Simple Fluid Research Articles

Using the Zeno line to assess and refine molecular models.

The Zeno line is the locus of points on the temperature-density plane where the compressibility factor of the fluid is equal to one. It has been observed to be straight for a broad variety of real fluids, although the underlying reasons for this are still unclear. In this work, a detailed study of the Zeno line and its relation to the vapor-liquid coexistence curve is performed for two simple model pair-potential fluids: attractive square-well fluids with varying well-widths λ and Mie n-6 fluids with different repulsive exponents n. Interestingly, the Zeno lines of these fluids are curved, regardless of the value of λ or n. We find that for square-well fluids, λ ≈ 1.8 presents a Zeno line, which is the most linear over the largest temperature range. For Mie n-6 fluids, we find that the straightest Zeno line occurs for n between 8 and 10. Additionally, the square-well and Mie fluids with the straightest Zeno line showed the closest quantitative agreement with the vapor-liquid coexistence curve for experimental fluids that follow the principle of corresponding states (e.g., argon, xenon, krypton, methane, nitrogen, and oxygen). These results suggest that the Zeno line can provide a useful additional feature, in complement to other properties, such as the phase envelope, to evaluate molecular models.

Hydrodynamization in hybrid Bjorken flow attractors

Hybrid fluid models, consisting of two sectors with more weakly and more strongly self-interacting degrees of freedom coupled consistently as in the semi-holographic framework, have been shown to exhibit an attractor surface for Bjorken flow. Retaining only the simple viscid fluid descriptions of both sectors, we find that, on the attractor surface, the hydrodynamization times of both subsectors decrease with increasing total energy density at the respective point of hydrodynamization following a conformal scaling, reach their minimum values, and subsequently rise rapidly. The minimum values are obtained when the respective energy densities are of the order of the inverse of the dimensionful inter-system coupling. Restricting to attractor curves which can be matched to glasma models at a time set by the saturation scale for both p-p and Pb-Pb collisions, we find that the more weakly coupled sector hydrodynamizes much later, and the strongly coupled sector hydrodynamizes earlier in p-p collisions, since the total energy densities at the respective hydrodynamization times of these sectors fall inside and outside of the conformal window. This holds true also for phenomenologically relevant solutions that are significantly away from the attractor surface at the time we match to glasma models.

Instability in strongly stratified plane Couette flow, with application to supercritical fluids.

This paper addresses the stability of plane Couette flow in the presence of strong density and viscosity stratifications. It demonstrates the existence of a generalised inflection point that satisfies the generalised Fjørtoft's criterion of instability when a minimum of kinematic viscosity is present in the base flow. The characteristic scales associated with this minimum are identified as the primary controlling parameters of the associated instability, regardless of the type of stratification. To support this finding, analytical stability models are derived in the long wave approximation using piecewise linear base flows. Numerical stability calculations are carried out to validate these models and to provide further information on the production of disturbance vorticity. All instabilities are interpreted as arising from the interaction between two vorticity waves. Depending on the type of stratification, these two waves are produced by different physical mechanisms. When both strong density and viscosity stratifications are present, we show that they result from the concurrent action of shear and inertial baroclinic effects. The stability models developed for simple fluid models ultimately shed light on a recently observed unstable mode in supercritical fluids (Ren et al., J. Fluid Mech., vol. 871, 2019, pp. 831-864), providing a quantitative prediction of the stability diagram and identifying the dominant mechanisms at play. Furthermore, our study suggests that the minimum of kinematic viscosity reached at the Widom line in these fluids is the leading cause of their instability. The existence of similar instabilities in different fluids and flows (e.g., miscible fluids) is finally discussed.

Freezing density scaling of transport coefficients in the Weeks-Chandler-Andersen fluid.

It is shown that the transport coefficients (self-diffusion, shear viscosity, and thermal conductivity) of the Weeks-Chandler-Andersen (WCA) fluid along isotherms exhibit a freezing density scaling (FDS). The functional form of this FDS is essentially the same or closely related to those in the Lennard-Jones fluid, hard-sphere fluid, and some liquefied noble gases. This proves that this FDS represents a quasi-universal corresponding state principle for simple classical fluids with steep interactions. Some related aspects, such as a Stokes-Einstein relation without a hydrodynamic diameter and gas-to-liquid dynamical crossover, are briefly discussed. Simple fitting formulas for the transport coefficients of the dense WCA fluid are suggested.

Finite size effects and optimization of the calculation of the surface tension in surfactant mixtures at liquid/vapour interfaces

The surface tension of monolayers with mixtures of anionic and nonionic surfactant at the liquid/vapour interface is studied. Previous works have observed that calculations of the surface tension of simple fluids show artificial oscillations for small interfacial areas, indicating that the surface tension data fluctuate due to the finite size effects and periodic boundary conditions. In the case of simulations of monolayers composed of surfactant mixtures, the surface tension not only oscillates for small areas but can also give non-physical data, such as negative values. Analysis of the monolayers with different surfactant mixtures, ionic (DTAB, CTAB, SDS) and nonionic (SB3-12), was done for density profiles, parameters of order and pair correlation functions for small and large box areas and all of them present similar behaviour. The fluctuations and the non-physical values of the surface tension are corrected when boxes with large interfacial areas are considered. The results indicate that in order to obtain reliable values of the surface tension, in computer simulations, it is important to choose not only the correct force field but also the appropriate size of the simulation box.

Outward migration in Nascent stellar groups

ABSTRACT As a stellar group forms within its parent molecular cloud, new members first appear in the deep interior. These overcrowded stars continually diffuse outward to the cloud boundary, and even beyond. Observations have so far documented only the interior drift. Those stars that actually leave the cloud form an expanding envelope that I call the ‘stellar mantle.’ Simple fluid models for the cloud and mantle illustrate their basic structure. The mantle’s expansion speed is subsonic with respect to the cloud’s dynamical temperature. I describe, in qualitative terms, how the expanding mantle and Galactic tidal radius might together shape the evolution of specific types of stellar groups. The massive stars in OB associations form in clouds that contract before extruding a substantial mantle. In contrast, the more slowly evolving clouds forming open clusters and T associations have extended mantles that encounter a shrinking tidal radius. These clouds are dispersed by internal stellar outflows. If the remaining group of stars is gravitationally bound, it appears as a long-lived open cluster, truncated by the tidal radius. If the group is unbound, it is a late-stage T association that will soon be torn apart by the tidal force. The ‘distributed’ populations of pre-main sequence stars observed in the outskirts of several star-forming regions are too distant to be stellar mantles. Rather, they could be the remnants of especially low-mass T associations.

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.

Influence of repulsion on entropy scaling and density scaling of monatomic fluids.

Entropy scaling is applied to the shear viscosity, self-diffusion coefficient, and thermal conductivity of simple monatomic fluids. An extensive molecular dynamics simulation series is performed to obtain these transport properties and the residual entropy of three potential model classes with variable repulsive exponents: n, 6 Mie (n = 9, 12, 15, and 18), Buckingham's exponential-six (α = 12, 14, 18, and 30), and Tang-Toennies (αT = 4.051, 4.275, and 4.600). A wide range of liquid and supercritical gas- and liquid-like states is covered with a total of 1120 state points. Comparisons to equations of state, literature data, and transport property correlations are made. Although the absolute transport property values within a given potential model class may strongly depend on the repulsive exponent, it is found that the repulsive steepness plays a negligible role when entropy scaling is applied. Hence, the plus-scaled transport properties of n, 6 Mie, exponential-six, and Tang-Toennies fluids lie basically on one master curve, which closely corresponds with entropy scaling correlations for the Lennard-Jones fluid. This trend is confirmed by literature data of n, 6 Mie, and exponential-six fluids. Furthermore, entropy scaling holds for state points where the Pearson correlation coefficient R is well below 0.9. The condition R > 0.9 for strongly correlating liquids is thus not necessary for the successful application of entropy scaling, pointing out that isomorph theory may be a part of a more general framework that is behind the success of entropy scaling. Density scaling reveals a strong influence of the repulsive exponent on this particular approach.

Compact Viscosity Sensors for Downhole Enhanced Oil Recovery Polymer Fluid Degradation Monitoring

Summary There are currently no technologies available to measure polymer solution viscosities at realistic downhole conditions in a well during enhanced oil recovery (EOR). In this paper, custom-made probes using quartz tuning fork (QTF) resonators are demonstrated for measurements of viscosity of polymer fluids in the laboratory. The electromechanical response of the resonators was calibrated in simple Newtonian fluids and in non-Newtonian polymer fluids at different concentrations. The responses were then used to measure field-collected samples of polymer injection fluids. In the polymer fluids, the measured viscosity values by tuning forks were lower than those measured by the conventional rheometer at 6.8 s−1, closer to the solvent viscosity values. However, the predicted rheometer viscosity vs. QTF-measured viscosity showed a distinct exponential correlation (R2=0.9997), allowing for an empirical calibration between the two viscometers for fluids having the same solvent and polymer compositions. The QTF sensors produced acceptable viscosity measurements of polymer fluids within the required polymer concentration ranges used in the field and predicted field sample viscosities with less than 1–2 cp (or 10–20%) error from the rheometer data. Results were validated based on separate independent tests where the devices were used to measure the viscosity of Newtonian fluids and non-Newtonian polymer fluids in a series of consecutive dip tests, simulating more realistic usage. These devices can be used to measure either the “relative” viscosity changes from a polymer solution prior and post-injection or to measure a “calibrated” viscosity via empirical exponential correlation. The compact QTF sensors developed in this study can be easily integrated into portable systems for laboratory or wellsite deployment as well as logging tools for downhole deployment. This work also demonstrates the ability of these QTF devices to make sensitive viscosity measurements at high-frequencies, opening opportunities for their use in high-frequency rheology studies of EOR fluids.

Microclimate Investigation in a Conference Room with Thermal Stratification: An Investigation of Different Air Conditioning Systems

This paper investigates the microclimate in a conference room with thermal stratification, taking as a case study the chapel of Villa San Saverio, now the seat of the “Scuola Superiore” of the University of Catania (Italy). Surveys of the former chapel were conducted to monitor air temperature and relative humidity. Subsequently, the investigation relied on numerical simulations of a simplified computational fluid dynamics (CFD) model built with the DesignBuilder v7.0 software and validated by comparison with measured values. Simulations were then carried out considering three different scenarios: the current state without any HVAC system and two possible HVAC system configurations providing both air conditioning and ventilation. The results show that, from a comfort perspective, a lightweight radiant floor heating system, assisted by an appropriate ventilation system for air renewal placed at the floor level near the occupants, is preferable to floor-level fan coils and high ventilation channels. Furthermore, this was also confirmed by a preliminary energy analysis of the two HVAC options, where the ventilation effectiveness of the winter period, the temperature of the water the emitters are fed, the consequent COP value of the heat pump, and the electricity consumption were taken into consideration.

Critical-point wedge filling and critical-point wetting.

For simple fluids adsorbed at a planar solid substrate (modeled as an inert wall) it is known that critical-point wetting, that is, the vanishing of the contact angle θ at a temperature T_{w} lying below that of the critical point T_{c}, need not occur. While critical-point wetting necessarily happens when the wall-fluid and fluid-fluid forces have the same range (e.g., both are long ranged or both short ranged) nonwetting gaps appear in the surface phase diagram when there is an imbalance between the ranges of these forces. Here we show that despite this, the convergence of the lines of constant contact angle, 0<θ<π, to an ordinary surface phase transition at T_{c}, means that fluids adsorbed in wedges (and cones) always exhibit critical-point filling (wedge wetting or wedge drying) regardless of the range and imbalance of the forces. We illustrate the necessity of critical-point filling, even in the absence of critical-point wetting, using a microscopic model density functional theory of fluid adsorption in a right angle wedge, with dispersion and also retarded dispersionlike wall-fluid forces. The location and order of the filling phase boundaries are determined and shown to be in excellent agreement with exact thermodynamic requirements and also predictions for critical singularities based on interfacial models.

Resistivities across the vapor–liquid interface of a simple fluid: An assessment of methods

Heat and mass transfer across the interface between liquid and vapor is studied by means of molecular dynamics simulation. Two scenarios are considered to access the interface resistivities, specifying either the evaporation rate or the temperature gradient. Spatially resolved profiles of density, temperature, chemical potential, pressure tensor elements, and hydrodynamic velocity are sampled with large-scale molecular dynamics simulations to elucidate the structural and dynamic properties across the interface under non-equilibrium conditions. The employed interaction model is appropriate for simple fluids, like argon, while its thermodynamic properties in bulk phases are fully known. Most of the temperature range from the triple point to the critical point is investigated, varying the heat flux and the particle flux over one to two orders of magnitude. Different approaches are followed to determine the interface resistivities, and their results are compared to literature data and kinetic gas theory. It is found that the interface resistivities are a sole function of the interface temperature and are independent of the chemical potential gradient or the temperature gradient. This also holds for its thickness and surface tension up to the very large gradients that are typically imposed in molecular dynamics simulations. It stands to reason that this is also the case under the presence of gradients with a magnitude that is technically relevant and thus much smaller.

Transverse magnetic field effects on the high-voltage pulsed discharge plasma in helium

This study investigates the effect of a transverse magnetic field on high-voltage pulsed discharge in helium at a pressure of 30 Torr. A simple two-dimensional fluid model that describes the high-voltage pulsed discharge in helium in a transverse weak magnetic field (B = 0.4 T) is presented, which uses an empirical relation to account for the magnetic field. The results of using the empirical relation for the effective field agree well with the experimental results. The dynamics of discharge development in the presence of the magnetic field is also investigated. The magnetic field does not significantly affect the gas-discharge development dynamics in helium at a pressure of 30 Torr.

Nanofluidic systems for ion transport with tunable surface charges: fabrications, characterizations, and applications

Nanofluidics deals with the statics and dynamics of simple and complex fluids in systems with at least one dimension below 100 nm. Under strong nanoconfinements, flows may show diverse phenomena, which find rich applications in a variety of areas. In the past decades, nanofluidics has attracted great interest. Particularly, surface charge-governed ion transport in nanofluidic systems shows new flow fashions that cannot be observed in bulk systems and have been applied in different fields in science and engineering. These applications have motivated many efforts in developing surface charge-governed nanofluidic systems, including device fabrications and characterizations. Recent advances in nanotechnology have led to significant progress in surface modifications, which offer new opportunities for surface charge-governed nanofluidics systems. In this review, we discuss recent development of nanofluidic systems with tunable surface charges. Specifically, relevant theories, experimental approaches, and performance comparisons regarding the state-of-the-art fabrication techniques, characterization methods, and applications are presented. Finally, we provide a perspective about the possible future topics and applications for advancing nanofluidic systems with tunable surface charge properties.

No yield stress required: Stress-activated flow in simple yield-stress fluids

An elastoviscoplastic constitutive equation is proposed to describe both the elastic and rate-dependent plastic deformation behavior of Carbopol® dispersions, commonly used to study yield-stress fluids. The model, a variant of the nonlinear Maxwell model with stress-dependent relaxation time, eliminates the need for a separate Herschel–Bulkley yield stress. The stress dependence of the viscosity was determined experimentally by evaluating the steady-state flow stress at a constant applied shear rate and by measuring the steady-state creep rate at constant applied shear stress. Experimentally, the viscosity’s stress-dependence was confirmed to follow the Ree–Eyring model. Furthermore, it is shown that the Carbopol® dispersions used here obey time-stress superposition, indicating that all relaxation times experience the same stress dependence. This was demonstrated by building a compliance mastercurve using horizontal shifting on a logarithmic time axis of creep curves measured at different stress levels and by constructing mastercurves of the storage- and loss-modulus curves determined independently by orthogonal superposition measurements at different applied constant shear stresses. Overall, the key feature of the proposed constitutive equation is its incorporation of a nonlinear stress-activated change in relaxation time, which enables a smooth transition from elastic to viscous behavior during start-up flow experiments. This approach bypasses the need for a distinct Herschel–Bulkley yield stress as a separate material characteristic. Additionally, the model successfully replicates the observed steady-state flow stress in transient-flow scenarios and the steady-state flow rate in creep experiments, underlining its effectiveness in capturing the material’s dynamic response. Finally, the one-dimensional description is readily extended to a full three-dimensional finite-strain elastoviscoplastic constitutive equation.

Tuning Wetting-Dewetting Thermomechanical Energy for Hydrophobic Nanopores via Preferential Intrusion.

Heat and the work of compression/decompression are among the basic properties of thermodynamic systems. Being relevant to many industrial and natural processes, this thermomechanical energy is challenging to tune due to fundamental boundaries for simple fluids. Here via direct experimental and atomistic observations, we demonstrate, for fluids consisting of nanoporous material and a liquid, one can overcome these limitations and noticeably affect both thermal and mechanical energies of compression/decompression exploiting preferential intrusion of water from aqueous solutions into subnanometer pores. We hypothesize that this effect is due to the enthalpy of dilution manifesting itself as the aqueous solution concentrates upon the preferential intrusion of pure water into pores. We suggest this genuinely subnanoscale phenomenon can be potentially a strategy for controlling the thermomechanical energy of microporous liquids and tuning the wetting/dewetting heat of nanopores relevant to a variety of natural and technological processes spanning from biomedical applications to oil-extraction and renewable energy.

Enhanced thermal study in hybrid nanofluid flow in a channel motivated by graphene/Fe3O4 and Newtonian heating

The significance of advanced hybrid type nanofluids cannot be avoided because of their multiple heat transport applications. These are not only in applied thermal, mechanical, chemical engineering but also use as coolant for nuclear reactors, paint, medical sciences and manufacturing of various home products. The dynamical study of fluid characteristics inside a channel with slowly expanding/contracting walls is a fascinating research topic. Therefore, the key aims of this research are to formulate a hybrid nanoliquid model using graphene and Fe3O4 nanoparticles. Further, physical effects of practical interest like Joule heating, magnetic field are merged in the model. After that, numerical tool used to solve it and then demonstrated the results via graphical aid. The results shown that the when the nanoparticles amount taken from 0.01 % to 0.06 % then the density changes from 1.00042 to 1.00252 (nanofluid), 1.00067 to 1.00277 (hybrid) and 1.00025 to 1.0015 (nano), 1.00125 to 1.0025 (hybrid). In similar way, thermal conductance boosted from 1.00025 to 1.0015 (nano) and 1.00085 to 1.0021 (hybrid). For elongating walls (α=2.0,4.0,6.0,8.0), the velocity increased and examined maximum at the center. The absorber walls (S=0.1,0.2,0.3,0.4) highly controlled the fluid motion and the particles at η=−1.0 and η=1.0 accelerates inconsequentially. The high energy dissipation, thermal radiations (Rd=0.1,0.3,0.5,0.7) and Re1=0.1,0.2,0.3,0.4 augmented the temperature mechanism in nano, hybrid and simple fluids.

On De Gennes narrowing of fluids confined at the molecular scale in nanoporous materials.

Beyond well-documented confinement and surface effects arising from the large internal surface and severely confining porosity of nanoporous hosts, the transport of nanoconfined fluids remains puzzling in many aspects. With striking examples such as memory, i.e., non-viscous effects, intermittent dynamics, and surface barriers, the dynamics of fluids in nanoconfinement challenge classical formalisms (e.g., random walk, viscous/advective transport)-especially for molecular pore sizes. In this context, while molecular frameworks such as intermittent Brownian motion, free volume theory, and surface diffusion are available to describe the self-diffusion of a molecularly confined fluid, a microscopic theory for collective diffusion (i.e., permeability), which characterizes the flow induced by a thermodynamic gradient, is lacking. Here, to fill this knowledge gap, we invoke the concept of "De Gennes narrowing," which relates the wavevector-dependent collective diffusivity D0(q) to the fluid structure factor S(q). First, using molecular simulation for a simple yet representative fluid confined in a prototypical solid (zeolite), we unravel an essential coupling between the wavevector-dependent collective diffusivity and the structural ordering imposed on the fluid by the crystalline nanoporous host. Second, despite this complex interplay with marked Bragg peaks in the fluid structure, the fluid collective dynamics is shown to be accurately described through De Gennes narrowing. Moreover, in contrast to the bulk fluid, the departure from De Gennes narrowing for the confined fluid in the macroscopic limit remains small as the fluid/solid interactions in severe confinement screen collective effects and, hence, weaken the wavevector dependence of collective transport.

An analytic model for the flow induced in syringomyelia cavities

A simple two-dimensional fluid–structure interaction problem, involving viscous oscillatory flow in a channel separated by an elastic membrane from a fluid-filled slender cavity, is analysed to shed light on the flow dynamics pertaining to syringomyelia, a neurological disorder characterized by the appearance of a large tubular cavity (syrinx) within the spinal cord. The focus is on configurations in which the velocity induced in the cavity, representing the syrinx, is comparable to that found in the channel, representing the subarachnoid space surrounding the spinal cord, both flows being coupled through a linear elastic equation describing the membrane deformation. An asymptotic analysis for small stroke lengths leads to closed-form expressions for the leading-order oscillatory flow, and also for the stationary flow associated with the first-order corrections, the latter involving a steady distribution of transmembrane pressure. The magnitude of the induced flow is found to depend strongly on the frequency, with the result that for channel flow rates of non-sinusoidal waveform, as those found in the spinal canal, higher harmonics can dominate the sloshing motion in the cavity, in agreement with previous in vivo observations. Under some conditions, the cycle-averaged transmembrane pressure, also showing a marked dependence on the frequency, changes sign on increasing the cavity transverse dimension (i.e. orthogonal to the cord axis), underscoring the importance of cavity size in connection with the underlying hydrodynamics. The analytic results presented here can be instrumental in guiding future numerical investigations, needed to clarify the pathogenesis of syringomyelia cavities.

Whole-heart modelling with valves in a fluid–structure interaction framework

Computational modelling of whole-heart function is a useful tool to study heart mechanics and haemodynamics. Many existing heart models focus on electromechanical aspect without considering physiological valves and use simplified fluid models instead. In this study we develop a four-chamber heart model featuring realistic chamber geometry, detailed valve modelling, hyperelasticity with fibre architecture and fluid–structure interaction analysis. Our model is used to investigate heart behaviours with different modelling assumptions including restricted/free valve annular dynamics, and with/without heart-pericardium interactions. Our simulation results capture the interactions between valve leaflet and surrounding flow, typical left ventricular flow vortices, typical venous and transvalvular flow waveform, and physiological heart deformations such as atrioventricular plane movement. The improvement of ventricular filling and atrial emptying at early diastole is evident with free annulus. In addition, we find that the added pericardial forces on the heart have a predominant effect on atrial wall deformation especially during atrial contraction, and further help with the atrial filling process. Most importantly, the current study provides a framework for comprehensive multi-physics whole-heart modelling considering all heart valves and fluid–structure interactions.