walls, rather than the nominal density, the fluid confinement, or the channel curvature, as found in previous studies. In particular, higher nominal densities lead to higher density peaks, and therefore a decrease in slip, while tighter confinements lead to lower density peaks, and therefore an increase in slip, regardless of channel geometry. Furthermore, the velocity slip depends on the microscopic roughness via the Smoluchowski factor. These findings are a stepping stone towards a deeper understanding of the molecular mechanisms underlying fluid velocity slip in molecular-scale channels. Published by the American Physical Society 2024

New closed-form exact solution of action induced magnetic field and fluid wall interaction on radiative mixed convective heat transfer MHD fluid flow inside a vertical walls with suction/injection and pressure gradient

The novelty of this article is not only the adaptation of a new closed-form exact method originally used to solve initial value problems but also to solve boundary value problems whose boundary conditions contain variable values. The boundary conditions of governing equations of velocity, induced magnetic, and temperature for the current study contain different parameters such as (Wall ambient temperature, Knudsen number, and Fluid wall interaction parameter) and, contain gradient of velocity, induced magnetic, and temperature. Using the Laplace transform method, the exact solution of the governing equations was obtained, and the effects of different parameters on its behavior in three different cases of wall-ambient temperature difference ratio was studied. I would also like to clarify that the reason for paying attention to such studies is that they contribute effectively and usefully in many fields and applications, such as molten metal MHD pumps, the design of small pumps, molten salt, and heat exchangers.

Critical behaviour of the contact angle within nonwetting gaps

Recent density functional theory and simulation studies of fluid adsorption near planar walls in systems where the wall–fluid and fluid–fluid interactions have different ranges, have shown that critical point wetting may not occur and instead nonwetting gaps appear in the surface phase diagram, separating lines of wetting and drying transitions, that extend up to the critical temperature Tc . Here we clarify the features of the surface phase diagrams that are common, regardless of the range and balance of the forces, showing, in particular, that the lines of temperature driven wetting and drying transitions, as well as lines of constant contact angle π>θ>0 , always converge to an ordinary surface phase transition at Tc . When nonwetting gaps appear the contact angle either vanishes or tends to π as t≡(Tc−T)/Tc→0 . More specifically, when the wall–fluid interaction is long-ranged (dispersion-like) and the fluid–fluid short-ranged we estimate π−θ∝t0.16 , compared with θ∝t0.77 when the wall–fluid interaction is short-ranged and the fluid–fluid dispersion-like, allowing for the effects of bulk critical fluctuations. The universal convergence of the lines of constant contact angle implies that critical point filling always occurs for fluids adsorbed in wedges.

Effects of the fluid–wall interaction on phase transitions in confined fluids

Monte Carlo simulations of simple Lennard Jones fluids confined in slit-like pores were studied for the gas–liquid transition using weak and very attractive walls. Several fluid–wall potential strengths were simulated and pressure transitions were obtained at different temperatures. In the case of weak fluid–wall interaction typical results were found, the gas–liquid transition pressure increases with the temperature. When the fluid–wall becomes more attractive, the transition pressure increases significantly but decreases with the temperature. For a very attractive wall, i.e. the fluid–wall interaction is very strong, the transition pressure decreases with the temperature given a negative slope of the coexistence line in the P-T phase diagram. Analysis of the systems in terms of the energy shows that for weak walls the difference in the potential and kinetic energies drops at the transition pressure and the enthalpy of adsorption is negative whereas for strong walls the difference in energies increases at the transition and the adsorption enthalpy has positive values.

Aspects of Gas Storage: Confined Geometry Effects on the High-Pressure Adsorption Behavior of Supercritical Fluids.

During the last decades, major progress was made concerning the understanding of subcritical low-pressure adsorption of fluids like nitrogen and argon at their boiling temperatures in nanoporous materials. It was possible to understand how structural properties affect the shape of the adsorption isotherms. However, within the context of gas storage applications, supercritical high-pressure gas adsorption is important. A key feature here is that the experimentally determined surface excess adsorption isotherm may exhibit a characteristic maximum at a certain pressure. For a given temperature and adsorptive/adsorbent system, the surface excess maximum (and the corresponding adsorbed amount) is related to the storage capacity of the adsorbent. However, there is still a lack of understanding of how key textural properties such as surface area and pore size affect details of the shape of supercritical high-pressure adsorption isotherms. To address these open questions, we have performed a systematic experimental study assessing the effect of pore size/structure on the supercritical adsorption isotherms of pure fluids such as C2H4, CO2, and SF6 over a wider range of temperatures and pressures on a series of model materials exhibiting well-defined pore sizes, i.e., ordered micro- and mesoporous materials (e.g., NaY zeolite, KIT-6 silica, and MCM-48 silica). A fundamental result of our experiments is a unique fluid-independent correlation between the pressure of the surface excess maximum pmax (at a given temperature) and the pore size (by taking into account the kinetic diameter of the fluid and the underlying effective attractive fluid-wall interaction). Summarizing, our results suggest important structure-property relationships, allowing one to determine, for given thermodynamic conditions, important information related to the optimal operating conditions for supercritical adsorption applications. The insights may also serve as a basis for optimizing and tailoring the properties of nanoporous adsorbent materials for gas storage applications.

Study on free vibration response of a liquid retaining composite structure considering fluid-wall interaction

Study on free vibration response of a liquid retaining composite structure considering fluid-wall interaction

Experimental investigation of the crossflow of water in a 7-pin wire-wrapped rod bundle

In this study, the crossflow of water in a 7-pin wire-wrapped rod bundle was investigated experimentally using particle image velocimetry and the technique of matching index of refraction. Three Reynolds numbers, 3000, 6000, and 9000, were used to examine the effect of the Reynolds number on crossflow. A large-dimension rod bundle was utilized to provide sufficient space for high-resolution measurements. The cross-sectional flow distribution in the wire-wrapped rod bundle was obtained. Both global circulation flow in the bundle outer region and local reverse flow in the bundle interior were identified. In general, crossflow distribution is complex and is characterized by vortices of various scales. Previously, a large-scale vortex has been observed near the rod, which is related to the wall-fluid interaction. However, small vortexes are likely to appear on the lead side of the wire, which is attributed to the blockage effect of the wire. The distributions of the dimensionless velocity and turbulent kinetic energy in three typical subchannels were studied. The features of streamwise flow were also examined briefly. The flow blockage and redistribution caused by the wrapped wires were observed. The experimental data can be applied to validate CFD codes, turbulence models, and subchannel crossflow models.

Insights into an analytical simulation of a natural convection flow controlled by Arrhenius kinetics in a micro-channel

The focus of this paper is the investigation of an Arrhenius-driven chemical reaction in an upstanding micro-channel over an imposed transverse magnetic field with fully developed constant free convection flow. Subject to suitable boundary conditions, the temperature and velocity equations are resolved in non-dimensional form employing the homotopy perturbation method (HPM). the fundamental flow behaviors of temperature, velocity, and volumetric flow are explored as a consequence of regulating characteristics such as fluid-wall interaction parameter, rarefaction parameter, chemical reaction parameters, wall-ambient temperature difference ratio, and Hartman number. The findings are carefully investigated and graphically represented in several mesh grid graphs. It was established that increasing the values of the rarefaction parameters and chemical reaction results in an upsurge in the fluid velocity and volume flow rate, respectively, whereas increasing the Hartman number results in observable flow retardation. Additionally, when the chemical reactant parameter is ignored, the numerical comparison is in excellent agreement with the previously published results.

Phase distribution in nanochannels of supercritical fluid with different fluid–wall interactions

Supercritical fluids (SFs) are classically regarded as single-phase fluids without bubbles or interfaces, but a recent study shows nanobubbles in SFs under unconfined conditions. The objective of this paper is to explore the phase distribution under confined conditions. Molecular dynamics simulations are performed for supercritical argon. Two walls containing the SF have equal fluid–wall interactions with equal and unequal wall temperatures. An external force is applied on the top wall to control the pressure at 1.5Pc, in which Pc is the critical pressure. Periodic boundary conditions are applied on the four side surfaces of the simulation box. The study indicates that the bulk fluid density is not only dependent on pressure and temperature, but also on fluid–wall interactions, this result deviates from the classical theory, where density depends on only pressure and temperature. For strong fluid–wall interactions, three- or five-layer structures are found, including liquid-like (LL) layers on the walls and two-phase-like (TPL) and gas-like (GL) layers (depending on bulk density) in the channel core. For weak fluid–wall interactions, the phase distribution becomes GL on the wall, and TPL and LL (depending on bulk density) in the channel core, which is inverse to those of strong fluid–wall interactions. Correspondingly, the phase distributions for strong and weak fluid–wall interactions can be analogous to annular or Leidenfrost patterns at subcritical pressures, respectively. The density profile is symmetric against the channel centerline at equal wall temperatures, but symmetry-breaking may exist when applying different wall temperatures. This work provides a phase-distribution link between subcritical and supercritical pressures, which is useful for the design and analysis of SF systems.

Mixed Convection Flow in a Micro-channel in the Presence of Magnetic Field and Thermal Property

The fully developed MHD mixed convection flow in a micro channel having variable thermal conductivity is considered. The velocity slip and temperature jump at both plates were taken into consideration. The effects of various flow parameters entering into the problem such as Hartmann number, variable thermal conductivity, mixed convection parameter, rarefaction parameter, fluid-wall interaction parameter and wall-ambient temperature difference ratio were discussed with the aid of line graphs. It is revealed that greater values of variable thermal conductivity tend to significantly improve the temperature and velocity gradients respectively. Furthermore, mixed convection parameter, significantly influence the flow pattern.