Fluid Phase Research Articles

Mineral–water reactions in Earth’s mantle: Predictions from Born theory and ab initio molecular dynamics

Recent studies present compelling evidence that a free aqueous fluid phase exists within the upper mantle. Fluid may be present at depths as great as the transition zone (410–660 km) and possibly beyond. The chemical reactivity of such deep fluids can be predicted from the Born model of solvation. To use the Born model, we need to know the dielectric constant of water under mantle conditions. We have used ab initio molecular dynamics simulations to determine the dielectric constant of water up to a pressure of 30 GPa and a temperature of 3000 K. Increased temperature lowers the dielectric constant and decreases ion solvation, but pressure overcomes this effect. The resulting high dielectric constant suggests that aqueous mantle fluids are highly reactive for ion solvation and mineral dissolution. We tested this by using the Helgeson–Kirkham–Flowers equation of state to estimate free energies of several mineral-solution and ion solvation reactions under mantle conditions. The results support previous estimates of carbonate solubility in the mantle. We also find that mantle fluids may play a key role in transporting ore metals: we evaluated the solubility of chalcopyrite and the complexation of Cu and Fe by Cl under mantle conditions and find that metal complexation is as significant as in ore-forming fluids in the crust. At reasonable conditions of pH and fH2, chalcopyrite is highly soluble. We tentatively hypothesize that exsolved fluids from subducted slabs may extract and mobilize primary sulfides in the mantle, implying potentially deep sources for porphyry copper deposits.

Fluid characterization of oil and gas fields: implications for fault and top seal integrity assessment

Integrity of fault and top seal is a key factor that affects hydrocarbon fluid phase distribution in the subsurface. Mapping fluid property distribution can therefore provide important tools towards assessing seal integrity and trapping mechanisms – two of the most critical elements in petroleum systems analysis towards optimzing exploration and development strategies. This is best achieved by proper fluid characterization that integrates fluid geochemistry and pressure–volume–temperature (PVT) data to identify equilibrated and disequilibrated fluid gradients. Fields from Paleozoic and Mesozoic basins in the Arabian Peninsula at different stages of delineation, appraisal, development and management are discussed as examples to demonstrate the role of fluid characterization in aiding the evaluation of top, lateral and fault seal integrity, and in providing insights into the sealing and buffering effects of reservoir heterogeneity on trapping mechanism, fluid distribution and flow capacity. Examples discussed include (1) reservoir heterogeneity controlling fluid distribution and trapping mechanisms in two neighbouring gas fields, (2) geochemical evidence for a lateral seal separating gas condensate region from oil discovered during field development, (3) solid reservoir bitumen atop a giant gas field, (4) selective gas leakage through anhydrite seal, and (5) geochemical evidence for fault-controlled reservoir compartmentalization rather than a hydrodynamically tilted fluid contact in a field at an appraisal stage where PVT data are limited or inconclusive. Put in structural context, seal-related interpretations of the fluid data are aligned with observations from seismic and geological data on the existence of faults with favourable orientations or facies changes. Thematic collection: This article is part of the Fault and top seals 2022 collection available at: https://www.lyellcollection.org/topic/collections/fault-and-top-seals-2022

Sound-Absorbing, Thermal-Insulating Material Based on Poly(methylsiloxane) Xerogel and Cellulose Nanofibers

The automotive industry needs to improve energy efficiency rapidly to achieve carbon neutrality while creating a safe, secure, and comfortable driving environment for customers. Porous sound-absorbing materials and porous thermal insulators are typically used to satisfy these requirements despite limitations in mass and space. While these porous materials are similar, the microstructures they offer for high performance differ in the size and connectivity of their fluid phases, which enhances the difficulty of achieving excellent sound absorption and thermal insulation in the same material. In this study, a hydrophobic cellulose nanofiber–poly(methylsiloxane) xerogel composite was developed using computational microstructure modeling. This porous material has high porosity and excellent thermal insulation and sound absorption properties.

Multi‐porous extension of anisotropic poroelasticity: Consolidation and related coefficients

AbstractWe propose the generalization of the anisotropic poroelasticity theory. At a large scale, a medium is viewed as quasi‐static, which is the original assumption of Biot. At a smaller scale, we distinguish different sets of pores or fractures that are characterized by various fluid pressures, which is the original poroelastic extension of Aifantis. In consequence, both instantaneous and time‐dependent deformation lead to fluid content variations that are different in each set. We present the equations for such phenomena, where the anisotropic properties of both the solid matrix and pore sets are assumed. Novel poroelastic coefficients that relate solid and fluid phases in our extension are proposed, and their physical meaning is determined. To demonstrate the utility of our equations and emphasize the meaning of new coefficients, we perform numerical simulations of a triple‐porosity consolidation. These simulations reveal positive pore pressure transients in the drained behaviour of weakly connected pore sets, and these may result in the mechanical weakening of the material.

Effect of graphene nanoplatelets induced ethylene glycol/water mixture (50:50) fluid on lithium-battery cooling

Battery technology is the main driving force behind the shift towards emission-free transportation. However, a major obstacle to the widespread adoption of this technology is the need to maintain the battery's temperature at a standard of 27 °C. Traditionally, a mixture of ethylene glycol and water is circulated through the battery pack for cooling, but this method is not sufficient. By contrast, the use of graphene nanoplatelets (GNPs) can improve heat transfer, reducing temperature rise in the battery cell. In this study, a customized battery pack has been simulated using coolants containing varying concentrations of GNPs (ranging from 0.001 vol% to 0.01 vol%) to assess their effectiveness in lowering the operating temperature. The Lagrangian approach has been employed to track the discrete phase particles which couples with Eulerian continuous phase fluid. Results have shown that the pure EG/Water coolant decreases the peak temperature of the system by 16.67% (60 °C–50 °C) which further decreases to 26.85 °C (reduction of 55.25%) till the addition of optimum 0.03 vol% GNP. With the addition of only 0.001 vol% of GNPs, the difference in the peak temperature in the model increases from 10 °C to 31.15 °C as compared to the pure mixture. Higher thermal conductivity, greater surface area and higher specific heat capacity of the particles are attributed for this enhanced cooling.

Modeling coupled growth and motion of solid-air dendrite induced by convection in liquid hydrogen using phase-field lattice Boltzmann method

The safety hazard arising from the growth, condensation and accumulation of trace air in liquid hydrogen deserves attention. In order to predict the microstructural growth evolution and oxygen solute segregation distribution characteristics during solid-air dendrite motion induced by solution convection, a partially saturated bounce-back lattice Boltzmann coupled non-isothermal phase field method (PSLBM-PF) is proposed in this study. The partially saturated bounce-back lattice Boltzmann method (PSLBM) is employed to calculate the flow field and the forces and moments between the fluid and solid phases, and the phase field method (PF) is utilized for the computation of the growth of solid-air dendrites and the distribution of solute segregation. The motion of solid-air dendrites is determined by the momentum equation. The accuracy of the calculated interaction forces between fluid and solid phases was validated through the sedimentation process of circular particles in the liquid, and the capability of the present model to preserve the shape during solid-air dendrite motion (translational and rotational) was confirmed. Subsequently, this model was employed to investigate the growth and sedimentation motion of solid-air dendrites with different growth orientations in the solution. During dendrite settlement, the growth of the lower dendrite arms is promoted, while the settlement velocity and the solid phase fraction are almost unaffected by the growth orientation. Then, the differences in morphology evolution and solute distribution under conditions of forced convection for both stationary and motion are comparatively investigated, utilizing the free growth of solid-air dendrites under convection-free conditions as a reference. Finally, the model was utilized to study the growth of individual solid-air dendrites as well as translational and rotational motion under the action of shear flow. The presence of convection significantly alters the solute and temperature distributions at the solid-liquid interface, thereby influencing the dendrite growth process. The simulation results indicate that this model can predict the solid-air dendrites microstructural growth evolution and oxygen solute segregation distribution accompanying the convection and motion.

Thermodynamics and collective modes in hydrogen-bonded fluids.

The thermodynamics of liquids and supercritical fluids is notorious for eluding a general theory, as can be done for crystalline solids on the basis of phonons and crystal symmetry. The extension of solid state notions, such as configurational entropy and phonons, to the liquid state remains an intriguing but challenging topic. This is particularly true for liquids, such as water, whose many structural anomalies give it unique properties. Here, for simple fluids, we specify the thermodynamics across the liquid, supercritical, and gaseous states using the spectrum of propagating phonons, thereby determining the non-ideal entropy of the fluid using a single parameter arising from this phonon spectrum. This identifies a marked distinction between these "simple" fluids and hydrogen bonded fluids whose non-ideal entropy cannot be determined by the phonon spectrum alone. We relate this phonon theory of thermodynamics to the previously observed excess entropy scaling in liquids and how the phonon spectrum creates corresponding states across the fluid phase diagram. Although these phenomena are closely related, there remain some differences, in practice, between excess entropy scaling and the similar scaling seen due to phonon thermodynamics. These results provide important theoretical understanding to supercritical fluids, whose properties are still poorly understood despite widespread deployment in environmental and energy applications.

Deep learning-based pore network generation: Numerical insights into pore geometry effects on microstructural fluid flow behaviors of unconventional resources

Pore-scale transport behaviors and mechanisms of rock reservoirs are still not well understood to increase unconventional resource production. This work mainly focuses on proposing a deep learning-based method to rapidly construct optimal pore network with different pore types, and deeply analyze its effects on pore-scale transport behaviors and mechanisms. The pore-scale variables reservoir evaluation indexes are defined to quantitatively evaluate pore geometry effects on the properties and production of rock reservoirs. The two-phase displacement simulations in pore network are conducted to study microstructural flow behaviors and transport mechanisms. Results suggest that the deep learning-based digital labeling algorithm (DL-DLA) has excellent abilities to rapidly construct pore network with errors less than 5%, compared with the classical algorithms. Square pores and circle throats are suggested as the optimal pore network assembly, considering the fluid phase drainage efficiency and production rate. The microstructural transport mechanisms are concluded as the pore-throat drainage, pore-filling, fluid phase mixing and fluid phase equilibrium processes. The novel theoretical relation between fluid phase drainage and microscopic production indexes provides effective tools to estimate rock reservoir production with errors all less than 10%, which are helpful for the technique developments to increase the production of unconventional resources in rock reservoirs.

Simulation on two-phase refrigerant compression in the cylinder of rotary compressors using CFD method

The two-phase compression process in the rotary compressor often occurs, such as defrosting and startup processes, which has a significant impact on the performance and reliability of air conditioning systems. In this paper, the CFD simulations predicting the two-phase refrigerant compression process in the compressor cylinder are conducted using the commercial software ANSYS Fluent. The dynamic mesh for the fluid domain and phase change model for the refrigerant are considered in the simulation. Effects of initial liquid volume fraction, refrigerant type and compressor type on the two-phase compression characteristics using R290 as refrigerant are carried out. Variations of the pressure, temperature, gas fraction distribution and evaporation rate in the cylinder are discussed. The results show that most liquid accumulates near the leakage gap and the bottom of the compression chamber during the two-phase compression process. The peak pressure during the two-phase compression decreases with the increase of the liquid volume fraction. The evaporation rate of R32 in the cylinder is much higher than that of R290. The maximum pressure of the reciprocating compressor is 2.26 times higher than that of the rotary compressor.

A Volume-Averaged Hyperbolic System of Governing Equations for Granular Turbulent Flow Modeling With Phase Change

Abstract A formulation is developed using volume-averaging and the concept of added mass to derive a hyperbolic system of governing equations for modeling turbulent, dense granular flows. The large eddy simulations (LES) framework is employed for the fluid phase, whereas the solid phase equations are based on enlarged Kinetic Theory concepts. To obtain the LES equations, the volume-averaged equations are filtered and the filtered terms not directly computable from the LES solution are generically modeled. Additionally, the pseudo-turbulent kinetic energy (PTKE) is included in the formulation and it is shown how its contribution is distinct from turbulence and leads to different terms that must be modeled in the conservation equations. Volume-averaging of the continuity, momentum and energy equations result in many integrals that are used to rigorously define the meaning of terms that have only been included heuristically in existing formulations. Simulations with this model are conducted in a configuration representing the interaction of a turbulent supersonic jet with a bed of solid particles. The results are analyzed to demonstrate hyperbolicity. Comparisons of results from a model including PTKE and one excluding it show that the inclusion of PTKE has no role in bestowing hyperbolicity to the model, and furthermore does not affect the macroscopic aspects of the crater. Comparisons between results obtained with a hyperbolic model and a model that is hyperbolic everywhere except in regions of particle/fluid interaction show that the macroscopic crater aspects are different, affecting the crater shape and topography.

Influence of variable viscosity and local thermal non-equilibrium on nanofluid flow stability in an inclined porous channel

This study delves into the influence of local thermal non-equilibrium and changing viscosity on the stability of nanofluid flow in an inclined porous channel. The flow in the porous region governs Brinkman’s equation as well as a three-field model for temperature, with each field constitute the fluid, particle, and solid-matrix phases individually. Eigenvalue problem for a perturbed state is obtained using a normal mode analysis, and the problem is afterwards solved by the utilization of the Chebyshev spectral collocation method. Impact of various local thermal non-equilibrium parameters, critical Rayleigh number, and associated wavenumber are graphically displayed. Increasing values of the modified thermal capacity ratios, modified thermal diffusivity ratios, variable viscosity parameter, and channel inclination decrease the system’s stability for the interphase heat transfer parameter, which means these parameters destabilize the flow. Flow is most unstable when the channel is vertically oriented and the variable viscosity parameter ([Formula: see text]) = 0.5.

Nanobiolubricant grinding: a comprehensive review

AbstractMinimum quantity lubrication (MQL), which considers the cost, sustainability, flexibility, and quality, has been actively explored by scholars. Nanoadditive phases have been widely investigated as atomizing media for MQL, aimed at enhancing the heat transfer and friction reduction performance of vegetable-oil-based biolubricants. However, the industrial application of nano-enhanced biolubricants (NEBL) in grinding wheels and workpiece interfaces as a cooling and lubricating medium still faces serious challenges, which are attributed to the knowledge gap in the current mapping between the properties and grindability of NEBL. This paper presents a comprehensive literature review of research developments in NEBL grinding, highlighting the key challenges, and clarifies the application of blind spots. Firstly, the physicochemical properties of the NEBL are elaborated from the perspective of the base fluid and nanoadditive phase. Secondly, the excellent grinding performance of the NEBL is clarified by its distinctive film formation, heat transfer, and multiple-field mobilization capacity. Nanoparticles with high thermal conductivity and excellent extreme-pressure film-forming properties significantly improved the high-temperature and extreme-friction conditions in the grinding zone. Furthermore, the sustainability of applying small amounts of NEBL to grinding is systematically evaluated, providing valuable insights for the industry. Finally, perspectives are proposed to address the engineering and scientific bottlenecks of NEBL. This review aims to contribute to the understanding of the effective mechanisms of NEBL and the development of green grinding technologies.

Phase envelopes in reservoir fill analysis: Two contrasting scenarios

Phase envelopes are routinely employed by reservoir engineers for fluid characterisation. These envelopes are controlled by reservoir fluid composition, pressure and temperature. As a result of increasing source-rock maturation, fluids with decreasing molecular weights and densities and increasing gas-to-oil ratios (and hence different phase envelopes) are generated, which are thus linked to fluid history. In addition to their importance for exploration, charge models can play a key role in constraining reservoir models and optimising field development, particularly when pressure–volume-temperature (PVT) data are properly integrated with fluid geochemistry. Two contrasting scenarios of fluid phase evolution from two different fields are presented, and their relations to charge analysis and reservoir models are discussed. The first example discusses the identification, based on hydrocarbon geochemistry complemented by overlapping modeled phase envelopes, of compartmentalised filling cycles in what was initially considered a single oil-rimmed gas accumulation. The second example presents an opposite scenario where two wet gas accumulations 20-km apart laterally and 400-feet average depth difference appear to represent a single more-expansive accumulation spread over areas of variable PVT conditions and reservoir qualities. The wet gas across both accumulations is characterised by a continuous phase evolution pattern that shrinks systematically (cricondentherm shifts to lower temperature and cricondenbar to lower pressure), suggestive of phase fractionation of a charge of single maturity. The proposed gas distribution model represents a discovery of a hybrid conventional and unconventional (tight sand) system, with potential for basin-centered gas. These findings provided better understanding of observed and projected fluids, impacting the development and completion plans by locating new gas producers. A recent well drilled midway between the two accumulations indeed tested wet gas, confirming fluid connectivity. Future work will attempt to link the gas distribution model with seismic attributes.

Automated Equations of State Tuning Workflow Using Global Optimization and Physical Constraints

A computational model that can accurately describe the thermodynamics of a hydrocarbon system and its properties under various conditions is a prerequisite for running reservoir and pipeline simulations. Cubic Equations of State (EoS) are mathematical tools used to model the phase and volumetric behavior of reservoir fluids when compositional effects need to be considered. To anticipate uncertainty and enhance the quality of their predictions, EoS models must be adjusted to adequately match the available lab-measured PVT values. This task is challenging given that there are many potential tuning parameters, thus leading to various tuning results of questionable validity. In this paper, we present an automated EoS tuning workflow that employs a Generalized Pattern Search (GPS) optimizer for efficient tuning of a cubic EoS model. Specifically, we focus on the Peng–Robinson (PR) model, which is the oil and gas industry standard, to accurately capture the behavior of diverse multicomponent, complex hydrocarbon mixtures encountered in subsurface reservoirs. This approach surpasses the limitations of conventional gradient-based (GB) methods, which are susceptible to getting trapped in local optima. The proposed technique also allows physical constraints to be imposed on the optimization procedure. A gas condensate and an H2S-rich oil were used to demonstrate the effectiveness of the GPS algorithm in finding an optimized solution for high-dimensional search spaces, and its superiority over conventional gradient-based optimization was confirmed by automatically tracking globally optimal and physically sound solutions.

Thermal Conductivity of a Fluid-Filled Nanoporous Material: Underlying Molecular Mechanisms and the Rattle Effect.

Nanoporous materials are central to the energy and environmental crisis, with key applications in adsorption, separation, and catalysis. While confinement and surface effects on fluids severely confined in their porosity are well documented, the thermal behavior of nanoporous solids subjected to fluid adsorption remains puzzling in many aspects. With striking phenomena such as the so-called rattle effect, through which fluid/solid collisions decrease the overall thermal conductivity, the solid thermal conductivity and, more generally, heat transfer and dispersion in these complex systems challenge classical approaches (e.g., mixing rules including effective medium approaches fail to capture such effects as shown here). In particular, a robust molecular framework to describe the crossover between the decrease in thermal conductivity through the rattle effect in very narrow pores and the increase in thermal conductivity when replacing vacuum with a fluid phase in larger pores is still missing. Here, using a prototypical model of fluid-filled nanoporous materials (a Lennard-Jones phase confined in an all-silica zeolite), we perform a molecular simulation study to shed light on the parameters that govern the rattle effect in nanoporous solids. First, by varying the fluid/fluid, fluid/solid, and solid/solid interaction strengths as well as the fluid number density and mass density, we unravel the ingredients that lead to the essential coupling between fluid adsorption and phonon transport. Second, despite this complex interplay, inspired by pioneering molecular approaches on the rattle effect, we show that all data obey a simple statistical physics model that relies on the change in the speed of sound due to the fluid adsorbed density and the decrease in phonon lifetime due to scattering by fluid molecules. This framework, which provides a simple formalism to rationalize the thermal behavior of this class of solid/fluid composites, points to a decrease in thermal conductivity upon fluid confinement (up to 30% in some cases). Such an effect paves the way for the design of novel applications involving fluids in interaction with nanoporous materials.

Influence of Surface Roughness on Interfacial Properties of Particle Networks

Influence of Surface Roughness on Interfacial Properties of Particle Networks

Understanding the Retention of Vaping Additives in the Lungs: Model Lung Surfactant Membrane Perturbation by Vitamin E and Vitamin E Acetate.

Deviations from the normal physicochemical and functional properties of pulmonary surfactants are associated with the incidence of lung injury and other respiratory disorders. This study aims to evaluate the alteration of the 2D molecular organization and morphology of pulmonary surfactant model membranes by the electronic cigarette additives α-tocopherol (vitamin E) and α-tocopherol acetate (vitamin E acetate), which have been associated with lung injury, termed e-cigarette or vaping-use-associated lung injury (EVALI). The model membranes used contained a 7:3 molar ratio of DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphocholine) and POPG (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol) to which α-tocopherol and α-tocopherol acetate were added to form mixtures of up to 20 mol % additive. The properties of the neat tocopherol additives and DPPC/POPG (7:3) mixtures with increasing molar proportions of additive were evaluated by surface pressure-area isotherms, excess area calculations, Brewster angle microscopy, grazing incidence X-ray diffraction, X-ray reflectivity, and atomic force microscopy. The addition of either additive alters the essential phase balance of the model pulmonary surfactant membrane by generating a greater proportion of the fluid phase. Despite this net fluidization, both tocopherol additives have space-filling effects on the liquid-expanded and condensed phases, yielding negative excess areas in the liquid-expanded phase and reduced tilt angles in the condensed phase. Both tocopherol additives alter the stability of the fluid phase, pushing the eventual collapse of this phase to higher surface pressures than the model membrane in the absence of an additive.

Radiation effect on convective boundary layer dusty flow over a stretching surface

The effect of radiation evolved from fluids and particles on a convective balanced boundary layer dusty fluid flow model has been analyzed over a vertical stretching surface. Models are available with the consideration of radiation and viscous dissipation in fluid phase only. However, an equal and opposite reaction/force is also developed in the particle/dust phase, which was not taken into account in the previous literature. So, this paper investigates a model where the radiation and viscous dissipation are coupled through both the fluid and particle phase equations. A linear stretching of surface generates the boundary layer flow. By the help of suitable similar transformation, the prevailing equations are transferred to ordinary non-linear differential equations of order three and are solved numerically by the bvp4c method of MATLAB. An analysis has been performed to show the effectiveness of different thermophysical parameters on different boundary layer characteristics. The numerical results are in good agreement with the past literature, validating the present method and result. Graphs are plotted for different flow characteristics to explore the physics of problem.

A charge-dependent long-ranged force drives tailored assembly of matter in solution.

The interaction between charged objects in solution is generally expected to recapitulate two central principles of electromagnetics: (1) like-charged objects repel, and (2) they do so regardless of the sign of their electrical charge. Here we demonstrate experimentally that the solvent plays a hitherto unforeseen but crucial role in interparticle interactions, and importantly, that interactions in the fluid phase can break charge-reversal symmetry. We show that in aqueous solution, negatively charged particles can attract at long range while positively charged particles repel. In solvents that exhibit an inversion of the net molecular dipole at an interface, such as alcohols, we find that the converse can be true: positively charged particles may attract whereas negatives repel. The observations hold across a wide variety of surface chemistries: from inorganic silica and polymeric particles to polyelectrolyte- and polypeptide-coated surfaces in aqueous solution. A theory of interparticle interactions that invokes solvent structuring at an interface captures the observations. Our study establishes a nanoscopic interfacial mechanism by which solvent molecules may give rise to a strong and long-ranged force in solution, with immediate ramifications for a range of particulate and molecular processes across length scales such as self-assembly, gelation and crystallization, biomolecular condensation, coacervation, and phase segregation.

Experimental and numerical investigation of the effect of deep-sea mining vehicles on the discharge plumes

During mining activities, deep-sea mining vehicles (DSMVs) are highly susceptible to causing massive disturbance to the seafloor sediment, resulting in the formation of plumes due to underlying turbulence and currents. To gain a better understanding of the dispersion mechanism of sediment plumes, both experimental and numerical methods were employed. The numerical model was primarily used to characterize the solidity and liquidity of the sediment plume through volume of fluid and discrete phase model methods, respectively. The experimental data were validated against the numerical results. The plume distribution was studied in physical experiments for three different DSMV parameters. The study findings indicate that the discharge of the plume in the near field occurs in three stages due to a combination of plume release inertial forces, negative buoyancy in the water column, and wall restoring forces. Additionally, the increase in the travel velocity of the DSMV reduces the propagation of the plume in the direction of discharge and instead increases its lateral spread across the bottom surface. As the size of the DSMV decreases in three dimensions, changes in the vertical vortex structure become dominant in the plume distribution. This leads to a reduction in the length of the plume head and a faster sinking of the plume. When the wake Froude number Frw is between 0.7 and 6.8, representing the wake turbulence effect of DSMV on plume discharge, the diffusion width of the plume on the bottom surface is linearly related to Frw.