Nonequilibrium phase transitions of sheared colloidal microphases: Results from dynamical density functional theory

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Roth, Roland

2018-06-01

By means of classical density functional theory and its dynamical extension, we consider a colloidal fluid with spherically symmetric competing interactions, which are well known to exhibit a rich bulk phase behavior. This includes complex three-dimensional periodically ordered cluster phases such as lamellae, two-dimensional hexagonally packed cylinders, gyroid structures, or spherical micelles. While the bulk phase behavior has been studied extensively in earlier work, in this paper we focus on such structures confined between planar repulsive walls under shear flow. For sufficiently high shear rates, we observe that microphase separation can become fully suppressed. For lower shear rates, however, we find that, e.g., the gyroid structure undergoes a kinetic phase transition to a hexagonally packed cylindrical phase, which is found experimentally and theoretically in amphiphilic block copolymer systems. As such, besides the known similarities between the latter and colloidal systems regarding the equilibrium phase behavior, our work reveals further intriguing nonequilibrium relations between copolymer melts and colloidal fluids with competing interactions.

Simulating single-phase and two-phase non-Newtonian fluid flow of a digital rock scanned at high resolution

NASA Astrophysics Data System (ADS)

Tembely, Moussa; Alsumaiti, Ali M.; Jouini, Mohamed S.; Rahimov, Khurshed; Dolatabadi, Ali

2017-11-01

Most of the digital rock physics (DRP) simulations focus on Newtonian fluids and overlook the detailed description of rock-fluid interaction. A better understanding of multiphase non-Newtonian fluid flow at pore-scale is crucial for optimizing enhanced oil recovery (EOR). The Darcy scale properties of reservoir rocks such as the capillary pressure curves and the relative permeability are controlled by the pore-scale behavior of the multiphase flow. In the present work, a volume of fluid (VOF) method coupled with an adaptive meshing technique is used to perform the pore-scale simulation on a 3D X-ray micro-tomography (CT) images of rock samples. The numerical model is based on the resolution of the Navier-Stokes equations along with a phase fraction equation incorporating the dynamics contact model. The simulations of a single phase flow for the absolute permeability showed a good agreement with the literature benchmark. Subsequently, the code is used to simulate a two-phase flow consisting of a polymer solution, displaying a shear-thinning power law viscosity. The simulations enable to access the impact of the consistency factor (K), the behavior index (n), along with the two contact angles (advancing and receding) on the relative permeability.

Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis

NASA Astrophysics Data System (ADS)

Paula Leite, Rodolfo; Santos-Flórez, Pedro Antonio; de Koning, Maurice

2017-09-01

Using molecular dynamics simulations and nonequilibrium thermodynamic-integration techniques we compute the Helmholtz free energies of the body-centered-cubic (bcc), face-centered-cubic (fcc), hexagonal close-packed, and fluid phases of the Uhlenbeck-Ford model (UFM) and use the results to construct its phase diagram. The pair interaction associated with the UFM is characterized by an ultrasoft, purely repulsive pair potential that diverges logarithmically at the origin. We find that the bcc and fcc are the only thermodynamically stable crystalline phases in the phase diagram. Furthermore, we report the existence of two reentrant transition sequences as a function of the number density, one featuring a fluid-bcc-fluid succession and another displaying a bcc-fcc-bcc sequence near the triple point. We find strong resemblances to the phase behavior of other soft, purely repulsive systems such as the Gaussian-core model (GCM), inverse-power-law, and Yukawa potentials. In particular, we find that the fcc-bcc-fluid triple point and the phase boundaries in its vicinity are in good agreement with the prediction supplied by a recently proposed corresponding-states principle [J. Chem. Phys. 134, 241101 (2011), 10.1063/1.3605659; Europhys. Lett. 100, 66004 (2012), 10.1209/0295-5075/100/66004]. The particularly strong resemblance between the behavior of the UFM and GCM models are also discussed.

Dynamic fluid connectivity during steady-state multiphase flow in a sandstone.

PubMed

Reynolds, Catriona A; Menke, Hannah; Andrew, Matthew; Blunt, Martin J; Krevor, Samuel

2017-08-01

The current conceptual picture of steady-state multiphase Darcy flow in porous media is that the fluid phases organize into separate flow pathways with stable interfaces. Here we demonstrate a previously unobserved type of steady-state flow behavior, which we term "dynamic connectivity," using fast pore-scale X-ray imaging. We image the flow of N 2 and brine through a permeable sandstone at subsurface reservoir conditions, and low capillary numbers, and at constant fluid saturation. At any instant, the network of pores filled with the nonwetting phase is not necessarily connected. Flow occurs along pathways that periodically reconnect, like cars controlled by traffic lights. This behavior is consistent with an energy balance, where some of the energy of the injected fluids is sporadically converted to create new interfaces.

Two-Phase Working Fluids for the Temperature Range 50 to 350 C

NASA Technical Reports Server (NTRS)

Saaski, E. W.; Owzarski, P. C.

1977-01-01

The decomposition and corrosion of two-phase heat transfer liquids and metal envelopes have been investigated on the basis of molecular bond strengths and chemical thermodynamics. Potentially stable heat transfer fluids for the temperature range 100 C to 350 C have been identified, and reflux heat pipes tests initiated with 10 fluids and carbon steel and aluminum envelopes to experimentally establish corrosion behavior and noncondensable gas generation rates.

Uniform phases in fluids of hard isosceles triangles: One-component fluid and binary mixtures

NASA Astrophysics Data System (ADS)

Martínez-Ratón, Yuri; Díaz-De Armas, Ariel; Velasco, Enrique

2018-05-01

We formulate the scaled particle theory for a general mixture of hard isosceles triangles and calculate different phase diagrams for the one-component fluid and for certain binary mixtures. The fluid of hard triangles exhibits a complex phase behavior: (i) the presence of a triatic phase with sixfold symmetry, (ii) the isotropic-uniaxial nematic transition is of first order for certain ranges of aspect ratios, and (iii) the one-component system exhibits nematic-nematic transitions ending in critical points. We found the triatic phase to be stable not only for equilateral triangles but also for triangles of similar aspect ratios. We focus the study of binary mixtures on the case of symmetric mixtures: equal particle areas with aspect ratios (κi) symmetric with respect to the equilateral one, κ1κ2=3 . For these mixtures we found, aside from first-order isotropic-nematic and nematic-nematic transitions (the latter ending in a critical point): (i) a region of triatic phase stability even for mixtures made of particles that do not form this phase at the one-component limit, and (ii) the presence of a Landau point at which two triatic-nematic first-order transitions and a nematic-nematic demixing transition coalesce. This phase behavior is analogous to that of a symmetric three-dimensional mixture of rods and plates.

Widom Lines in Binary Mixtures of Supercritical Fluids.

PubMed

Raju, Muralikrishna; Banuti, Daniel T; Ma, Peter C; Ihme, Matthias

2017-06-08

Recent experiments on pure fluids have identified distinct liquid-like and gas-like regimes even under supercritical conditions. The supercritical liquid-gas transition is marked by maxima in response functions that define a line emanating from the critical point, referred to as Widom line. However, the structure of analogous state transitions in mixtures of supercritical fluids has not been determined, and it is not clear whether a Widom line can be identified for binary mixtures. Here, we present first evidence for the existence of multiple Widom lines in binary mixtures from molecular dynamics simulations. By considering mixtures of noble gases, we show that, depending on the phase behavior, mixtures transition from a liquid-like to a gas-like regime via distinctly different pathways, leading to phase relationships of surprising complexity and variety. Specifically, we show that miscible binary mixtures have behavior analogous to a pure fluid and the supercritical state space is characterized by a single liquid-gas transition. In contrast, immiscible binary mixture undergo a phase separation in which the clusters transition separately at different temperatures, resulting in multiple distinct Widom lines. The presence of this unique transition behavior emphasizes the complexity of the supercritical state to be expected in high-order mixtures of practical relevance.

Predicting phase behavior of mixtures of reservoir fluids with carbon dioxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grigg, R.B.; Lingane, P.J.

1983-10-01

The use of an equation of state to predict phase behavior during carbon dioxide flooding is well established. There is consensus that the characterization of the C fraction, the grouping of this fraction into ''pseudo components'', and the selection of interaction parameters are the most important variables. However, the literature is vague as to how to best select the pseudo components, especially when aiming for a few-component representation as for a field scale compositional simulation. Single-contact phase behavior is presented for mixtures of Ford Geraldine (Delaware), Maljamar (Grayburg), West Sussex (Shannon), and Reservoir D reservoir fluids, and of a syntheticmore » oil C/C/C, with carbon dioxide. One can reproduce the phase behavior of these mixtures using 3-5 pseudo components and common interaction parameters. The critical properties of the pseudo components are calculated from detailed oil characterizations. Because the parameters are not further adjusted, this approach reduces the empiricism in fitting phase data and may result in a more accurate representation of the system as the composition of the oil changes during the approach to miscibility.« less

Two-phase working fluids for the temperature range 100-350 C. [in heat pipes for solar applications

NASA Technical Reports Server (NTRS)

Saaski, E. W.; Tower, L.

1977-01-01

The decomposition and corrosion of two-phase heat transfer liquids and metal envelopes have been investigated on the basis of molecular, bond strengths and chemical thermodynamics. Potentially stable heat transfer fluids for the temperature range 100 to 350 C have been identified, and reflux heat pipe tests initiated with 10 fluids and carbon steel and aluminum envelopes to experimentally establish corrosion behavior and noncondensable gas generation rates.

Phase behavior of the modified-Yukawa fluid and its sticky limit.

PubMed

Schöll-Paschinger, Elisabeth; Valadez-Pérez, Néstor E; Benavides, Ana L; Castañeda-Priego, Ramón

2013-11-14

Simple model systems with short-range attractive potentials have turned out to play a crucial role in determining theoretically the phase behavior of proteins or colloids. However, as pointed out by D. Gazzillo [J. Chem. Phys. 134, 124504 (2011)], one of these widely used model potentials, namely, the attractive hard-core Yukawa potential, shows an unphysical behavior when one approaches its sticky limit, since the second virial coefficient is diverging. However, it is exactly this second virial coefficient that is typically used to depict the experimental phase diagram for a large variety of complex fluids and that, in addition, plays an important role in the Noro-Frenkel scaling law [J. Chem. Phys. 113, 2941 (2000)], which is thus not applicable to the Yukawa fluid. To overcome this deficiency of the attractive Yukawa potential, D. Gazzillo has proposed the so-called modified hard-core attractive Yukawa fluid, which allows one to correctly obtain the second and third virial coefficients of adhesive hard-spheres starting from a system with an attractive logarithmic Yukawa-like interaction. In this work we present liquid-vapor coexistence curves for this system and investigate its behavior close to the sticky limit. Results have been obtained with the self-consistent Ornstein-Zernike approximation (SCOZA) for values of the reduced inverse screening length parameter up to 18. The accuracy of SCOZA has been assessed by comparison with Monte Carlo simulations.

Phase behavior of charged colloids on spherical surfaces

NASA Astrophysics Data System (ADS)

Kelleher, Colm; Guerra, Rodrigo; Chaikin, Paul

For a broad class of 2D materials, the transition from isotropic fluid to crystalline solid is described by the theory of melting due to Kosterlitz, Thouless, Halperin, Nelson and Young. According to this theory, long-range order is achieved via elimination of the topological defects which proliferate in the fluid phase. However, many natural and man-made 2D systems posses spatial curvature and/or non-trivial topology, which require the presence of defects, even at T = 0 . In principle, the presence of these defects could profoundly affect the phase behavior of such a system. In this presentation, we describe experiments and simulations we have performed on repulsive particles which are bound to the surface of a sphere. We observe spatial structures and inhomogeneous dynamics that cannot be captured by the measures traditionally used to describe flat-space phase behavior. We show that ordering is achieved by a novel mechanism: sequestration of topological defects into freely-terminating grain boundaries (``scars''), and simultaneous spatial organization of the scars themselves on the vertices of an icosahedron. The emergence of icosahedral order coincides with the localization of mobility into isolated ``lakes'' of fluid or glassy particles, situated at the icosahedron vertices.

Coarsening dynamics of binary liquids with active rotation.

PubMed

Sabrina, Syeda; Spellings, Matthew; Glotzer, Sharon C; Bishop, Kyle J M

2015-11-21

Active matter comprised of many self-driven units can exhibit emergent collective behaviors such as pattern formation and phase separation in both biological (e.g., mussel beds) and synthetic (e.g., colloidal swimmers) systems. While these behaviors are increasingly well understood for ensembles of linearly self-propelled "particles", less is known about the collective behaviors of active rotating particles where energy input at the particle level gives rise to rotational particle motion. A recent simulation study revealed that active rotation can induce phase separation in mixtures of counter-rotating particles in 2D. In contrast to that of linearly self-propelled particles, the phase separation of counter-rotating fluids is accompanied by steady convective flows that originate at the fluid-fluid interface. Here, we investigate the influence of these flows on the coarsening dynamics of actively rotating binary liquids using a phenomenological, hydrodynamic model that combines a Cahn-Hilliard equation for the fluid composition with a Navier-Stokes equation for the fluid velocity. The effect of active rotation is introduced though an additional force within the Navier-Stokes equations that arises due to gradients in the concentrations of clockwise and counter-clockwise rotating particles. Depending on the strength of active rotation and that of frictional interactions with the stationary surroundings, we observe and explain new dynamical behaviors such as "active coarsening" via self-generated flows as well as the emergence of self-propelled "vortex doublets". We confirm that many of the qualitative behaviors identified by the continuum model can also be found in discrete, particle-based simulations of actively rotating liquids. Our results highlight further opportunities for achieving complex dissipative structures in active materials subject to distributed actuation.

Conceptual design of two-phase fluid mechanics and heat transfer facility for spacelab

NASA Technical Reports Server (NTRS)

North, B. F.; Hill, M. E.

1980-01-01

Five specific experiments were analyzed to provide definition of experiments designed to evaluate two phase fluid behavior in low gravity. The conceptual design represents a fluid mechanics and heat transfer facility for a double rack in Spacelab. The five experiments are two phase flow patterns and pressure drop, flow boiling, liquid reorientation, and interface bubble dynamics. Hardware was sized, instrumentation and data recording requirements defined, and the five experiments were installed as an integrated experimental package. Applicable available hardware was selected in the experiment design and total experiment program costs were defined.

Equation of state and critical point behavior of hard-core double-Yukawa fluids.

PubMed

Montes, J; Robles, M; López de Haro, M

2016-02-28

A theoretical study on the equation of state and the critical point behavior of hard-core double-Yukawa fluids is presented. Thermodynamic perturbation theory, restricted to first order in the inverse temperature and having the hard-sphere fluid as the reference system, is used to derive a relatively simple analytical equation of state of hard-core multi-Yukawa fluids. Using such an equation of state, the compressibility factor and phase behavior of six representative hard-core double-Yukawa fluids are examined and compared with available simulation results. The effect of varying the parameters of the hard-core double-Yukawa intermolecular potential on the location of the critical point is also analyzed using different perspectives. The relevance of this analysis for fluids whose molecules interact with realistic potentials is also pointed out.

Concepts and methods for describing critical phenomena in fluids

NASA Technical Reports Server (NTRS)

Sengers, J. V.; Sengers, J. M. H. L.

1977-01-01

The predictions of theoretical models for a critical-point phase transistion in fluids, namely the classical equation with third-degree critical isotherm, that with fifth-degree critical isotherm, and the lattice gas, are reviewed. The renormalization group theory of critical phenomena and the hypothesis of universality of critical behavior supported by this theory are discussed as well as the nature of gravity effects and how they affect cricital-region experimentation in fluids. The behavior of the thermodynamic properties and the correlation function is formulated in terms of scaling laws. The predictions of these scaling laws and of the hypothesis of universality of critical behavior are compared with experimental data for one-component fluids and it is indicated how the methods can be extended to describe critical phenomena in fluid mixtures.

Fluid Phase Separation (FPS) experiment for flight on the shuttle in a Get Away Special (GAS) canister: Design and fabrication

NASA Technical Reports Server (NTRS)

1990-01-01

The separation of fluid phases in microgravity environments is of importance to environmental control and life support systems (ECLSS) and materials processing in space. A successful fluid phase separation experiment will demonstrate a proof of concept for the separation technique and add to the knowledge base of material behavior. The phase separation experiment will contain a premixed fluid that will be exposed to a microgravity environment. After the phase separation of the compound has occurred, small samples of each of the species will be taken for analysis on Earth. By correlating the time of separation and the temperature history of the fluid, it will be possible to characterize the process. The phase separation experiment is totally self-contained, with three levels of containment on all fluids, and provides all necessary electrical power and control. The controller regulates the temperature of the fluid and controls data logging and sampling. An astronaut-activated switch will initiate the experiment and an unmaskable interrupt is provided for shutdown. The experiment has been integrated into space available on a manifested Get Away Special (GAS) experiment, CONCAP 2, part of the Consortium for Materials Complex Autonomous Payload (CAP) Program, scheduled for STS 42 in April 1991. Presented here are the design and the production of a fluid phase separation experiment for rapid implementation at low cost.

Two-dimensional fluid-filled closed-cell cellular solid as an acoustic metamaterial with negative index

NASA Astrophysics Data System (ADS)

Dorodnitsyn, V.; Van Damme, B.

2016-04-01

A concept for acoustic metamaterials consisting of a cellular medium with fluid-filled cells is fabricated and studied experimentally. In such a system, the fluid and solid structure explicitly interact, and elastic wave propagation is coupled to both phases. Focusing here on shear wave behavior, we confirm previous numerical studies in three steps. We first measure the material deformations pertaining to three qualitatively different shear wave modes in the frequency range below 3.5 kHz. We then measure the group velocity and demonstrate that, within a certain frequency interval, the group and phase velocity have opposite signs. This shows that the system acts as a negative-index metamaterial. Finally, we confirm the presence of band gaps due to the locally resonant behavior of the cell walls. The demonstrated concept of a closed, fluid-filled cellular material as an acoustic metamaterial opens a wide space for applications.

Method and Apparatus for Measuring Fluid Flow

NASA Technical Reports Server (NTRS)

Arndt, G. Dickey (Inventor); Nguyen, Thanh X. (Inventor); Carl, James R. (Inventor)

1997-01-01

Method and apparatus for making measurements on fluids related to their complex permeability are disclosed. A microwave probe is provided for exposure to the fluids. The probe can be non-intrusive or can also be positioned at the location where measurements are to be made. The impedance of the probe is determined. in part. by the complex dielectric constant of the fluids at the probe. A radio frequency signal is transmitted to the probe and the reflected signal is phase and amplitude detected at a rapid rate for the purpose of identifying the fluids. Multiple probes may be selectively positioned to monitor the behavior of the fluids including their flow rate. Fluids may be identified as between two or more different fluids as well as multiple phases of the same fluid based on differences between their complex permittivities.

Two-Fluid Models and Interfacial Area Transport in Microgravity Condition

NASA Technical Reports Server (NTRS)

Ishii, Mamoru; Sun, Xiao-Dong; Vasavada, Shilp

2004-01-01

The objective of the present study is to develop a two-fluid model formulation with interfacial area transport equation applicable for microgravity conditions. The new model is expected to make a leapfrog improvement by furnishing the constitutive relations for the interfacial interaction terms with the interfacial area transport equation, which can dynamically model the changes of the interfacial structures. In the first year of this three-year project supported by the U.S. NASA, Office of Biological and Physics Research, the primary focus is to design and construct a ground-based, microgravity two-phase flow simulation facility, in which two immiscible fluids with close density will be used. In predicting the two-phase flow behaviors in any two-phase flow system, the interfacial transfer terms are among the most essential factors in the modeling. These interfacial transfer terms in a two-fluid model specify the rate of phase change, momentum exchange, and energy transfer at the interface between the two phases. For the two-phase flow under the microgravity condition, the stability of the fluid particle interface and the interfacial structures are quite different from those under normal gravity condition. The flow structure may not reach an equilibrium condition and the two fluids may be loosely coupled such that the inertia terms of each fluid should be considered separately by use of the two-fluid model. Previous studies indicated that, unless phase-interaction terms are accurately modeled in the two-fluid model, the complex modeling does not necessarily warrant an accurate solution.

A novel approach to model the transient behavior of solid-oxide fuel cell stacks

NASA Astrophysics Data System (ADS)

Menon, Vikram; Janardhanan, Vinod M.; Tischer, Steffen; Deutschmann, Olaf

2012-09-01

This paper presents a novel approach to model the transient behavior of solid-oxide fuel cell (SOFC) stacks in two and three dimensions. A hierarchical model is developed by decoupling the temperature of the solid phase from the fluid phase. The solution of the temperature field is considered as an elliptic problem, while each channel within the stack is modeled as a marching problem. This paper presents the numerical model and cluster algorithm for coupling between the solid phase and fluid phase. For demonstration purposes, results are presented for a stack operated on pre-reformed hydrocarbon fuel. Transient response to load changes is studied by introducing step changes in cell potential and current. Furthermore, the effect of boundary conditions and stack materials on response time and internal temperature distribution is investigated.

Effects of liquid layers and distribution patterns on three-phase saturation and relative permeability relationships: a micromodel study.

PubMed

Tsai, Jui-Pin; Chang, Liang-Cheng; Hsu, Shao-Yiu; Shan, Hsin-Yu

2017-12-01

In the current study, we used micromodel experiments to study three-phase fluid flow in porous media. In contrast to previous studies, we simultaneously observed and measured pore-scale fluid behavior and three-phase constitutive relationships with digital image acquisition/analysis, fluid pressure control, and permeability assays. Our results showed that the fluid layers significantly influenced pore-scale, three-phase fluid displacement as well as water relative permeability. At low water saturation, water relative permeability not only depended on water saturation but also on the distributions of air and diesel. The results also indicate that the relative permeability-saturation model proposed by Parker et al. (1987) could not completely describe the experimental data from our three-phase flow experiments because these models ignore the effects of phase distribution. A simple bundle-of-tubes model shows that the water relative permeability was proportional to the number of apparently continuous water paths before the critical stage in which no apparently continuous water flow path could be found. Our findings constitute additional information about the essential constitutive relationships involved in both the understanding and the modeling of three-phase flows in porous media.

Shape and Symmetry Determine Two-Dimensional Melting Transitions of Hard Regular Polygons

NASA Astrophysics Data System (ADS)

Anderson, Joshua A.; Antonaglia, James; Millan, Jaime A.; Engel, Michael; Glotzer, Sharon C.

2017-04-01

The melting transition of two-dimensional systems is a fundamental problem in condensed matter and statistical physics that has advanced significantly through the application of computational resources and algorithms. Two-dimensional systems present the opportunity for novel phases and phase transition scenarios not observed in 3D systems, but these phases depend sensitively on the system and, thus, predicting how any given 2D system will behave remains a challenge. Here, we report a comprehensive simulation study of the phase behavior near the melting transition of all hard regular polygons with 3 ≤n ≤14 vertices using massively parallel Monte Carlo simulations of up to 1 ×106 particles. By investigating this family of shapes, we show that the melting transition depends upon both particle shape and symmetry considerations, which together can predict which of three different melting scenarios will occur for a given n . We show that systems of polygons with as few as seven edges behave like hard disks; they melt continuously from a solid to a hexatic fluid and then undergo a first-order transition from the hexatic phase to the isotropic fluid phase. We show that this behavior, which holds for all 7 ≤n ≤14 , arises from weak entropic forces among the particles. Strong directional entropic forces align polygons with fewer than seven edges and impose local order in the fluid. These forces can enhance or suppress the discontinuous character of the transition depending on whether the local order in the fluid is compatible with the local order in the solid. As a result, systems of triangles, squares, and hexagons exhibit a Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) predicted continuous transition between isotropic fluid and triatic, tetratic, and hexatic phases, respectively, and a continuous transition from the appropriate x -atic to the solid. In particular, we find that systems of hexagons display continuous two-step KTHNY melting. In contrast, due to symmetry incompatibility between the ordered fluid and solid, systems of pentagons and plane-filling fourfold pentilles display a one-step first-order melting of the solid to the isotropic fluid with no intermediate phase.

Molecular modeling the microstructure and phase behavior of bulk and inhomogeneous complex fluids

NASA Astrophysics Data System (ADS)

Bymaster, Adam

Accurate prediction of the thermodynamics and microstructure of complex fluids is contingent upon a model's ability to capture the molecular architecture and the specific intermolecular and intramolecular interactions that govern fluid behavior. This dissertation makes key contributions to improving the understanding and molecular modeling of complex bulk and inhomogeneous fluids, with an emphasis on associating and macromolecular molecules (water, hydrocarbons, polymers, surfactants, and colloids). Such developments apply broadly to fields ranging from biology and medicine, to high performance soft materials and energy. In the bulk, the perturbed-chain statistical associating fluid theory (PC-SAFT), an equation of state based on Wertheim's thermodynamic perturbation theory (TPT1), is extended to include a crossover correction that significantly improves the predicted phase behavior in the critical region. In addition, PC-SAFT is used to investigate the vapor-liquid equilibrium of sour gas mixtures, to improve the understanding of mercaptan/sulfide removal via gas treating. For inhomogeneous fluids, a density functional theory (DFT) based on TPT1 is extended to problems that exhibit radially symmetric inhomogeneities. First, the influence of model solutes on the structure and interfacial properties of water are investigated. The DFT successfully describes the hydrophobic phenomena on microscopic and macroscopic length scales, capturing structural changes as a function of solute size and temperature. The DFT is used to investigate the structure and effective forces in nonadsorbing polymer-colloid mixtures. A comprehensive study is conducted characterizing the role of polymer concentration and particle/polymer size ratio on the structure, polymer induced depletion forces, and tendency towards colloidal aggregation. The inhomogeneous form of the association functional is used, for the first time, to extend the DFT to associating polymer systems, applicable to any association scheme. Theoretical results elucidate how reversible bonding governs the structure of a fluid near a surface and in confined environments, the molecular connectivity (formation of supramolecules, star polymers, etc.) and the phase behavior of the system. Finally, the DFT is extended to predict the inter- and intramolecular correlation functions of polymeric fluids. A theory capable of providing such local structure is important to understanding how local chemistry, branching, and bond flexibility affect the thermodynamic properties of polymers.

Anomalous interfacial tension temperature dependence of condensed phase drops in magnetic fluids

NASA Astrophysics Data System (ADS)

Ivanov, Aleksey S.

2018-05-01

Interfacial tension temperature dependence σ(T) of the condensed phase (drop-like aggregates) in magnetic fluids undergoing field induced phase transition of the "gas-liquid" type was studied experimentally. Numerical analysis of the experimental data has revealed the anomalous (if compared to ordinary one-component fluids) behavior of the σ(T) function for all tested magnetic colloid samples: the condensed phase drops at high T ≈ 75 C exhibit higher σ(T) than the drops condensed at low T ≈ 20 C. The σ(T) behavior is explained by the polydispersity of magnetic colloids: at high T, only the largest colloidal particles are able to take part in the field induced condensation; thus, the increase of T causes the growth of the average particle diameters inside the drop-like aggregates, what in its turn results in the growth of σ(T). The result is confirmed by qualitative theoretical estimations and qualitative experimental observation of the condensed phase "evaporation" process after the applied magnetic field is removed: the drops that are formed due to capillary instability of the drop-like aggregates retract by one order of magnitude faster at high T, and the evaporation of the drops slows down at high T.

Temporal and spatial variation in porosity and compaction pressure for the viscoelastic slab

NASA Astrophysics Data System (ADS)

Morishige, M.; Van Keken, P. E.

2017-12-01

Fluid is considered to play key roles in subduction zones. It triggers various types of earthquakes by elevating pore-fluid pressure or forming hydrous minerals, and it also facilitates magma genesis by lowering the solidus temperatures of mantle and crustal rocks. Several previous numerical studies have worked on how fluid migrates and how porosity changes in time and space, but our knowledge of the fluid behavior remains limited. In this presentation, we demonstrate the detailed fluid behavior in the slab. The main features of this study are that (1) viscoelasticity is included, and that (2) fluid flow toward the inner part of the slab is also considered. We construct 2D and 3D finite element models for viscoelastic slab based on a theory of two-phase flow, which allows us to treat the movement of rock- and fluid- phases simultaneously. We solve the equations for porosity and compaction pressure which is defined as the pressure difference in between the two phases. Fluid source is fixed in time and space, and a uniform slab velocity is imposed for the whole model domain. There are several important parameters affecting the fluid behavior which includes bulk viscosity, bulk modulus, permeability, and fluid viscosity. Among these we fix bulk modulus and change the other parameters to investigate their effects on fluid migration. We find that when bulk viscosity is relatively high, elasticity is dominant and large amount of fluid is trapped in and around the fluid source. In addition, fluid migrates along the fluid source when relatively high ratio of permeability to fluid viscosity is assumed. Fluid generally moves with the slab when the ratio of permeability to fluid viscosity is low. One interesting feature is that in some cases porosity increases also in the deeper part of the fluid source due to the diffusion of compaction pressure. It suggests that the effects of resistance to volume change can be an alternative mechanism to effectively hydrate the inner part in the slab. In 3D, we find that fluid migrates in the maximum-dip direction of the slab. It leads to a fluid focusing where the slab bends away from the trench and it results in the increase in porosity and compaction pressure there. This finding may be useful to explain the observed along-arc variation in short-term slow slip events and the upper plane of double seismic zone.

Surface thermodynamic analysis of fluid confined in a cone and comparison with the sphere-plate and plate-plate geometries.

PubMed

Zargarzadeh, Leila; Elliott, Janet A W

2013-10-22

The behavior of pure fluid confined in a cone is investigated using thermodynamic stability analysis. Four situations are explained on the basis of the initial confined phase (liquid/vapor) and its pressure (above/below the saturation pressure). Thermodynamic stability analysis (a plot of the free energy of the system versus the size of the new potential phase) reveals whether the phase transition is possible and, if so, the number and type (unstable/metastable/stable) of equilibrium states in each of these situations. Moreover we investigated the effect of the equilibrium contact angle and the cone angle (equivalent to the confinement's surface separation distance) on the free energy (potential equilibrium states). The results are then compared to our previous study of pure fluid confined in the gap between a sphere and a flat plate and the gap between two flat plates.1 Confined fluid behavior of the four possible situations (for these three geometries) can be explained in a unified framework under two categories based on only the meniscus shape (concave/convex). For systems with bulk-phase pressure imposed by a reservoir, the stable coexistence of pure liquid and vapor is possible only when the meniscus is concave.

The partitioning of Fe, Ni, Cu, Pt, and Au between sulfide, metal, and fluid phases: A pilot study

NASA Astrophysics Data System (ADS)

Ballhaus, C.; Ryan, C. G.; Mernagh, T. P.; Green, D. H.

1994-01-01

This paper describes new experimental and analytical techniques to study element partitioning behavior between crystalline material and a late- to post-magmatic fluid phase. Samples of the fluid phase are isolated at experimental run conditions as synthetic fluid in quartz. Individual fluid inclusions are later analyzed for dissolved metals using Proton Induced X-ray Emission (PIXE). Back reactions between fluid and solid phases during quenching are prevented because the fluid is isolated at the experimental pressure, temperature ( P, T) conditions before quenching occurs. The technique is applied to study the partitioning of chalcophile elements (Fe, Ni, Cu, Pt and Au) between sulfide phases, metal alloys and supercritical SiO 2-NaCl-saturated H2O ± CH4- CO2- H2S fluids. Synthetic Ni-Cu-rich monosulfide solid solution (mss) doped with PtS or Au is packed in a quartz capsule and, together with a hydrogen buffer capsule and compounds to generate a fluid phase, welded shut in an outer Pt or Au metal capsule. The fluid phase is generated by combustion and reaction of various C-H-O fluid components during heating. Depending on capsule material and sample composition, the run products consist of platiniferous or auriferous mss, Pt-Fe, or ( Au, Cu) alloy phases, PtS, Fe 3O 4, sometimes a Cu-rich sulfide melt, and a fluid phase. Samples of the fluid are trapped in the walls of the quartz sample capsule as polyphase fluid inclusions. All phases are now available for analysis: fluid speciation is analyzed by piercing the outer metal capsule under vacuum and feeding the released fluid into a mass spectrometer. Phases and components within fluid inclusions are identified with Raman spectroscopy. Platinum and gold in solid solution in mss are determined with a CAMECA SX50 electron microanalyser. Metal contents trapped in selected fluid inclusions are determined quantitatively by in situ analysis with a proton microprobe using PIXE and a correction procedure specifically developed for quantitative fluid inclusion analysis. Initial results of metal solubilities in the fluid are as follows. Iron decreases from above 6,000 ppm under reduced conditions in the presence of H 2S in the fluid, to less than 1,000 ppm if hematite is stable in the crystalline run product. Copper and gold concentrations in the fluid range from about 600 to over 1200 and from 150 to about 270 ppm, respectively. The solubilities of these two metals in NaCl-saturated fluids are apparently independent of fluid speciations covered here. Nickel is mostly below detection limit (<10 ppm) and apparently poorly soluble in high-temperature fluid phases. Platinum concentrations in fluid inclusions are highly variable even among fluid inclusions of single runs, possibly because Pt tends to form multi-atom complexes in fluid phases.

Particles at fluid-fluid interfaces: A new Navier-Stokes-Cahn-Hilliard surface- phase-field-crystal model.

PubMed

Aland, Sebastian; Lowengrub, John; Voigt, Axel

2012-10-01

Colloid particles that are partially wetted by two immiscible fluids can become confined to fluid-fluid interfaces. At sufficiently high volume fractions, the colloids may jam and the interface may crystallize. The fluids together with the interfacial colloids form an emulsion with interesting material properties and offer an important route to new soft materials. A promising approach to simulate these emulsions was presented in Aland et al. [Phys. Fluids 23, 062103 (2011)], where a Navier-Stokes-Cahn-Hilliard model for the macroscopic two-phase fluid system was combined with a surface phase-field-crystal model for the microscopic colloidal particles along the interface. Unfortunately this model leads to spurious velocities which require very fine spatial and temporal resolutions to accurately and stably simulate. In this paper we develop an improved Navier-Stokes-Cahn-Hilliard-surface phase-field-crystal model based on the principles of mass conservation and thermodynamic consistency. To validate our approach, we derive a sharp interface model and show agreement with the improved diffuse interface model. Using simple flow configurations, we show that the new model has much better properties and does not lead to spurious velocities. Finally, we demonstrate the solid-like behavior of the crystallized interface by simulating the fall of a solid ball through a colloid-laden multiphase fluid.

Investigations of Physical Processes in Microgravity Relevant to Space Electrochemical Power Systems

NASA Technical Reports Server (NTRS)

Lvovich, Vadim F.; Green, Robert; Jakupca, Ian

2015-01-01

NASA has performed physical science microgravity flight experiments in the areas of combustion science, fluid physics, material science and fundamental physics research on the International Space Station (ISS) since 2001. The orbital conditions on the ISS provide an environment where gravity driven phenomena, such as buoyant convection, are nearly negligible. Gravity strongly affects fluid behavior by creating forces that drive motion, shape phase boundaries and compress gases. The need for a better understanding of fluid physics has created a vigorous, multidisciplinary research community whose ongoing vitality is marked by the continuous emergence of new fields in both basic and applied science. In particular, the low-gravity environment offers a unique opportunity for the study of fluid physics and transport phenomena that are very relevant to management of fluid - gas separations in fuel cell and electrolysis systems. Experiments conducted in space have yielded rich results. These results provided valuable insights into fundamental fluid and gas phase behavior that apply to space environments and could not be observed in Earth-based labs. As an example, recent capillary flow results have discovered both an unexpected sensitivity to symmetric geometries associated with fluid container shape, and identified key regime maps for design of corner or wedge-shaped passive gas-liquid phase separators. In this presentation we will also briefly review some of physical science related to flight experiments, such as boiling, that have applicability to electrochemical systems, along with ground-based (drop tower, low gravity aircraft) microgravity electrochemical research. These same buoyancy and interfacial phenomena effects will apply to electrochemical power and energy storage systems that perform two-phase separation, such as water-oxygen separation in life support electrolysis, and primary space power generation devices such as passive primary fuel cell.

A model for wave propagation in a porous solid saturated by a three-phase fluid.

PubMed

Santos, Juan E; Savioli, Gabriela B

2016-02-01

This paper presents a model to describe the propagation of waves in a poroelastic medium saturated by a three-phase viscous, compressible fluid. Two capillary relations between the three fluid phases are included in the model by introducing Lagrange multipliers in the principle of virtual complementary work. This approach generalizes that of Biot for single-phase fluids and allows to determine the strain energy density, identify the generalized strains and stresses, and derive the constitutive relations of the system. The kinetic and dissipative energy density functions are obtained assuming that the relative flow within the pore space is of laminar type and obeys Darcy's law for three-phase flow in porous media. After deriving the equations of motion, a plane wave analysis predicts the existence of four compressional waves, denoted as type I, II, III, and IV waves, and one shear wave. Numerical examples showing the behavior of all waves as function of saturation and frequency are presented.

Stability of the iterative solutions of integral equations as one phase freezing criterion.

PubMed

Fantoni, R; Pastore, G

2003-10-01

A recently proposed connection between the threshold for the stability of the iterative solution of integral equations for the pair correlation functions of a classical fluid and the structural instability of the corresponding real fluid is carefully analyzed. Direct calculation of the Lyapunov exponent of the standard iterative solution of hypernetted chain and Percus-Yevick integral equations for the one-dimensional (1D) hard rods fluid shows the same behavior observed in 3D systems. Since no phase transition is allowed in such 1D system, our analysis shows that the proposed one phase criterion, at least in this case, fails. We argue that the observed proximity between the numerical and the structural instability in 3D originates from the enhanced structure present in the fluid but, in view of the arbitrary dependence on the iteration scheme, it seems uneasy to relate the numerical stability analysis to a robust one-phase criterion for predicting a thermodynamic phase transition.

Fluctuation solution theory of pure fluids

NASA Astrophysics Data System (ADS)

Ploetz, Elizabeth A.; Pallewela, Gayani N.; Smith, Paul E.

2017-03-01

Fluctuation Solution Theory (FST) provides an alternative view of fluid thermodynamics in terms of pair fluctuations in the particle number and excess energy observed for an equivalent open system. Here we extend the FST approach to provide a series of triplet and quadruplet particle and excess energy fluctuations that can also be used to help understand the behavior of fluids. The fluctuations for the gas, liquid, and supercritical regions of three fluids (H2O, CO2, and SF6) are then determined from accurate equations of state. Many of the fluctuating quantities change sign on moving from the gas to liquid phase and, therefore, we argue that the fluctuations can be used to characterize gas and liquid behavior. Further analysis provides an approach to isolate contributions to the excess energy fluctuations arising from just the intermolecular interactions and also indicates that the triplet and quadruplet particle fluctuations are related to the pair particle fluctuations by a simple power law for large regions of the phase diagram away from the critical point.

Surfactant-based critical phenomena in microgravity

NASA Technical Reports Server (NTRS)

Kaler, Eric W.; Paulaitis, Michael E.

1994-01-01

The objective of this research project is to characterize by experiment and theoretically both the kinetics of phase separation and the metastable structures produced during phase separation in a microgravity environment. The particular systems we are currently studying are mixtures of water, nonionic surfactants, and compressible supercritical fluids at temperatures and pressures where the coexisting liquid phases have equal densities (isopycnic phases). In this report, we describe experiments to locate equilibrium isopycnic phases and to determine the 'local' phase behavior and critical phenomena at nearby conditions of temperature, pressure, and composition. In addition, we report the results of preliminary small angle neutron scattering (SANS) experiments to characterize microstructures that exist in these mixtures at different fluid densities.

The development of novel simulation methodologies and intermolecular potential models for real fluids

NASA Astrophysics Data System (ADS)

Errington, Jeffrey Richard

This work focuses on the development of intermolecular potential models for real fluids. United-atom models have been developed for both non-polar and polar fluids. The models have been optimized to the vapor-liquid coexistence properties. Histogram reweighting techniques were used to calculate phase behavior. The Hamiltonian scaling grand canonical Monte Carlo method was developed to enable the determination of thermodynamic properties of several related Hamiltonians from a single simulation. With this method, the phase behavior of variations of the Buckingham exponential-6 potential was determined. Reservoir grand canonical Monte Carlo simulations were developed to simulate molecules with complex architectures and/or stiff intramolecular constraints. The scheme is based on the creation of a reservoir of ideal chains from which structures are selected for insertion during a simulation. New intermolecular potential models have been developed for water, the n-alkane homologous series, benzene, cyclohexane, carbon dioxide, ammonia and methanol. The models utilize the Buckingham exponential-6 potential to model non-polar interactions and point charges to describe polar interactions. With the exception of water, the new models reproduce experimental saturated densities, vapor pressures and critical parameters to within a few percent. In the case of water, we found a set of parameters that describes the phase behavior better than other available point charge models while giving a reasonable description of the liquid structure. The mixture behavior of water-hydrocarbon mixtures has also been examined. The Henry's law constants of methane, ethane, benzene and cyclohexane in water were determined using Widom insertion and expanded ensemble techniques. In addition the high-pressure phase behavior of water-methane and water-ethane systems was studied using the Gibbs ensemble method. The results from this study indicate that it is possible to obtain a good description of the phase behavior of pure components using united-atom models. The mixture behavior of non-polar systems, including highly asymmetric components, was in good agreement with experiment. The calculations for the highly non-ideal water-hydrocarbon mixtures reproduced experimental behavior with varying degrees of success. The results indicate that multibody effects, such as polarizability, must be taken into account when modeling mixtures of polar and non-polar components.

Possible effects of two-phase flow pattern on the mechanical behavior of mudstones

NASA Astrophysics Data System (ADS)

Goto, H.; Tokunaga, T.; Aichi, M.

2016-12-01

To investigate the influence of two-phase flow pattern on the mechanical behavior of mudstones, laboratory experiments were conducted. In the experiment, air was injected from the bottom of the water-saturated Quaternary Umegase mudstone sample under hydrostatic external stress condition. Both axial and circumferential strains at half the height of the sample and volumetric discharge of water at the outlet were monitored during the experiment. Numerical simulation of the experiment was tried by using a simulator which can solve coupled two-phase flow and poroelastic deformation assuming the extended-Darcian flow with relative permeability and capillary pressure as functions of the wetting-phase fluid saturation. In the numerical simulation, the volumetric discharge of water was reproduced well while both strains were not. Three dimensionless numbers, i.e., the viscosity ratio, the Capillary number, and the Bond number, which characterize the two-phase flow pattern (Lenormand et al., 1988; Ewing and Berkowitz, 1998) were calculated to be 2×10-2, 2×10-11, and 7×10-11, respectively, in the experiment. Because the Bond number was quite small, it was possible to apply Lenormand et al. (1988)'s diagram to evaluate the flow regime, and the flow regime was considered to be capillary fingering. While, in the numerical simulation, air moved uniformly upward with quite low non-wetting phase saturation conditions because the fluid flow obeyed the two-phase Darcy's law. These different displacement patterns developed in the experiment and assumed in the numerical simulation were considered to be the reason why the deformation behavior observed in the experiment could not be reproduced by numerical simulation, suggesting that the two-phase flow pattern could affect the changes of internal fluid pressure patterns during displacement processes. For further studies, quantitative analysis of the experimental results by using a numerical simulator which can solve the coupled processes of two-phase flow through preferential flow paths and deformation of porous media is needed. References: Ewing R. P., and B. Berkowitz (1998), Water Resour. Res., 34, 611-622. Lenormand, R., E. Touboul, and C. Zarcone (1988), J. Fluid Mech., 189, 165-187.

Formation of structural steady states in lamellar/sponge phase-separating fluids under shear flow

NASA Astrophysics Data System (ADS)

Panizza, P.; Courbin, L.; Cristobal, G.; Rouch, J.; Narayanan, T.

2003-05-01

We investigate the effect of shear flow on a lamellar-sponge phase-separating fluid when subjected to shear flow. We show the existence of two different steady states (droplets and ribbons structures) whose nature does not depend on the way to reach the two-phase unstable region of the phase diagram (temperature quench or stirring). The transition between ribbons and droplets is shear thickening and its nature strongly depends on what dynamical variable is imposed. If the stress is fixed, flow visualization shows the existence of shear bands at the transition, characteristic of coexistence in the cell between ribbons and droplets. In this shear-banding region, the viscosity oscillates. When the shear rate is fixed, no shear bands are observed. Instead, the transition exhibits a hysteretic behavior leading to a structural bi-stability of the phase-separating fluid under flow.

Adsorption behaviors of supercritical Lennard-Jones fluid in slit-like pores.

PubMed

Li, Yingfeng; Cui, Mengqi; Peng, Bo; Qin, Mingde

2018-05-18

Understanding the adsorption behaviors of supercritical fluid in confined space is pivotal for coupling the supercritical technology and the membrane separation technology. Based on grand canonical Monte Carlo simulations, the adsorption behaviors of a Lennard-Jones (LJ) fluid in slit-like pores at reduced temperatures over the critical temperature, T c *  = 1.312, are investigated; and impacts of the wall-fluid interactions, the pore width, and the temperature are taken into account. It is found that even if under supercritical conditions, the LJ fluid can undergo a "vapor-liquid phase transition" in confined space, i.e., the adsorption density undergoes a sudden increase with the bulk density. A greater wall-fluid attractive potential, a smaller pore width, and a lower temperature will bring about a stronger confinement effect. Besides, the adsorption pressure reaches a local minimum when the bulk density equals to a certain value, independent of the wall-fluid potential or pore width. The insights in this work have both practical and theoretical significances. Copyright © 2018 Elsevier Inc. All rights reserved.

Coherent thermodynamic model for solid, liquid and gas phases of elements and simple compounds in wide ranges of pressure and temperature

NASA Astrophysics Data System (ADS)

Holzapfel, Wilfried B.

2018-06-01

Thermodynamic modeling of fluids (liquids and gases) uses mostly series expansions which diverge at low temperatures and do not fit to the behavior of metastable quenched fluids (amorphous, glass like solids). These divergences are removed in the present approach by the use of reasonable forms for the "cold" potential energy and for the thermal pressure of the fluid system. Both terms are related to the potential energy and to the thermal pressure of the crystalline phase in a coherent way, which leads to simpler and non diverging series expansions for the thermal pressure and thermal energy of the fluid system. Data for solid and fluid argon are used to illustrate the potential of the present approach.

Particles at fluid-fluid interfaces: A new Navier-Stokes-Cahn-Hilliard surface-phase-field-crystal model

PubMed Central

Aland, Sebastian; Lowengrub, John; Voigt, Axel

2013-01-01

Colloid particles that are partially wetted by two immiscible fluids can become confined to fluid-fluid interfaces. At sufficiently high volume fractions, the colloids may jam and the interface may crystallize. The fluids together with the interfacial colloids form an emulsion with interesting material properties and offer an important route to new soft materials. A promising approach to simulate these emulsions was presented in Aland et al. [Phys. Fluids 23, 062103 (2011)], where a Navier-Stokes-Cahn-Hilliard model for the macroscopic two-phase fluid system was combined with a surface phase-field-crystal model for the microscopic colloidal particles along the interface. Unfortunately this model leads to spurious velocities which require very fine spatial and temporal resolutions to accurately and stably simulate. In this paper we develop an improved Navier-Stokes-Cahn-Hilliard-surface phase-field-crystal model based on the principles of mass conservation and thermodynamic consistency. To validate our approach, we derive a sharp interface model and show agreement with the improved diffuse interface model. Using simple flow configurations, we show that the new model has much better properties and does not lead to spurious velocities. Finally, we demonstrate the solid-like behavior of the crystallized interface by simulating the fall of a solid ball through a colloid-laden multiphase fluid. PMID:23214691

Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation

NASA Astrophysics Data System (ADS)

Sliwinska-Bartkowiak, Malgorzata; Dudziak, Grazyna; Sikorski, Roman; Gras, Roman; Radhakrishnan, Ravi; Gubbins, Keith E.

2001-01-01

We report both experimental measurements and molecular simulations of the melting and freezing behavior of fluids in nanoporous media. The experimental studies are for nitrobenzene in the silica-based pores of controlled pore glass, Vycor, and MCM-41. Dielectric relaxation spectroscopy is used to determine melting points and the orientational relaxation times of the nitrobenzene molecules in the bulk and the confined phase. Monte Carlo simulations, together with a bond orientational order parameter method, are used to determine the melting point and fluid structure inside cylindrical pores modeled on silica. Qualitative comparison between experiment and simulation are made for the shift in the freezing temperatures and the structure of confined phases. From both the experiments and the simulations, it is found that the confined fluid freezes into a single crystalline structure for average pore diameters greater than 20σ, where σ is the diameter of the fluid molecule. For average pore sizes between 20σ and 15σ, part of the confined fluid freezes into a frustrated crystal structure with the rest forming an amorphous region. For pore sizes smaller than 15σ, even the partial crystallization did not occur. Our measurements and calculations show clear evidence of a novel intermediate "contact layer" phase lying between liquid and crystal; the contact layer is the confined molecular layer adjacent to the pore wall and experiences a deeper fluid-wall potential energy compared to the inner layers. We also find evidence of a liquid to "hexatic" transition in the quasi-two-dimensional contact layer at high temperatures.

Phase behavior of a simple dipolar fluid under shear flow in an electric field.

PubMed

McWhirter, J Liam

2008-01-21

Nonequilibrium molecular dynamics simulations are performed on a dense simple dipolar fluid under a planar Couette shear flow. Shear generates heat, which is removed by thermostatting terms added to the equations of motion of the fluid particles. The spatial structure of simple fluids at high shear rates is known to depend strongly on the thermostatting mechanism chosen. Kinetic thermostats are either biased or unbiased: biased thermostats neglect the existence of secondary flows that appear at high shear rates superimposed upon the linear velocity profile of the fluid. Simulations that employ a biased thermostat produce a string phase where particles align in strings with hexagonal symmetry along the direction of the flow. This phase is known to be a simulation artifact of biased thermostatting, and has not been observed by experiments on colloidal suspensions under shear flow. In this paper, we investigate the possibility of using a suitably directed electric field, which is coupled to the dipole moments of the fluid particles, to stabilize the string phase. We explore several thermostatting mechanisms where either the kinetic or configurational fluid degrees of freedom are thermostated. Some of these mechanisms do not yield a string phase, but rather a shear-thickening phase; in this case, we find the influence of the dipolar interactions and external field on the packing structure, and in turn their influence on the shear viscosity at the onset of this shear-thickening regime.

Program For Finite-Element Analyses Of Phase-Change Fluids

NASA Technical Reports Server (NTRS)

Viterna, L. A.

1995-01-01

PHASTRAN analyzes heat-transfer and flow behaviors of materials undergoing phase changes. Many phase changes operate over range of accelerations or effective gravitational fields. To analyze such thermal systems, it is necessary to obtain simultaneous solutions for equations of conservation of energy, momentum, and mass, and for equation of state. Written in APL2.

Re-entrant phase behavior for systems with competition between phase separation and self-assembly

NASA Astrophysics Data System (ADS)

Reinhardt, Aleks; Williamson, Alexander J.; Doye, Jonathan P. K.; Carrete, Jesús; Varela, Luis M.; Louis, Ard A.

2011-03-01

In patchy particle systems where there is a competition between the self-assembly of finite clusters and liquid-vapor phase separation, re-entrant phase behavior can be observed, with the system passing from a monomeric vapor phase to a region of liquid-vapor phase coexistence and then to a vapor phase of clusters as the temperature is decreased at constant density. Here, we present a classical statistical mechanical approach to the determination of the complete phase diagram of such a system. We model the system as a van der Waals fluid, but one where the monomers can assemble into monodisperse clusters that have no attractive interactions with any of the other species. The resulting phase diagrams show a clear region of re-entrance. However, for the most physically reasonable parameter values of the model, this behavior is restricted to a certain range of density, with phase separation still persisting at high densities.

Breakdown of single spin-fluid model in the heavily hole-doped superconductor CsFe2As2

NASA Astrophysics Data System (ADS)

Zhao, D.; Li, S. J.; Wang, N. Z.; Li, J.; Song, D. W.; Zheng, L. X.; Nie, L. P.; Luo, X. G.; Wu, T.; Chen, X. H.

2018-01-01

Although Fe-based superconductors are correlated electronic systems with multiorbital, previous nuclear magnetic resonance (NMR) measurement suggests that a single spin-fluid model is sufficient to describe its spin behavior. Here, we first observed the breakdown of single spin-fluid model in a heavily hole-doped Fe-based superconductor CsFe2As2 by site-selective NMR measurement. At high-temperature regime, both Knight shift and nuclear spin-lattice relaxation at 133Cs and 75As nuclei exhibit distinct temperature-dependent behavior, suggesting the breakdown of the single spin-fluid model in CsFe2As2 . This is ascribed to the coexistence of both localized and itinerant spin degree of freedom at 3 d orbitals, which is consistent with the orbital-selective Mott phase. With decreasing temperature, the single spin-fluid behavior is recovered below T*˜75 K due to a coherent state among 3 d orbitals. The Kondo liquid scenario is proposed to understand the low-temperature coherent state.

Using Ultrasonic Speckle Velocimetry to Detect Fluid Instabilities in a Surfactant Solution

NASA Astrophysics Data System (ADS)

Bice, Jason E.

Rheometry is a leading technology used to define material properties of multi-phase viscoelastic fluid-like materials, such as the shear modulus and viscosity. However, traditional rheometry relies on a mechanical response from a rotating or oscillating rotor of various geometries which does not allow for any spatial or temporal quantification of the material characteristics. Further, the setup operates under the assumption of a uniform and homogeneous flow. Thus, only qualitative deductions can be realized when a complex fluid displays inhomogeneous behavior, such as wall slip or shear banding. Due to this lack of capability, non-intrusive imaging is required to define and quantify behavior that occurs in a complex fluid under shear conditions. This thesis outlines the design, fabrication, and experimental examples of an adapted ultrasonic speckle velocimetry device, which enables spatial and temporal resolution of inhomogeneous fluid behavior using ultrasound acoustics. For the experimental example, a commercial surfactant mixture (hair shampoo) was tested to show the utility and precision that ultrasonic speckle velocimetry possesses.

Corticosterone levels and behavioral changes induced by simultaneous exposure to chronic social stress and enriched environments in NMRI male mice.

PubMed

Mesa-Gresa, Patricia; Ramos-Campos, Marta; Redolat, Rosa

2016-05-01

Environmental enrichment (EE) is an experimental model which is believed to counteract some of the effects induced by stressors, although few studies have exposed rodents simultaneously to EE and stress. Our aim was to compare the short- and long-term effects of different housing conditions in mice submitted to chronic stress. 128 NMRI male mice arrived at our laboratory on postnatal day (PND) 21. During Phase I (PND 28), animals were randomly assigned to four experimental conditions: 1) EE+STRESS: mice housed in EE and submitted to social stress (n=32); 2) EE+NO STRESS: mice housed in EE without stress (n=32); 3) SE+STRESS: mice maintained in standard conditions (SE) and submitted to social stress (n=32); and 4) SE+NO STRESS (n=32). At the end of Phase I (PND 77), one cohort of 32 animals was used for behavioral assessment whereas another cohort of 32 was sacrificed for corticosterone analysis. Results indicated that EE animals showed less body weight, higher water and food intake, diminished anxiety response and decreased motor and exploratory behavior than SE mice. Mice exposed to stress gained less body weight, showed higher food and fluid intake and displayed decreased exploratory behavior than non-stressed mice. Furthermore, EE+STRESS group displayed significantly higher corticosterone levels than EE+NO STRESS group whereas EE+NO STRESS group showed lower levels than SE+NO STRESS. On PND 83, Phase II of the study began. Animals (n=96) were assigned to two different housing conditions: EE (n=48) and SE (n=48). On PND 112, corticosterone analysis (n=32) and behavioral study (n=64) were done. The factor "Housing Phase II" reached statistical significance. Results indicated that EE animals showed lower body weight and higher fluid intake than SE group, as well as decreased anxiety. No clear effects on motor and exploratory behavior or learning were observed. When long-term effects were analyzed, results indicated that "Initial Housing" condition was significant: animals allocated in EE during Phase I of the study showed higher corticosterone levels, lower body weight and higher fluid intake than SE mice. "Initial Stress" had significant long-term actions on food intake and exploratory behavior: animals initially reared under stress conditions displayed higher food intake and lower exploration levels on the hole-board test than non-stressed mice. In the elevated plus-maze, there were significant interactions between factors "Initial Housing" and "Initial Stress". These factors did not reach statistical significance for motor activity or learning task. We can conclude that both short- and long-term effects of housing conditions are evident for corticosterone levels, body weight and fluid intake. Social stress induced short-term effects on body weight, food and fluid intake and exploratory behavior whereas long-acting effects were reflected on food intake and exploratory behavior. Further studies are needed in order to explore more in depth behavioral and physiological consequences of social stress and environmental enrichment. Copyright © 2016. Published by Elsevier Inc.

Geometry-induced phase transition in fluids: Capillary prewetting

NASA Astrophysics Data System (ADS)

Yatsyshin, Petr; Savva, Nikos; Kalliadasis, Serafim

2013-02-01

We report a new first-order phase transition preceding capillary condensation and corresponding to the discontinuous formation of a curved liquid meniscus. Using a mean-field microscopic approach based on the density functional theory we compute the complete phase diagram of a prototypical two-dimensional system exhibiting capillary condensation, namely that of a fluid with long-ranged dispersion intermolecular forces which is spatially confined by a substrate forming a semi-infinite rectangular pore exerting long-ranged dispersion forces on the fluid. In the T-μ plane the phase line of the new transition is tangential to the capillary condensation line at the capillary wetting temperature Tcw. The surface phase behavior of the system maps to planar wetting with the phase line of the new transition, termed capillary prewetting, mapping to the planar prewetting line. If capillary condensation is approached isothermally with T>Tcw, the meniscus forms at the capping wall and unbinds continuously, making capillary condensation a second-order phenomenon. We compute the corresponding critical exponent for the divergence of adsorption.

Universal Features of the Fluid to Solid Transition for Attractive Colloidal Particles

NASA Technical Reports Server (NTRS)

Cipelletti, L.; Prasad, V.; Dinsmore, A.; Segre, P. N.; Weitz, D. A.; Trappe, V.

2002-01-01

Attractive colloidal particles can exhibit a fluid to solid phase transition if the magnitude of the attractive interaction is sufficiently large, if the volume fraction is sufficiently high, and if the applied stress is sufficiently small. The nature of this fluid to solid transition is similar for many different colloid systems, and for many different forms of interaction. The jamming phase transition captures the common features of these fluid to solid translations, by unifying the behavior as a function of the particle volume fraction, the energy of interparticle attractions, and the applied stress. This paper describes the applicability of the jamming state diagram, and highlights those regions where the fluid to solid transition is still poorly understood. It also presents new data for gelation of colloidal particles with an attractive depletion interaction, providing more insight into the origin of the fluid to solid transition.

DEVELOPMENT OF NEW DRILLING FLUIDS

DOE Office of Scientific and Technical Information (OSTI.GOV)

David B. Burnett

2003-08-01

The goal of the project has been to develop new types of drill-in fluids (DIFs) and completion fluids (CFs) for use in natural gas reservoirs. Phase 1 of the project was a 24-month study to develop the concept of advanced type of fluids usable in well completions. Phase 1 tested this concept and created a kinetic mathematical model to accurately track the fluid's behavior under downhole conditions. Phase 2 includes tests of the new materials and practices. Work includes the preparation of new materials and the deployment of the new fluids and new practices to the field. The project addressesmore » the special problem of formation damage issues related to the use of CFs and DIFs in open hole horizontal well completions. The concept of a ''removable filtercake'' has, as its basis, a mechanism to initiate or trigger the removal process. Our approach to developing such a mechanism is to identify the components of the filtercake and measure the change in the characteristics of these components when certain cleanup (filtercake removal) techniques are employed.« less

Linear viscoelasticity and thermorheological simplicity of n-hexadecane fluids under oscillatory shear via non-equilibrium molecular dynamics simulations.

PubMed

Tseng, Huan-Chang; Wu, Jiann-Shing; Chang, Rong-Yeu

2010-04-28

A small amplitude oscillatory shear flows with the classic characteristic of a phase shift when using non-equilibrium molecular dynamics simulations for n-hexadecane fluids. In a suitable range of strain amplitude, the fluid possesses significant linear viscoelastic behavior. Non-linear viscoelastic behavior of strain thinning, which means the dynamic modulus monotonously decreased with increasing strain amplitudes, was found at extreme strain amplitudes. Under isobaric conditions, different temperatures strongly affected the range of linear viscoelasticity and the slope of strain thinning. The fluid's phase states, containing solid-, liquid-, and gel-like states, can be distinguished through a criterion of the viscoelastic spectrum. As a result, a particular condition for the viscoelastic behavior of n-hexadecane molecules approaching that of the Rouse chain was obtained. Besides, more importantly, evidence of thermorheologically simple materials was presented in which the relaxation modulus obeys the time-temperature superposition principle. Therefore, using shift factors from the time-temperature superposition principle, the estimated Arrhenius flow activation energy was in good agreement with related experimental values. Furthermore, one relaxation modulus master curve well exhibited both transition and terminal zones. Especially regarding non-equilibrium thermodynamic states, variations in the density, with respect to frequencies, were revealed.

Critical behavior and microscopic structure of charged AdS black holes via an alternative phase space

NASA Astrophysics Data System (ADS)

Dehyadegari, Amin; Sheykhi, Ahmad; Montakhab, Afshin

2017-05-01

It has been argued that charged Anti-de Sitter (AdS) black holes have similar thermodynamic behavior as the Van der Waals fluid system, provided one treats the cosmological constant as a thermodynamic variable (pressure) in an extended phase space. In this paper, we disclose the deep connection between charged AdS black holes and Van der Waals fluid system from an alternative point of view. We consider the mass of an AdS black hole as a function of square of the charge Q2 instead of the standard Q, i.e. M = M (S ,Q2 , P). We first justify such a change of view mathematically and then ask if a phase transition can occur as a function of Q2 for fixed P. Therefore, we write the equation of state as Q2 =Q2 (T , Ψ) where Ψ (conjugate of Q2) is the inverse of the specific volume, Ψ = 1 / v. This allows us to complete the analogy of charged AdS black holes with Van der Waals fluid system and derive the phase transition as well as critical exponents of the system. We identify a thermodynamic instability in this new picture with real analogy to Van der Waals fluid with physically relevant Maxwell construction. We therefore study the critical behavior of isotherms in Q2- Ψ diagram and deduce all the critical exponents of the system and determine that the system exhibits a small-large black hole phase transition at the critical point (Tc , Qc2 ,Ψc). This alternative view is important as one can imagine such a change for a given single black hole i.e. acquiring charge which induces the phase transition. Finally, we disclose the microscopic properties of charged AdS black holes by using thermodynamic geometry. Interestingly, we find that scalar curvature has a gap between small and large black holes, and this gap becomes exceedingly large as one moves away from the critical point along the transition line. Therefore, we are able to attribute the sudden enlargement of the black hole to the strong repulsive nature of the internal constituents at the phase transition.

Miscibility and Phase Behavior of N-Acylethanolamine/Diacylphosphatidylethanolamine Binary Mixtures of Matched Acyl Chainlengths (n = 14, 16)

PubMed Central

Kamlekar, Ravi Kanth; Satyanarayana, S.; Marsh, Derek; Swamy, Musti J.

2007-01-01

The miscibility and phase behavior of hydrated binary mixtures of two N-acylethanolamines (NAEs), N-myristoylethanolamine (NMEA), and N-palmitoylethanolamine (NPEA), with the corresponding diacyl phosphatidylethanolamines (PEs), dimyristoylphosphatidylethanolamine (DMPE), and dipalmitoylphosphatidylethanolamine (DPPE), respectively, have been investigated by differential scanning calorimetry (DSC), spin-label electron spin resonance (ESR), and 31P-NMR spectroscopy. Temperature-composition phase diagrams for both NMEA/DMPE and NPEA/DPPE binary systems were established from high sensitivity DSC. The structures of the phases involved were determined by 31P-NMR spectroscopy. For both systems, complete miscibility in the fluid and gel phases is indicated by DSC and ESR, up to 35 mol % of NMEA in DMPE and 40 mol % of NPEA in DPPE. At higher contents of the NAEs, extensive solid-fluid phase separation and solid-solid immiscibility occur depending on the temperature. Characterization of the structures of the mixtures formed with 31P-NMR spectroscopy shows that up to 75 mol % of NAE, both DMPE and DPPE form lamellar structures in the gel phase as well as up to at least 65°C in the fluid phase. ESR spectra of phosphatidylcholine spin labeled at the C-5 position in the sn-2 acyl chain present at a probe concentration of 1 mol % exhibit strong spin-spin broadening in the low-temperature region for both systems, suggesting that the acyl chains pack very tightly and exclude the spin label. However, spectra recorded in the fluid phase do not exhibit any spin-spin broadening and indicate complete miscibility of the two components. The miscibility of NAE and diacyl PE of matched chainlengths is significantly less than that found earlier for NPEA and dipalmitoylphosphatidylcholine, an observation that is consistent with the notion that the NAEs are most likely stored as their precursor lipids (N-acyl PEs) and are generated only when the system is subjected to membrane stress. PMID:17369415

Accelerating dark energy cosmological model in two fluids with hybrid scale factor

NASA Astrophysics Data System (ADS)

Mishra, B.; Sahoo, P. K.; Ray, Pratik P.

In this paper, we have investigated the anisotropic behavior of the accelerating universe in Bianchi V spacetime in the framework of General Relativity (GR). The matter field we have considered is of two non-interacting fluids, i.e. the usual string fluid and dark energy (DE) fluid. In order to represent the pressure anisotropy, the skewness parameters are introduced along three different spatial directions. To achieve a physically realistic solutions to the field equations, we have considered a scale factor, known as hybrid scale factor, which is generated by a time-varying deceleration parameter. This simulates a cosmic transition from early deceleration to late time acceleration. It is observed that the string fluid dominates the universe at early deceleration phase but does not affect nature of cosmic dynamics substantially at late phase, whereas the DE fluid dominates the universe in present time, which is in accordance with the observations results. Hence, we analyzed here the role of two fluids in the transitional phases of universe with respect to time which depicts the reason behind the cosmic expansion and DE. The role of DE with variable equation of state parameter (EoS) and skewness parameters, is also discussed along with physical and geometrical properties.

Computer simulation and high level virial theory of Saturn-ring or UFO colloids.

PubMed

Bates, Martin A; Dennison, Matthew; Masters, Andrew

2008-08-21

Monte Carlo simulations are used to map out the complete phase diagram of hard body UFO systems, in which the particles are composed of a concentric sphere and thin disk. The equation of state and phase behavior are determined for a range of relative sizes of the sphere and disk. We show that for relatively large disks, nematic and solid phases are observed in addition to the isotropic fluid. For small disks, two different solid phases exist. For intermediate sizes, only a disordered fluid phase is observed. The positional and orientational structure of the various phases are examined. We also compare the equations of state and the nematic-isotropic coexistence densities with those predicted by an extended Onsager theory using virial coefficients up to B(8).

Computer simulation and high level virial theory of Saturn-ring or UFO colloids

NASA Astrophysics Data System (ADS)

Bates, Martin A.; Dennison, Matthew; Masters, Andrew

2008-08-01

Monte Carlo simulations are used to map out the complete phase diagram of hard body UFO systems, in which the particles are composed of a concentric sphere and thin disk. The equation of state and phase behavior are determined for a range of relative sizes of the sphere and disk. We show that for relatively large disks, nematic and solid phases are observed in addition to the isotropic fluid. For small disks, two different solid phases exist. For intermediate sizes, only a disordered fluid phase is observed. The positional and orientational structure of the various phases are examined. We also compare the equations of state and the nematic-isotropic coexistence densities with those predicted by an extended Onsager theory using virial coefficients up to B8.

Particle dynamics and pattern formation in a rotating suspension of positively buoyant particles

NASA Astrophysics Data System (ADS)

Konidena, Sudarshan; Lee, Jonghoon; Reddy, K. Anki; Singh, Anugrah

2018-04-01

Numerical simulations of positively buoyant suspension in a horizontally rotating cylinder were performed to study the formation of radial and axial patterns. The order parameter for the low-frequency segregated phase and dispersed phase is similar to that predicted for the settling suspension by Lee and Ladd [J. Fluid Mech. 577, 183 (2007), 10.1017/S002211200700465X], which is the average angular velocity of the particles. The particle density profiles for axial bands in the buoyancy-dominated phase shows an amplitude equivalent to the diameter of the cylinder. Axial density profiles show sinusoidal behavior for the drag-dominant phase and oscillating sinusoidal behavior for the centrifugal-force-dominant phase. Results also indicate that the traveling bands are formed as a consequence of the inhomogeneous distribution of particles arising from a certain imbalance of drag, buoyancy, and centrifugal forces. In the centrifugal limit, particles move towards the center of the cylinder, aggregating to form a dense core of particles with its axis coinciding with that of the rotating cylinder, a behavior which is in contrast to the sedimenting particles. The particle distribution patterns obtained from the simulations are found to be in good agreement with the experiments of Kalyankar et al. [Phys. Fluids 20, 083301 (2008), 10.1063/1.2970156].

An investigation into the flow behavior of a single phase gas system and a two phase gas/liquid system in normal gravity with nonuniform heating from above

NASA Technical Reports Server (NTRS)

Disimile, Peter J.; Heist, Timothy J.

1990-01-01

The fluid behavior in normal gravity of a single phase gas system and a two phase gas/liquid system in an enclosed circular cylinder heated suddenly and nonuniformly from above was investigated. Flow visualization was used to obtain qualitative data on both systems. The use of thermochromatic liquid crystal particles as liquid phase flow tracers was evaluated as a possible means of simultaneously gathering both flow pattern and temperature gradient data for the two phase system. The results of the flow visualization experiments performed on both systems can be used to gain a better understanding of the behavior of such systems in a reduced gravity environment and aid in the verification of a numerical model of the system.

Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations

NASA Astrophysics Data System (ADS)

Jung, Jiyun; Lee, Jumin; Kim, Jun Soo

2015-03-01

We present a simulation study on the mechanisms of a phase separation in dilute fluids of Lennard-Jones (LJ) particles as a model of self-interacting molecules. Molecular dynamics (MD) and Brownian dynamics (BD) simulations of the LJ fluids are employed to model the condensation of a liquid droplet in the vapor phase and the mesoscopic aggregation in the solution phase, respectively. With emphasis on the cluster growth at late times well beyond the nucleation stage, we find that the growth mechanisms can be qualitatively different: cluster diffusion and coalescence in the MD simulations and Ostwald ripening in the BD simulations. We also show that the rates of the cluster growth have distinct scaling behaviors during cluster growth. This work suggests that in the solution phase the random Brownian nature of the solute dynamics may lead to the Ostwald ripening that is qualitatively different from the cluster coalescence in the vapor phase.

A mixed-penalty biphasic finite element formulation incorporating viscous fluids and material interfaces.

PubMed

Chan, B; Donzelli, P S; Spilker, R L

2000-06-01

The fluid viscosity term of the fluid phase constitutive equation and the interface boundary conditions between biphasic, solid and fluid domains have been incorporated into a mixed-penalty finite element formulation of the linear biphasic theory for hydrated soft tissue. The finite element code can now model a single-phase viscous incompressible fluid, or a single-phase elastic solid, as limiting cases of a biphasic material. Interface boundary conditions allow the solution of problems involving combinations of biphasic, fluid and solid regions. To incorporate these conditions, the volume-weighted mixture velocity is introduced as a degree of freedom at interface nodes so that the kinematic continuity conditions are satisfied by conventional finite element assembly techniques. Results comparing our numerical method with an independent, analytic solution for the problem of Couette flow over rigid and deformable porous biphasic layers show that the finite element code accurately predicts the viscous fluid flows and deformation in the porous biphasic region. Thus, the analysis can be used to model the interface between synovial fluid and articular cartilage in diarthrodial joints. This is an important step toward modeling and understanding the mechanisms of joint lubrication and another step toward fully modeling the in vivo behavior of a diarthrodial joint.

Computational and theoretical studies of globular proteins

NASA Astrophysics Data System (ADS)

Pagan, Daniel L.

Protein crystallization is often achieved in experiment through a trial and error approach. To date, there exists a dearth of theoretical understanding of the initial conditions necessary to promote crystallization. While a better understanding of crystallization will help to create good crystals suitable for structure analysis, it will also allow us to prevent the onset of certain diseases. The core of this thesis is to model and, ultimately, understand the phase behavior of protein particles in solution. Toward this goal, we calculate the fluid-fluid coexistence curve in the vicinity of the metastable critical point of the modified Lennard-Jones potential, where it has been shown that nucleation is increased by many orders of magnitude. We use finite-size scaling techniques and grand canonical Monte Carlo simulation methods. This has allowed us to pinpoint the critical point and subcritical region with high accuracy in spite of the critical fluctuations that hinder sampling using other Monte Carlo techniques. We also attempt to model the phase behavior of the gamma-crystallins, mutations of which have been linked to genetic cataracts. The complete phase behavior of the square well potential at the ranges of attraction lambda = 1.15 and lambda = 1.25 is calculated and compared with that of the gammaII-crystallin. The role of solvent is also important in the crystallization process and affects the phase behavior of proteins in solution. We study a model that accounts for the contribution of the solvent free-energy to the free-energy of globular proteins. This model allows us to model phase behavior that includes solvent.

Numerical simulations of stick-slip in fluid saturated granular fault gouge

NASA Astrophysics Data System (ADS)

Dorostkar, O.; Johnson, P. A.; Guyer, R. A.; Marone, C.; Carmeliet, J.

2016-12-01

Fluids play a key role in determining the frictional strength and stability of faults. For example, fluid flow and fluid-solid interaction in fault gouge can trigger seismicity, alter earthquake nucleation properties and cause fault zone weakening. We present results of 3D numerical simulations of stick-slip behavior in dry and saturated granular fault gouge. In the saturated case, the gouge is fully saturated and drainage is possible through the boundaries. We model the solid phase (particles) with the discrete element method (DEM) while the fluid is described by the Navier-Stokes equations and solved by computational fluid dynamics (CFD). In our model, granular gouge is sheared between two rough plates under boundary conditions of constant normal stress and constant shearing velocity at the layer boundaries. A phase-space study including shearing velocity and normal stress is taken to identify the conditions for stick-slip regime. We analyzed slip events for dry and saturated cases to determine shear stress drop, released kinetic energy and compaction. The presence of fluid tends to cause larger slip events. We observe a close correlation between the kinetic energy of the particles and of the fluid. In short, during slip, fluid flow induced by the failure and compaction of the granular system, mobilizes the particles, which increases their kinetic energy, leading to greater slip. We further observe that the solid-fluid interaction forces are equal or larger than the solid-solid interaction forces during the slip event, indicating the important influence of the fluid on the granular system. Our simulations can explain the behaviors observed in experimental studies and we are working to apply our results to tectonic faults.

Low-temperature phase behavior of fatty acid methyl esters by differential scanning calorimetry (DSC)

USDA-ARS?s Scientific Manuscript database

Fatty acid methyl ester (FAME) mixtures have many uses including biodiesel, lubricants, metal-working fluids, surfactants, polymers, coatings, green solvents and phase-change materials. The physical properties of a FAME mixture depends on the fatty acid concentration (FAC) profile. Some products hav...

Insertion and self-diffusion of a monotopic protein, the Aquifex aeolicus sulfide quinone reductase, in supported lipid bilayers.

PubMed

Harb, Frédéric; Prunetti, Laurence; Giudici-Orticoni, Marie-Thérèse; Guiral, Marianne; Tinland, Bernard

2015-10-01

Monotopic proteins constitute a class of membrane proteins that bind tightly to cell membranes, but do not span them. We present a FRAPP (Fluorescence Recovery After Patterned Photobleaching) study of the dynamics of a bacterial monotopic protein, SQR (sulfide quinone oxidoreductase) from the thermophilic bacteria Aquifex aeolicus, inserted into two different types of lipid bilayers (EggPC: L-α-phosphatidylcholine (Egg, Chicken) and DMPC: 1,2-dimyristoyl-sn-glycero-3-phosphocholine) supported on two different types of support (mica or glass). It sheds light on the behavior of a monotopic protein inside the bilayer. The insertion of SQR is more efficient when the bilayer is in the fluid phase than in the gel phase. We observed diffusion of the protein, with no immobile fraction, and deduced from the diffusion coefficient measurements that the resulting inserted object is the same whatever the incubation conditions, i.e. homogeneous in terms of oligomerization state. As expected, the diffusion coefficient of the SQR is smaller in the gel phase than in the fluid phase. In the supported lipid bilayer, the diffusion coefficient of the SQR is smaller than the diffusion coefficient of phospholipids in both gel and fluid phase. SQR shows a diffusion behavior different from the transmembrane protein α-hemolysin, and consistent with its monotopic character. Preliminary experiments in the presence of the substrate of SQR, DecylUbiquinone, an analogue of quinone, component of transmembrane electrons transport systems of eukaryotic and prokaryotic organisms, have been carried out. Finally, we studied the behavior of SQR, in terms of insertion and diffusion, in bilayers formed with lipids from Aquifex aeolicus. All the conclusions that we have found in the biomimetic systems applied to the biological system.

Multiphase flow and transport in porous media

NASA Astrophysics Data System (ADS)

Parker, J. C.

1989-08-01

Multiphase flow and transport of compositionally complex fluids in geologic media is of importance in a number of applied problems which have major social and economic effects. In petroleum reservoir engineering, efficient recovery of energy reserves is the principal goal. Unfortunately, some of these hydrocarbons and other organic chemicals often find their way unwanted into the soils and groundwater supplies. Removal in the latter case is predicated on ensuring the public health and safety. In this paper, principles of modeling fluid flow in systems containing up to three fluid phases (namely, water, air, and organic liquid) are described. Solution of the governing equations for multiphase flow requires knowledge of functional relationships between fluid pressures, saturations, and permeabilities which may be formulated on the basis of conceptual models of fluid-porous media interactions. Mechanisms of transport in multicomponent multiphase systems in which species may partition between phases are also described, and the governing equations are presented for the case in which local phase equilibrium may be assumed. A number of hypothetical numerical problems are presented to illustrate the physical behavior of systems in which multiphase flow and transport arise.

Numerical investigation of nonlinear fluid-structure interaction dynamic behaviors under a general Immersed Boundary-Lattice Boltzmann-Finite Element method

NASA Astrophysics Data System (ADS)

Gong, Chun-Lin; Fang, Zhe; Chen, Gang

A numerical approach based on the immersed boundary (IB), lattice Boltzmann and nonlinear finite element method (FEM) is proposed to simulate hydrodynamic interactions of very flexible objects. In the present simulation framework, the motion of fluid is obtained by solving the discrete lattice Boltzmann equations on Eulerian grid, the behaviors of flexible objects are calculated through nonlinear dynamic finite element method, and the interactive forces between them are implicitly obtained using velocity correction IB method which satisfies the no-slip conditions well at the boundary points. The efficiency and accuracy of the proposed Immersed Boundary-Lattice Boltzmann-Finite Element method is first validated by a fluid-structure interaction (F-SI) benchmark case, in which a flexible filament flaps behind a cylinder in channel flow, then the nonlinear vibration mechanism of the cylinder-filament system is investigated by altering the Reynolds number of flow and the material properties of filament. The interactions between two tandem and side-by-side identical objects in a uniform flow are also investigated, and the in-phase and out-of-phase flapping behaviors are captured by the proposed method.

Two-dimensional lattice-fluid model with waterlike anomalies.

PubMed

Buzano, C; De Stefanis, E; Pelizzola, A; Pretti, M

2004-06-01

We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the "Mercedes Benz" type, i.e., they possess a D3 (equilateral triangle) symmetry, with three bonding arms. Bond formation depends both on orientation and local density. We work out phase diagrams, response functions, and stability limits for the liquid phase, making use of a generalized first order approximation on a triangle cluster, whose accuracy is verified, in some cases, by Monte Carlo simulations. The phase diagram displays one ordered (solid) phase which is less dense than the liquid one. At fixed pressure the liquid phase response functions show the typical anomalous behavior observed in liquid water, while, in the supercooled region, a reentrant spinodal is observed.

Hydrodynamic interaction of two deformable drops in confined shear flow.

PubMed

Chen, Yongping; Wang, Chengyao

2014-09-01

We investigate hydrodynamic interaction between two neutrally buoyant circular drops in a confined shear flow based on a computational fluid dynamics simulation using the volume-of-fluid method. The rheological behaviors of interactive drops and the flow regimes are explored with a focus on elucidation of underlying physical mechanisms. We find that two types of drop behaviors during interaction occur, including passing-over motion and reversing motion, which are governed by the competition between the drag of passing flow and the entrainment of reversing flow in matrix fluid. With the increasing confinement, the drop behavior transits from the passing-over motion to reversing motion, because the entrainment of the reversing-flow matrix fluid turns to play the dominant role. The drag of the ambient passing flow is increased by enlarging the initial lateral separation due to the departure of the drop from the reversing flow in matrix fluid, resulting in the emergence of passing-over motion. In particular, a corresponding phase diagram is plotted to quantitatively illustrate the dependence of drop morphologies during interaction on confinement and initial lateral separation.

Ultraviolet light-responsive photorheological fluids: as a new class of smart fluids

NASA Astrophysics Data System (ADS)

Cho, Min-Young; Kim, Ji-Sik; Choi, Hyoung Jin; Choi, Seung-Bok; Kim, Gi-Woo

2017-05-01

We present a comprehensive introduction to the photorheological (PR) fluids whose rheological behavior can be changed by ultraviolet (UV) light with a wavelength of 365 nm. When the PR fluid was exposed to UV light, the viscosity of the fluid decreased, while the viscosity recovered to its initial value when UV light was turned off, indicating that the viscosity of these types of fluids can be reversible and tunable by UV light. Contrary to conventional smart fluids, such as electrorheological and magnetorheological fluids, PR fluid does not suffer from a phase splitting problem because it exists in a single-phase solution. Additionally, the PR fluid does not require any contact component, such as electrodes, and electric wires that are essential components for conventional smart fluids. In this work, the PR fluids were synthesized by doping lecithin/sodium deoxycholate reverse micelles with a photo-chromic spiropyran compound. It is demonstrated that the viscosity changes of PR fluids can be induced by UV light, and their rheological properties are examined in detail. In addition, an example of tailoring rheological properties using photoluminescence was introduced for improved response time. One of the potential applications, such as microfluidic flow control using the PR fluids, is also briefly presented.

The fluid property dependency on micro-fluidic characteristics in the deposition process for microfabrication.

PubMed

Chau, S W; Hsu, K L; Chen, S C; Liou, T M; Shih, K C

2004-07-30

The droplet impingement into a cavity at micrometer-scale is one of important fluidic issues for microfabrications, e.g. the inkjet deposition process in the PLED display manufacturing. The related micro-fluidic behaviors in the deposition process should be carefully treated to ensure the desired quality of microfabrication. The droplets generally dispensing from an inkjet head, which contains an array of nozzles, have a volume in several picoliters, while each nozzle responds very quickly and jets the droplets into cavities on substrates with micrometer size. The nature of droplet impingement depends on the fluid properties, the initial state of droplet, the impact parameters and the surface characteristics. The commonly chosen non-dimensional numbers to describe this process are the Weber number, the Reynolds number, the Ohnesorge number, and the Bond number. This paper discusses the influences of fluid properties of a Newtonian fluid, such as surface tension and fluid viscosity, on micro-fluidic characteristics for a certain jetting speed in the deposition process via a numerical approach, which indicates the impingement process consists of four different phases. In the first phase, the droplet stretching outwards rapidly, where inertia force is dominated. In the second phase, the recoiling of droplet is observed, where surface tension becomes the most important force. In the third phase, the gravitational force pulls the droplet surface towards cavity walls. The fourth phase begins when the droplet surface touches cavity walls and ends when the droplet obtains a stable shape. If the fluid viscosity is relatively small, the droplet surface touches cavity walls in the second phase. A stable fluid layer would not form if the viscosity is relatively small.

A Physical Model for Three-Phase Compaction in Silicic Magma Reservoirs

NASA Astrophysics Data System (ADS)

Huber, Christian; Parmigiani, Andrea

2018-04-01

We develop a model for phase separation in magma reservoirs containing a mixture of silicate melt, crystals, and fluids (exsolved volatiles). The interplay between the three phases controls the dynamics of phase separation and consequently the chemical and physical evolution of magma reservoirs. The model we propose is based on the two-phase damage theory approach of Bercovici et al. (2001, https://doi.org/10.1029/2000JB900430) and Bercovici and Ricard (2003, https://doi.org/10.1046/j.1365-246X.2003.01854.x) because it offers the leverage of considering interface (in the macroscopic limit) between phases that can deform depending on the mechanical work and phase changes taking place locally in the magma. Damage models also offer the advantage that pressure is defined uniquely to each phase and does not need to be equal among phases, which will enable us to consider, in future studies, the large capillary pressure at which fluids are mobilized in mature, crystal-rich, magma bodies. In this first analysis of three-phase compaction, we solve the three-phase compaction equations numerically for a simple 1-D problem where we focus on the effect of fluids on the efficiency of melt-crystal separation considering the competition between viscous and buoyancy stresses only. We contrast three sets of simulations to explore the behavior of three-phase compaction, a melt-crystal reference compaction scenario (two-phase compaction), a three-phase scenario without phase changes, and finally a three-phase scenario with a parameterized second boiling (crystallization-induced exsolution). The simulations show a dramatic difference between two-phase (melt crystals) and three-phase (melt-crystals-exsolved volatiles) compaction-driven phase separation. We find that the presence of a lighter, significantly less viscous fluid hinders melt-crystal separation.

Small angle x ray scattering studies of reverse micelles in supercritical fluids

NASA Astrophysics Data System (ADS)

Pfund, D. M.; Fulton, J. L.

1994-10-01

The nature of aggregates formed in a supercritical fluid determines its solvent power and selectivity. Small angle X ray scattering (SAXS) is a powerful tool for studying the properties of aggregates with sizes in the 10(angstrom) to 200(angstrom) range. It is also useful in studying those interparticle interactions which operate over a similar distance. The authors have used SAXS to examine the aggregates formed in pure fluids, in mixtures and in fluid/surfactant/water systems. The scattered intensity as a function of angle depends on the geometry, polydispersity, X ray contrast, and interaction strength of the particles as well as on the phase behavior of the system. In this paper the authors present the results of modeling the X-ray scattering from AOT/water reverse micelles in supercritical propane and in propane/carbon dioxide mixtures. They examine the effect of dilution with CO2 anti-solvent on the phase behavior of the system and on the strength of intermicellar attractions. A better understanding of these systems must be obtained before the applications of supercritical reverse micelle systems to extractions, reactions, and enhanced oil recovery can be fully developed.

Microgravity Fluid Separation Physics: Experimental and Analytical Results

NASA Technical Reports Server (NTRS)

Shoemaker, J. Michael; Schrage, Dean S.

1997-01-01

Effective, low power, two-phase separation systems are vital for the cost-effective study and utilization of two-phase flow systems and flow physics of two-phase flows. The study of microgravity flows have the potential to reveal significant insight into the controlling mechanisms for the behavior of flows in both normal and reduced gravity environments. The microgravity environment results in a reduction in gravity induced buoyancy forces acting on the discrete phases. Thus, surface tension, viscous, and inertial forces exert an increased influence on the behavior of the flow as demonstrated by the axisymmetric flow patterns. Several space technology and operations groups have studied the flow behavior in reduced gravity since gas-liquid flows are encountered in several systems such as cabin humidity control, wastewater treatment, thermal management, and Rankine power systems.

Phase field modeling of crack propagations in fluid-saturated porous media with anisotropic surface energy

NASA Astrophysics Data System (ADS)

Na, S.; Sun, W.; Yoon, H.; Choo, J.

2016-12-01

Directional mechanical properties of layered geomaterials such as shale are important on evaluating the onset and growth of fracture for engineering applications such as hydraulic fracturing, geologic carbon storage, and geothermal recovery. In this study, a continuum phase field modeling is conducted to demonstrate the initiation and pattern of cracks in fluid-saturated porous media. The discontinuity of sharp cracks is formulated using diffusive crack phase field modeling and the anisotropic surface energy is incorporated to account for the directional fracture toughness. In particular, the orientation of bedding in geomaterials with respect to the loading direction is represented by the directional critical energy release rate. Interactions between solid skeleton and fluid are also included to analyze the mechanical behavior of fluid-saturated geologic materials through the coupled hydro-mechanical model. Based on the linear elastic phase field modeling, we also addressed how the plasticity in crack phase field influences the crack patterns by adopting the elasto-plastic model with Drucker-Prager yield criterion. Numerical examples exhibit the features of anisotropic surface energy, the interactions between solid and fluid and the effects of plasticity on crack propagations.Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Advanced Supercritical Carbon Dioxide Brayton Cycle Development

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, Mark; Sienicki, James; Moisseytsev, Anton

2015-10-21

Fluids operating in the supercritical state have promising characteristics for future high efficiency power cycles. In order to develop power cycles using supercritical fluids, it is necessary to understand the flow characteristics of fluids under both supercritical and two-phase conditions. In this study, a Computational Fluid Dynamic (CFD) methodology was developed for supercritical fluids flowing through complex geometries. A real fluid property module was implemented to provide properties for different supercritical fluids. However, in each simulation case, there is only one species of fluid. As a result, the fluid property module provides properties for either supercritical CO 2 (S-CO 2)more » or supercritical water (SCW). The Homogeneous Equilibrium Model (HEM) was employed to model the two-phase flow. HEM assumes two phases have same velocity, pressure, and temperature, making it only applicable for the dilute dispersed two-phase flow situation. Three example geometries, including orifices, labyrinth seals, and valves, were used to validate this methodology with experimental data. For the first geometry, S-CO 2 and SCW flowing through orifices were simulated and compared with experimental data. The maximum difference between the mass flow rate predictions and experimental measurements is less than 5%. This is a significant improvement as previous works can only guarantee 10% error. In this research, several efforts were made to help this improvement. First, an accurate real fluid module was used to provide properties. Second, the upstream condition was determined by pressure and density, which determines supercritical states more precise than using pressure and temperature. For the second geometry, the flow through labyrinth seals was studied. After a successful validation, parametric studies were performed to study geometric effects on the leakage rate. Based on these parametric studies, an optimum design strategy for the see-through labyrinth seals was proposed. A stepped labyrinth seal, which mimics the behavior of the labyrinth seal used in the Sandia National Laboratory (SNL) S-CO 2 Brayton cycle, was also tested in the experiment along with simulations performed. The rest of this study demonstrates the difference of valves' behavior under supercritical fluid and normal fluid conditions. A small-scale valve was tested in the experiment facility using S-CO 2. Different percentages of opening valves were tested, and the measured mass flow rate agreed with simulation predictions. Two transients from a real S-CO 2 Brayton cycle design provided the data for valve selection. The selected valve was studied using numerical simulation, as experimental data is not available.« less

Integral equation theory study on the phase separation in star polymer nanocomposite melts.

PubMed

Zhao, Lei; Li, Yi-Gui; Zhong, Chongli

2007-10-21

The polymer reference interaction site model theory is used to investigate phase separation in star polymer nanocomposite melts. Two kinds of spinodal curves were obtained: classic fluid phase boundary for relatively low nanoparticle-monomer attraction strength and network phase boundary for relatively high nanoparticle-monomer attraction strength. The network phase boundaries are much more sensitive with nanoparticle-monomer attraction strength than the fluid phase boundaries. The interference among the arm number, arm length, and nanoparticle-monomer attraction strength was systematically investigated. When the arm lengths are short, the network phase boundary shows a marked shift toward less miscibility with increasing arm number. When the arm lengths are long enough, the network phase boundaries show opposite trends. There exists a crossover arm number value for star polymer nanocomposite melts, below which the network phase separation is consistent with that of chain polymer nanocomposite melts. However, the network phase separation shows qualitatively different behaviors when the arm number is larger than this value.

Validation of model predictions of pore-scale fluid distributions during two-phase flow

NASA Astrophysics Data System (ADS)

Bultreys, Tom; Lin, Qingyang; Gao, Ying; Raeini, Ali Q.; AlRatrout, Ahmed; Bijeljic, Branko; Blunt, Martin J.

2018-05-01

Pore-scale two-phase flow modeling is an important technology to study a rock's relative permeability behavior. To investigate if these models are predictive, the calculated pore-scale fluid distributions which determine the relative permeability need to be validated. In this work, we introduce a methodology to quantitatively compare models to experimental fluid distributions in flow experiments visualized with microcomputed tomography. First, we analyzed five repeated drainage-imbibition experiments on a single sample. In these experiments, the exact fluid distributions were not fully repeatable on a pore-by-pore basis, while the global properties of the fluid distribution were. Then two fractional flow experiments were used to validate a quasistatic pore network model. The model correctly predicted the fluid present in more than 75% of pores and throats in drainage and imbibition. To quantify what this means for the relevant global properties of the fluid distribution, we compare the main flow paths and the connectivity across the different pore sizes in the modeled and experimental fluid distributions. These essential topology characteristics matched well for drainage simulations, but not for imbibition. This suggests that the pore-filling rules in the network model we used need to be improved to make reliable predictions of imbibition. The presented analysis illustrates the potential of our methodology to systematically and robustly test two-phase flow models to aid in model development and calibration.

Investigation of representing hysteresis in macroscopic models of two-phase flow in porous media using intermediate scale experimental data

NASA Astrophysics Data System (ADS)

Cihan, Abdullah; Birkholzer, Jens; Trevisan, Luca; Gonzalez-Nicolas, Ana; Illangasekare, Tissa

2017-01-01

Incorporating hysteresis into models is important to accurately capture the two phase flow behavior when porous media systems undergo cycles of drainage and imbibition such as in the cases of injection and post-injection redistribution of CO2 during geological CO2 storage (GCS). In the traditional model of two-phase flow, existing constitutive models that parameterize the hysteresis associated with these processes are generally based on the empirical relationships. This manuscript presents development and testing of mathematical hysteretic capillary pressure—saturation—relative permeability models with the objective of more accurately representing the redistribution of the fluids after injection. The constitutive models are developed by relating macroscopic variables to basic physics of two-phase capillary displacements at pore-scale and void space distribution properties. The modeling approach with the developed constitutive models with and without hysteresis as input is tested against some intermediate-scale flow cell experiments to test the ability of the models to represent movement and capillary trapping of immiscible fluids under macroscopically homogeneous and heterogeneous conditions. The hysteretic two-phase flow model predicted the overall plume migration and distribution during and post injection reasonably well and represented the postinjection behavior of the plume more accurately than the nonhysteretic models. Based on the results in this study, neglecting hysteresis in the constitutive models of the traditional two-phase flow theory can seriously overpredict or underpredict the injected fluid distribution during post-injection under both homogeneous and heterogeneous conditions, depending on the selected value of the residual saturation in the nonhysteretic models.

Thermal non-equilibrium in porous medium adjacent to vertical plate: ANN approach

NASA Astrophysics Data System (ADS)

Ahmed, N. J. Salman; Ahamed, K. S. Nazim; Al-Rashed, Abdullah A. A. A.; Kamangar, Sarfaraz; Athani, Abdulgaphur

2018-05-01

Thermal non-equilibrium in porous medium is a condition that refers to temperature discrepancy in solid matrix and fluid of porous medium. This type of flow is complex flow requiring complex set of partial differential equations that govern the flow behavior. The current work is undertaken to predict the thermal non-equilibrium behavior of porous medium adjacent to vertical plate using artificial neural network. A set of neurons in 3 layers are trained to predict the heat transfer characteristics. It is found that the thermal non-equilibrium heat transfer behavior in terms of Nusselt number of fluid as well as solid phase can be predicted accurately by using well-trained neural network.

Low-gravity fluid flows

NASA Technical Reports Server (NTRS)

Ostrach, S.

1982-01-01

The behavior of fluids in micro-gravity conditions is examined, with particular regard to applications in the growth of single crystals. The effects of gravity on fluid behavior are reviewed, and the advent of Shuttle flights are noted to offer extended time for experimentation and processing in a null-gravity environment, with accelerations resulting solely from maneuvering rockets. Buoyancy driven flows are considered for the cases stable-, unstable-, and mixed-mode convection. Further discussion is presented on g-jitter, surface-tension gradient, thermoacoustic, and phase-change convection. All the flows are present in both gravity and null gravity conditions, although the effects of buoyancy and g-jitter convection usually overshadow the other effects while in a gravity field. Further work is recommended on critical-state and sedimentation processes in microgravity conditions.

Two-dimensional lattice-fluid model with waterlike anomalies

NASA Astrophysics Data System (ADS)

Buzano, C.; de Stefanis, E.; Pelizzola, A.; Pretti, M.

2004-06-01

We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the “Mercedes Benz” type, i.e., they possess a D3 (equilateral triangle) symmetry, with three bonding arms. Bond formation depends both on orientation and local density. We work out phase diagrams, response functions, and stability limits for the liquid phase, making use of a generalized first order approximation on a triangle cluster, whose accuracy is verified, in some cases, by Monte Carlo simulations. The phase diagram displays one ordered (solid) phase which is less dense than the liquid one. At fixed pressure the liquid phase response functions show the typical anomalous behavior observed in liquid water, while, in the supercooled region, a reentrant spinodal is observed.

Fluid dynamic and thermodynamic analysis of a model pertaining to cryogenic fluid management in low gravity environments for a system with dynamically induced settling

NASA Technical Reports Server (NTRS)

Rios, J.

1982-01-01

The settling behavior of the liquid and gaseous phases of a fluid in a propellant and in a zero-g environment, when such settling is induced through the use of a dynamic device, in this particular case, a helical screw was studied. Particular emphasis was given to: (1) the description of a fluid mechanics model which seems applicable to the system under consideration, (2) a First Law of Thermodynamics analysis of the system, and (3) a discussion of applicable scaling rules.

Poly(butylene terephthalate) based novel achiral stationary phase investigated under supercritical fluid chromatography conditions.

PubMed

Nagai, Kanji; Shibata, Tohru; Shinkura, Satoshi; Ohnishi, Atsushi

2018-05-11

Poly(butylene terephthalate) based novel stationary phase (SP), composed of planar aromatic phenyl group together with ester group monomer units, was designed for supercritical fluid chromatography (SFC) use. As expected from its structure, this phase shows planarity recognition of isomeric aromatics and closely similar compounds. Interestingly, for most analytes, the retention behavior of this SP is significantly distinct from that of the 2-ethylpyridine based SPs which is among the most well-known SFC dedicated phases. Although the poly(butylene terephthalate) is coated on silica gel, the performance of the column did not change by using extended range modifiers such as THF, dichloromethane or ethyl acetate and column robustness was confirmed by cycle durability testing. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

Thermodynamics aspects of noise-induced phase synchronization

NASA Astrophysics Data System (ADS)

Pinto, Pedro D.; Oliveira, Fernando A.; Penna, André L. A.

2016-05-01

In this article, we present an approach for the thermodynamics of phase oscillators induced by an internal multiplicative noise. We analytically derive the free energy, entropy, internal energy, and specific heat. In this framework, the formulation of the first law of thermodynamics requires the definition of a synchronization field acting on the phase oscillators. By introducing the synchronization field, we have consistently obtained the susceptibility and analyzed its behavior. This allows us to characterize distinct phases in the system, which we have denoted as synchronized and parasynchronized phases, in analogy with magnetism. The system also shows a rich complex behavior, exhibiting ideal gas characteristics for low temperatures and susceptibility anomalies that are similar to those present in complex fluids such as water.

Thermodynamics aspects of noise-induced phase synchronization.

PubMed

Pinto, Pedro D; Oliveira, Fernando A; Penna, André L A

2016-05-01

In this article, we present an approach for the thermodynamics of phase oscillators induced by an internal multiplicative noise. We analytically derive the free energy, entropy, internal energy, and specific heat. In this framework, the formulation of the first law of thermodynamics requires the definition of a synchronization field acting on the phase oscillators. By introducing the synchronization field, we have consistently obtained the susceptibility and analyzed its behavior. This allows us to characterize distinct phases in the system, which we have denoted as synchronized and parasynchronized phases, in analogy with magnetism. The system also shows a rich complex behavior, exhibiting ideal gas characteristics for low temperatures and susceptibility anomalies that are similar to those present in complex fluids such as water.

Transfer Behavior of the Weakly Acidic BCS Class II Drug Valsartan from the Stomach to the Small Intestine During Fasted and Fed States.

PubMed

Hamed, Rania; Alnadi, Sabreen Hasan

2018-05-07

The objective of this study was to investigate the transfer behavior of the weakly acidic BCS class II drug valsartan from the stomach to the small intestine during fasted and fed states. An in vitro transfer model previously introduced by Kostewicz et al. (J Pharm Pharmacol 56(1):43-51, 2004) based on a syringe pump and a USP paddle apparatus was used to determine the concentration profiles of valsartan in the small intestine. Donor phases of simulated gastric fluid during fasted (FaSSGF) and fed (FeSSGF) states were used to predisperse Diovan® tablets (160 mg valsartan). The initial concentrations of valsartan in FaSSGF and FeSSGF were 6.2 and 91.8%, respectively. Valsartan dispersions were then transferred to acceptor phases that simulate intestinal fluid and cover the physiological properties (pH, buffer capacity, and ionic strength) of the gastrointestinal fluid at a flow rate of 2 mL/min. The pH measurements were reported at time intervals corresponded to those of the transfer experiments to investigate the effect of percent dissolved of valsartan in the donor phase on lowering the pH of the acceptor phases. The f2 similarity test was used to compare the concentration profiles in the acceptor phases. In fasted state, the concentration of valsartan in the acceptor phases ranged between 33.1 and 89.4% after 240 min. Whereas in fed state, valsartan was fully dissolved in all acceptor phases within a range of 94.5-104.9% after 240 min. Therefore, the transfer model provides a useful screen for the concentrations of valsartan in the small intestine during fasted and fed states.

A complete two-phase model of a porous cathode of a PEM fuel cell

NASA Astrophysics Data System (ADS)

Hwang, J. J.

This paper has developed a complete two-phase model of a proton exchange membrane (PEM) fuel cell by considering fluid flow, heat transfer and current simultaneously. In fluid flow, two momentum equations governing separately the gaseous-mixture velocity (u g) and the liquid-water velocity (u w) illustrate the behaviors of the two-phase flow in a porous electrode. Correlations for the capillary pressure and the saturation level connect the above two-fluid transports. In heat transfer, a local thermal non-equilibrium (LTNE) model accounting for intrinsic heat transfer between the reactant fluids and the solid matrices depicts the interactions between the reactant-fluid temperature (T f) and the solid-matrix temperature (T s). The irreversibility heating due to electrochemical reactions, Joule heating arising from Ohmic resistance, and latent heat of water condensation/evaporation are considered in the present non-isothermal model. In current, Ohm's law is applied to yield the conservations in ionic current (i m) and electronic current (i s) in the catalyst layer. The Butler-Volmer correlation describes the relation of the potential difference (overpotential) and the transfer current between the electrolyte (such as Nafion™) and the catalyst (such as Pt/C).

Prediction of gravity-driven fingering in porous media

NASA Astrophysics Data System (ADS)

Beljadid, Abdelaziz; Cueto-Felgueroso, Luis; Juanes, Ruben

2017-11-01

Gravity-driven displacement of one fluid by another in porous media is often subject to a hydrodynamic instability, whereby fluid invasion takes the form of preferential flow paths-examples include secondary oil migration in reservoir rocks, and infiltration of rainfall water in dry soil. Here, we develop a continuum model of gravity-driven two-phase flow in porous media within the phase-field framework (Cueto-Felgueroso and Juanes, 2008). We employ pore-scale physics arguments to design the free energy of the system, which notably includes a nonlinear formulation of the high-order (square-gradient) term based on equilibrium considerations in the direction orthogonal to gravity. This nonlocal term plays the role of a macroscopic surface tension, which exhibits a strong link with capillary pressure. Our theoretical analysis shows that the proposed model enforces that fluid saturations are bounded between 0 and 1 by construction, therefore overcoming a serious limitation of previous models. Our numerical simulations show that the proposed model also resolves the pinning behavior at the base of the infiltration front, and the asymmetric behavior of the fingers at material interfaces observed experimentally.

Solid-like features in dense vapors near the fluid critical point

NASA Astrophysics Data System (ADS)

Ruppeiner, George; Dyjack, Nathan; McAloon, Abigail; Stoops, Jerry

2017-06-01

The phase diagram (pressure versus temperature) of the pure fluid is typically envisioned as being featureless apart from the presence of the liquid-vapor coexistence curve terminating at the critical point. However, a number of recent authors have proposed that this simple picture misses important features, such as the Widom line, the Fisher-Widom line, and the Frenkel line. In our paper, we discuss another way of augmenting the pure fluid phase diagram, lines of zero thermodynamic curvature R = 0 separating regimes of fluid solid-like behavior (R > 0) from gas-like or liquid-like behavior (R < 0). We systematically evaluate R for the 121 pure fluids in the NIST/REFPROP (version 9.1) fluid database near the saturated vapor line from the triple point to the critical point. Our specific goal was to identify regions of positive R abutting the saturated vapor line ("feature D"). We found the following: (i) 97/121 of the NIST/REFPROP fluids have feature D. (ii) The presence and character of feature D correlates with molecular complexity, taken to be the number of atoms Q per molecule. (iii) The solid-like properties of feature D might be attributable to a mesoscopic model based on correlations among coordinated spinning molecules, a model that might be testable with computer simulations. (iv) There are a number of correlations between thermodynamic quantities, including the acentric factor ω , but we found little explicit correlation between ω and the shape of a molecule. (v) Feature D seriously constrains the size of the asymptotic fluid critical point regime, possibly resolving a long-standing mystery about why these are so small. (vi) Feature D correlates roughly with regimes of anomalous sound propagation.

Role of length polydispersity in the phase behavior of freely rotating hard-rectangle fluids

NASA Astrophysics Data System (ADS)

Díaz-De Armas, Ariel; Martínez-Ratón, Yuri

2017-05-01

We use the density-functional formalism, in particular the scaled-particle theory, applied to a length-polydisperse hard-rectangle fluid to study its phase behavior as a function of the mean particle aspect ratio κ0 and polydispersity Δ0. The numerical solutions of the coexistence equations are calculated by transforming the original problem with infinite degrees of freedoms to a finite set of equations for the amplitudes of the Fourier expansion of the moments of the density profiles. We divide the study into two parts. The first one is devoted to the calculation of the phase diagrams in the packing fraction η0-κ0 plane for a fixed Δ0 and selecting parent distribution functions with exponential (the Schulz distribution) or Gaussian decays. In the second part we study the phase behavior in the η0-Δ0 plane for fixed κ0 while Δ0 is changed. We characterize in detail the orientational ordering of particles and the fractionation of different species between the coexisting phases. Also we study the character (second vs first order) of the isotropic-nematic phase transition as a function of polydispersity. We particularly focus on the stability of the tetratic phase as a function of κ0 and Δ0. The isotropic-nematic transition becomes strongly of first order when polydispersity is increased: The coexistence gap widens and the location of the tricritical point moves to higher values of κ0 while the tetratic phase is slightly destabilized with respect to the nematic one. The results obtained here can be tested in experiments on shaken monolayers of granular rods.

Modeling of viscoelastic properties of nonpermeable porous rocks saturated with highly viscous fluid at seismic frequencies at the core scale

NASA Astrophysics Data System (ADS)

Wang, Zizhen; Schmitt, Douglas R.; Wang, Ruihe

2017-08-01

A core scale modeling method for viscoelastic properties of rocks saturated with viscous fluid at low frequencies is developed based on the stress-strain method. The elastic moduli dispersion of viscous fluid is described by the Maxwell's spring-dash pot model. Based on this modeling method, we numerically test the effects of frequency, fluid viscosity, porosity, pore size, and pore aspect ratio on the storage moduli and the stress-strain phase lag of saturated rocks. And we also compared the modeling results to the Hashin-Shtrikman bounds and the coherent potential approximation (CPA). The dynamic moduli calculated from the modeling are lower than the predictions of CPA, and both of these fall between the Hashin-Shtrikman bounds. The modeling results indicate that the frequency and the fluid viscosity have similar effects on the dynamic moduli dispersion of fully saturated rocks. We observed the Debye peak in the phase lag variation with the change of frequency and viscosity. The pore structure parameters, such as porosity, pore size, and aspect ratio affect the rock frame stiffness and result in different viscoelastic behaviors of the saturated rocks. The stress-strain phase lags are larger with smaller stiffness contrasts between the rock frame and the pore fluid. The viscoelastic properties of saturated rocks are more sensitive to aspect ratio compared to other pore structure parameters. The results suggest that significant seismic dispersion (at about 50-200 Hz) might be expected for both compressional and shear waves passing through rocks saturated with highly viscous fluids.