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DOE OSTI2018

Fluid age-based analysis of a lifted turbulent DME jet flame DNS [Residence Time-Based Analysis of a Lifted Turbulent DME Jet Flame]

The link between the distribution of fluid residence time and the distribution of reactive scalars is analysed using Direct Numerical Simulation data. Information about the reactive scalar distribution is needed in order to model the reaction terms that appear in Large Eddy and Reynolds-Averaged simulations of turbulent reacting flows. The lifted flame is simulated taking account of multi-step chemistry for dimethyl-ether fuel and differential diffusion. Due to autoignition and flame propagation, the reaction progress increases with residence time. The variation of fluid residence time is evaluated by solving an Eulerian transport equation for the fluid age. The fluid age is a passive scalar with a spatially-uniform source term, meaning that its moments and dissipation rates in turbulent flows can be modelled using closures already established for conserved scalars such as mixture fraction. In combination with the mixture fraction, the fluid age serves as a useful mapping variable to distinguish younger less-reacted fluid near the inlet from older more-reacted fluid downstream. The local fluctuations of mixture fraction and fluid age have strong negative correlation and, building upon established presumed-pdf models for mixture fraction, this feature can be used to construct an accurate presumed-pdf model for the joint mixture fraction/fluid age pdf. It is demonstrated that the double-conditional first-order moment closure combined with the proposed presumed model for the joint pdf of mixture fraction and fluid age gives accurate predictions for unconditional reaction rates – both for pre-ignition radical species produced by low-temperature processes upstream of the flame base, and for major species that are produced at the flame front.

42 ENGINEERING↗

DOE OSTI2022

Fluid migration in low-permeability faults driven by decoupling of fault slip and opening

Understanding the response of faults to the injection of high-pressure fluids is important for several subsurface applications, for example, geologic carbon sequestration or energy storage. Lab-based experiments suggest that fluid injection can activate fault slip and that this slip can lead to increased fluid transmission along low-permeability faults. Here we present in situ observations from a cross-borehole fluid-injection experiment in a low-permeability shale-bearing fault, which show fault displacement occurring before fluid-pressure build-up. Comparing these observations with numerical models with differing permeability evolution histories, we find that the observed variation in fluid pressure is best explained by a change in permeability only after the fault fails and slips beyond the pressurized area. Once fluid migration occurs along the fault as a result of slip-induced permeability increase, the fault experiences further opening due to a decrease in the effective normal stress. We then suggest that decoupling of fault slip and opening, leading to a rapid increase in fluid pressurization following the initial fault slip, could be an efficient driver for fluid migration in low-permeability faults.

58 GEOSCIENCES↗

DOE OSTI2022

Effects of pore connectivity and tortuosity on the dynamics of fluids confined in sub-nanometer pores

Dynamical behavior of fluids under nano-pore confinement is studied extensively as it has important implications for several industrial as well as geological processes. Pore network in many porous materials exhibits a varied degree of inter connections. The extent of this pore connectivity may affect the structural and dynamical behavior of the confined fluid. However, studies of fluid confinement addressing these effects systematically are lacking. In this paper we report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids – CO 2 and ethane in silicalite by systematically varying the degree of pore connectivity through selectively blocking some pore space with immobile methane molecules. By selectively turning off the pore spaces in the shape of straight, or tortuous zigzag channels, we also probe the effects of pore tortuosity. In general, pore connectivity is found to facilitate both the translational as well as rotational dynamics of both fluids, while the intermolecular modes of vibration in both fluids remain largely unaffected. The effects of providing connections between a set of straight or zigzag channel-like pores are however more nuanced. Pore tortuosity facilitates the rotational motion, but suppresses the translational motion of CO 2 , while its effects on the rotational and translational motion of ethane are less pronounced. The intermolecular vibrational modes of both fluids shift to higher energies with an increase in the number of tortuous pores. The results reported here provide a detailed molecular level understanding of the effects of pore connectivity on the dynamics of fluids and thus have implications for applications like fluid separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

nn-PINNs: Non-Newtonian physics-informed neural networks for complex fluid modeling

Time- and rate-dependent material functions in non-Newtonian fluids in response to different deformation fields pose a challenge in integrating different constitutive models into conventional computational fluid dynamic platforms. Considering their relevance in many industrial and natural settings alike, robust data-driven frameworks that enable accurate modeling of these complex fluids are of great interest. The main goal is to solve the coupled Partial Differential Equations (PDEs) consisting of the constitutive equations that relate the shear stress to the deformation and fully capture the behavior of the fluid under various flow protocols with different boundary conditions. Here, in this work, we present non-Newtonian physics-informed neural networks (nn-PINNs) for solving systems of coupled PDEs adopted for complex fluid flow modeling. The proposed nn-PINN method is employed to solve the constitutive models in conjunction with conservation of mass and momentum by benefiting from Automatic Differentiation (AD) in neural networks, hence avoiding the mesh generation step. nn-PINNs are tested for a number of different complex fluids with different constitutive models and for several flow protocols. These include a range of Generalized Newtonian Fluid (GNF) empirical constitutive models, as well as some phenomenological models with memory effects and thixotropic timescales. nn-PINNs are found to obtain the correct solution of complex fluids in spatiotemporal domains with good accuracy compared to the ground truth solution. We also present applications of nn-PINNs for complex fluid modeling problems with unknown boundary conditions on the surface, and show that our approach can successfully recover the velocity and stress fields across the domain, including the boundaries, given some sparse velocity measurements.

42 ENGINEERING↗

DOE OSTI2016

Corresponding-states behavior of an ionic model fluid with variable dispersion interactions

Guggenheim’s corresponding-states approach for simple fluids leads to a remarkably universal representation of their thermophysical properties. For more complex fluids, such as polar or ionic ones, deviations from this type of behavior are to be expected, thereby supplying us with valuable information about the thermodynamic consequences of the interaction details in fluids. Here, the gradual transition of a simple fluid to an ionic one is studied by varying the relative strength of the dispersion interactions compared to the electrostatic interactions among the charged particles. In addition to the effects on the reduced surface tension that were reported earlier [F. Leroy and V. C. Weiss, J. Chem. Phys. 134, 094703 (2011)], we address the shape of the coexistence curve and focus on properties that are related to and derived from the vapor pressure. These quantities include the enthalpy and entropy of vaporization, the boiling point, and the critical compressibility factor Z{sub c}. For all of these properties, the crossover from simple to characteristically ionic fluid is seen once the dispersive attraction drops below 20%–40% of the electrostatic attraction (as measured for two particles at contact). Below this threshold, ionic fluids display characteristically low values of Z{sub c} as well as large Guggenheim and Guldberg ratios for the reduced enthalpy of vaporization and the reduced boiling point, respectively. The coexistence curves are wider and more skewed than those for simple fluids. The results for the ionic model fluid with variable dispersion interactions improve our understanding of the behavior of real ionic fluids, such as inorganic molten salts and room temperature ionic liquids, by gauging the importance of different types of interactions for thermodynamic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Magnetohydrodynamic motion of a two-fluid plasma

Here, the two-fluid Maxwell system couples frictionless electron and ion fluids via Maxwell’s equations. When the frequencies of light waves, Langmuir waves, and single-particle cyclotron motion are scaled to be asymptotically large, the two-fluid Maxwell system becomes a fast-slow dynamical system. This fast-slow system admits a formally-exact single-fluid closure that may be computed systematically with any desired order of accuracy through the use of a functional partial differential equation. In the leading order approximation, the closure reproduces magnetohydrodynamics (MHD). Higher order truncations of the closure give an infinite hierarchy of extended MHD models that allow for arbitrary mass ratio, as well as perturbative deviations from charge neutrality. The closure is interpreted geometrically as an invariant slow manifold in the infinite-dimensional two-fluid phase space, on which two-fluid motions are free of high-frequency oscillations. This perspective shows that the full closure inherits a Hamiltonian structure from two-fluid theory. By employing infinite-dimensional Lie transforms, the Poisson bracket for the all-orders closure may be obtained in closed form. Thus, conservative truncations of the single-fluid closure may be obtained by simply truncating the single-fluid Hamiltonian. Moreover, the closed-form expression for the all-orders bracket gives explicit expressions for a number of the full closure’s conservation laws. Notably, the full closure, as well as any of its Hamiltonian truncations, admits a pair of independent circulation invariants.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Viscous fingering with partially miscible fluids

Viscous fingering—the fluid-mechanical instability that takes place when a low-viscosity fluid displaces a high-viscosity fluid—has traditionally been studied under either fully miscible or fully immiscible fluid systems. In this work, we study the impact of partial miscibility (a common occurrence in practice) on the fingering dynamics. Through a careful design of the thermodynamic free energy of a binary mixture, we develop a phase-field model of fluid-fluid displacements in a Hele-Shaw cell for the general case in which the two fluids have limited (but nonzero) solubility into one another.We show, bymeans of high-resolution numerical simulations, that partial miscibility exerts a powerful control on the degree of fingering: fluid dissolution hinders fingering while fluid exsolution enhances fingering. Additionally, we show that, as a result of the interplay between compositional exchange and the hydrodynamic pattern-forming process, stronger fingering promotes the system to approach thermodynamic equilibrium more quickly.

42 ENGINEERING↗

DOE OSTI2019

Estimated Fluid Force and Damping Characteristics of a Thin Film Damper Comparison Between Closed-Form Solutions and Numerical Analysis

Analytical solutions of thin film dampers are useful for determining critical speeds and stability of rotor systems. Most thin film dampers in use are of short axial length, and closed-form solutions to the Reynolds equations exist for estimating pressure, forces, and damping for these types of dampers. This article compares the fluid film forces and damping estimated by the short film bearing model form of the Reynolds equations to the calculated forces and damping of a transient computational fluid dynamic simulation. For this comparison, the fluid was assumed to be incompressible, laminar, and isoviscous. The fluid film forces and damping are calculated from integrating the pressure distribution over the surface of the damper due to small amplitude motions about a steady state static off-center circular orbit. In this case, no cavitation is assumed, and the journal has no angular velocity, so direct stiffness cannot be calculated from the closed-form solution. Radial clearance, journal length, and journal eccentricity have a significant effect on fluid force and damping within a thin film damper. Fluid density does not affect fluid force or damping substantially, while fluid viscosity does. Both the closed-form solutions and computational fluid dynamics simulation compare well with each other and reflect these trends.

Cook, Jason↗

DOE OSTI2014

Dispersion stabilization of silver nanoparticles in synthetic lung fluid studied under in situ conditions

The dispersion stabilization of silver nanoparticles (AgNPs) in synthetic lung fluid was studied to interrogate the effects on colloidal stability due to the principal constituents of the fluid. The colloidal stability of 20 nm citrate-AgNPs dispersed in the presence of each constituent of the synthetic lung fluid (individually, the complete fluid, and without additives) was observed during titration of increasing sodium chloride concentration. A variety of complementary in situ measurement techniques were utilized, including dynamic light scattering, ultraviolet-visible absorption spectroscopy, atomic force microscopy, and small-angle X-ray scattering, which provided a collective set of information that enabled far better understanding of the dispersion behavior in the fluid than any one technique alone. It was observed that AgNPs continued to adsorb bovine serum albumin (BSA) protein from the synthetic lung fluid solution as the sodium chloride concentration increased, until a maximum BSA coating was achieved prior to reaching the physiological sodium chloride concentration of 154 mmol L{sup -1}. BSA was determined to be the constituent of the synthetic lung fluid that is required to provide colloidal stability at high salt loadings, though the phospholipid constituent exerts a subtle effect. Additionally, as AgNPs are a distinctly different class of nanoparticles apart from the carbon nanotubes and titanium dioxide nanoparticles initially reported to be dispersible using this fluid, this work also demonstrates the broad applicability of synthetic lung fluid in providing stable dispersions for engineered nanoparticles for use in biological assays.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Heating production fluids in a wellbore

A method for heating a production fluid in a wellbore. The method can include heating, using a packer fluid, a working fluid flowing through a first medium disposed in a first section of the wellbore, where the first medium transfers heat from the packer fluid to the working fluid. The method can also include circulating the working fluid into a second section of the wellbore through a second medium, where the second medium transfers heat from the working fluid to the production fluid. The method can further include returning the working fluid to the first section of the wellbore through the first medium.

02 PETROLEUM↗

DOE OSTI2025

Real-fluid behavior in rapid compression machines: Does it matter?

Rapid compression machines (RCMs) have been extensively used to quantify fuel autoignition chemistry and validate chemical kinetic models at high-pressure conditions. Historically, the analyses of experimental and modeling RCM autoignition data have been conducted based on the adiabatic core hypothesis with ideal gas assumption, where real-fluid behavior has been completely overlooked, though this might be significant at common RCM test conditions. Here, this work presents a first-of-its-kind study that addresses two significant but overlooked questions for autoignition studies within RCMs in the fundamental combustion community: (i) experiment-wise, can unaccounted-for real-fluid behavior in RCMs affect the interpretation and analysis of RCM experimental data? and (ii) simulation-wise, can unaccounted-for real-fluid behavior in RCMs affect RCM autoignition modeling and the validation of chemical kinetic models? To this end, theories for real-fluid isentropic change are newly proposed and derived based on high-order Virial EoS, and are further incorporated into an effective-volume real-fluid autoignition modeling framework newly developed for RCMs. With detailed analyses, the strong real-fluid behavior in representative RCM tests is confirmed, which can greatly influence the interpretation of RCM autoignition experiments, particularly the determination of end-of-compression temperature and evolution of the adiabatic core in the reaction chamber. Furthermore, real-fluid RCM modeling results reveal that considerable error can be introduced into simulating RCM autoignition experiments when following the community-wide accepted effective-volume approach by assuming ideal-gas behavior, which can be as high as 64% in the simulated ignition delay time at compressed pressure of 125 bar and lead to contradictory validation results of chemical kinetic models. Therefore, we recommend the community to adopt frameworks with real-fluid behavior fully accounted for (e.g., the one developed in this study) to analyze and simulate past and future RCM experiments, so as to avoid misinterpretation of RCM autoignition experiments and eliminate the potential errors that can be introduced into the simulation results with the existing RCM modeling frameworks.

High-order Virial equation of state↗

DOE OSTI2015

Sensing of fluid viscoelasticity from piezoelectric actuation of cantilever flexural vibration

An experimental method is proposed to measure the rheological properties of fluids. The effects of fluids on the vibration actuated by piezoelectric patches were analyzed and used in measuring viscoelastic properties. Fluid-structure interactions induced changes in the beam vibration properties and frequency-dependent variations of the complex wavenumber of the beam structure were used in monitoring these changes. To account for the effects of fluid-structure interaction, fluids were modelled as a simple viscoelastic support at one end of the beam. The measured properties were the fluid’s dynamic shear modulus and loss tangent. Using the proposed method, the rheological properties of various non-Newtonian fluids were measured. The frequency range for which reliable viscoelasticity results could be obtained was 10–400 Hz. Viscosity standard fluids were tested to verify the accuracy of the proposed method, and the results agreed well with the manufacturer’s reported values. The simple proposed laboratory setup for measurements was flexible so that the frequency ranges of data acquisition were adjustable by changing the beam’s mechanical properties.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Numerical study of effect parameter fluid flow nanofluid Al{sub 2}O{sub 3}-water on heat transfer in corrugated tube

Heating or cooling fluid is a major requirement in the industrial sector, including transport, energy and production needs of the field and the field of electronics. It is known that the thermal properties of the working fluid hold an important role in the development of energy efficiency of heat transfer equipment. The cooling system can be improved either by replacing conventional cooling fluid from the fluid into the fluid of water mixed with nanoparticles (nanofluid). The method of this research is to analyze the calculations and numerical simulations of the nanofluid Al{sub 2}O{sub 3}− Water with the volume fraction of 1% and 3% coolant fluid using CFD Codes. The results of this research show the rate of heat transfer at the increasing velocity of fluid flow, with the velocity of 5 [m/s]. Whereas the 3% nanofluid have greater value than the 1% nanofluid and water, as well as for the velocity of 10 [m/s] which has almost the same pattern. Shown that the concentration of nanofluid has a value effective for improving heat release along the fluid flow rate.

42 ENGINEERING↗

DOE OSTI2025

A Comprehensive Review of Working Fluids for High-Temperature Heat Pumps: History, Selection, and Evaluation

High-temperature heat pumps (HTHPs) are essential for enhancing energy efficiency across various industrial applications, especially in terms of integrating with renewable energy sources and recovering waste heat. This article thoroughly investigates suitable working fluids for HTHPs, highlighting the evolution from traditional refrigerants to contemporary alternatives with low global warming potential (GWP). It proposes comprehensive selection criteria for these working fluids, pre-selects low-GWP working fluids, and outlines a screening methodology. The pre-selected low-GWP working fluids are evaluated for applications in three typical industrial scenarios involving HTHPs. Furthermore, this study demonstrates that regulatory compliance and environmental impacts significantly influence the development of next-generation refrigerants. The choice of working fluids is closely linked to the types of vapor compression cycles, tailored to the specific industrial applications for HTHPs. This study emphasizes areas for future research, including the development of innovative working fluids; integrated strategies that account for performance, safety, and regulatory standards; alignment of HTHP components; exploration of natural working fluids; and broadening the applications of existing working fluids.

Compression↗

DOE OSTI2015

Global chaotization of fluid particle trajectories in a sheared two-layer two-vortex flow

In a two-layer quasi-geostrophic approximation, we study the irregular dynamics of fluid particles arising due to two interacting point vortices embedded in a deformation flow consisting of shear and rotational components. The two vortices are arranged within the bottom layer, but an emphasis is on the upper-layer fluid particle motion. Vortices moving in one layer induce stirring of passive scalars in the other layer. This is of interest since point vortices induce singular velocity fields in the layer they belong to; however, in the other layer, they induce regular velocity fields that generally result in a change in passive particle stirring. If the vortices are located at stagnation points, there are three different types of the fluid flow. We examine how properties of each flow configuration are modified if the vortices are displaced from the stagnation points and thus circulate in the immediate vicinity of these points. To that end, an analysis of the steady-state configurations is presented with an emphasis on the frequencies of fluid particle oscillations about the elliptic stagnation points. Asymptotic relations for the vortex and fluid particle zero–oscillation frequencies are derived in the vicinity of the corresponding elliptic points. By comparing the frequencies of fluid particles with the ones of the vortices, relations between the parameters that lead to enhanced stirring of fluid particles are established. It is also demonstrated that, if the central critical point is elliptic, then the fluid particle trajectories in its immediate vicinity are mostly stable making it harder for the vortex perturbation to induce stirring. Change in the type of the central point to a hyperbolic one enhances drastically the size of the chaotic dynamics region. Conditions on the type of the central critical point also ensue from the derived asymptotic relations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Working Fluid Characterization and Performance Assessment of Subcritical Organic Rankine Cycles Based on the Lee–Kesler Approach for Energy Recovery

Here, a generalized model using the Lee–Kesler approach based on the corresponding states principle is developed to assess the performance of subcritical Organic Rankine Cycles operating with different working fluids. Each fluid is characterized by five parameters: the acentric factor, critical temperature, critical pressure, molar mass, and the ideal-gas ratio of specific heats at the critical temperature. The model was developed using the compressibility factor modified version of the Benedict–Webb–Rubin equation proposed by Lee and Kesler and the enthalpy and entropy functions to calculate thermodynamic state properties. The model was validated by comparing the results calculated with the model and working fluid thermodynamic properties obtained with the CoolProp database. This comparison was conducted for 91 working fluids, obtaining a relative error below 5% for 88 out of the 91 fluids (∼97%). A generalized parametric study was conducted to determine the influence of the pinch point and each fluid parameter on the performance of Organic Rankine Cycle (ORC) systems. It was found that efficiency increases with critical temperature, ideal-gas ratio of specific heats at the critical temperature, and acentric factor, reaching up to 13%. The developed model enables the evaluation of ORC system performance for existing working fluids. It also allows the formulation and evaluation of new fluids to enhance the performance of the ORC while retrieving energy from any kind of source; and likewise, the methodology can be applied to other power generation cycles.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2016

Consistent Fluid Property Evaluation in RELAP5-3D

Previous investigations have developed and tested a methodology to improve the consistency between used to determine the fluid property derivatives used in the numerical solution scheme and the solution scheme itself. Within a bounding rectangle of the fluid property table for a fluid state point, linear interpolants for both fluid property values and their derivatives are calculated. A weighted average between these interpolants the analytical approximations of the fluid properties and derivatives is formed with a weighting factor between 0.0 and 1.0. This average has shown potential to reduce mass error relating to the fluid properties in RELAP5-3D. This linear interpolation and weighted averaging methodology has been implemented in RELAP5-3D with two additional options that adjust the weighting factor in the average according to the location within the bounding rectangle. The first calculates the weighting factor based only on the position between the left and right internal energy endpoints. The second also factors the position between the upper and lower pressure grid points into the calculation of the weighting factor. The new coding passes verification testing and expanded testing of the various options. Graphs are presented from three kinds of test cases, a two volume basic model, Edward’s O’Brien blowdown, and typical PWR. Some trends of the effect of crossing fluid property table pressure and internal energy grid line are identified and discussed for the simple and Edwards test cases. Preliminary results show that it the consistent fluid methodology can reduce mass error in simple cases, but in more complex input models, there is no clear best.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

On the micromechanics of slip events in sheared, fluid-saturated fault gouge

We used a three-dimensional discrete element method coupled with computational fluid dynamics to study the poromechanical properties of dry and fluid-saturated granular fault gouge. The granular layer was sheared under dry conditions to establish a steady state condition of stick-slip dynamic failure, and then fluid was introduced to study its effect on subsequent failure events. The fluid-saturated case showed increased stick-slip recurrence time and larger slip events compared to the dry case. Particle motion induces fluid flow with local pressure variation, which in turn leads to high particle kinetic energy during slip due to increased drag forces from fluid on particles. The presence of fluid during the stick phase of loading promotes a more stable configuration evidenced by higher particle coordination number. Our coupled fluid-particle simulations provide grain-scale information that improves understanding of slip instabilities and illuminates details of phenomenological, macroscale observations.

58 GEOSCIENCES↗