A Gas-Kinetic Method for Hyperbolic-Elliptic Equations and Its Application in Two-Phase Fluid Flow

NASA Technical Reports Server (NTRS)

Xu, Kun

1999-01-01

A gas-kinetic method for the hyperbolic-elliptic equations is presented in this paper. In the mixed type system, the co-existence and the phase transition between liquid and gas are described by the van der Waals-type equation of state (EOS). Due to the unstable mechanism for a fluid in the elliptic region, interface between the liquid and gas can be kept sharp through the condensation and evaporation process to remove the "averaged" numerical fluid away from the elliptic region, and the interface thickness depends on the numerical diffusion and stiffness of the phase change. A few examples are presented in this paper for both phase transition and multifluid interface problems.

Applications of the Peng-Robinson Equation of State Using MATLAB[R

ERIC Educational Resources Information Center

Nasri, Zakia; Binous, Housam

2009-01-01

A single equation of state (EOS) such as the Peng-Robinson (PR) EOS can accurately describe both the liquid and vapor phase. We present several applications of this equation of state, including estimation of pure component properties and computation of the vapor-liquid equilibrium (VLE) diagram for binary mixtures. We perform high-pressure…

Vapor-liquid phase separator studies

NASA Technical Reports Server (NTRS)

Yuan, S. W. K.; Lee, J. M.; Kim, Y. I.; Hepler, W. A.; Frederking, T. H. K.

1983-01-01

Porous plugs serve as both entropy rejection devices and phase separation components separating the vapor phase on the downstream side from liquid Helium 2 upstream. The liquid upstream is the cryo-reservoir fluid needed for equipment cooling by means of Helium 2, i.e Helium-4 below its lambda temperature in near-saturated states. The topics outlined are characteristic lengths, transport equations and plug results.

Formulation, Implementation and Validation of a Two-Fluid model in a Fuel Cell CFD Code

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

Jain, Kunal; Cole, J. Vernon; Kumar, Sanjiv

2008-12-01

Water management is one of the main challenges in PEM Fuel Cells. While water is essential for membrane electrical conductivity, excess liquid water leads to flooding of catalyst layers. Despite the fact that accurate prediction of two-phase transport is key for optimal water management, understanding of the two-phase transport in fuel cells is relatively poor. Wang et. al. have studied the two-phase transport in the channel and diffusion layer separately using a multiphase mixture model. The model fails to accurately predict saturation values for high humidity inlet streams. Nguyen et. al. developed a two-dimensional, two-phase, isothermal, isobaric, steady state modelmore » of the catalyst and gas diffusion layers. The model neglects any liquid in the channel. Djilali et. al. developed a three-dimensional two-phase multicomponent model. The model is an improvement over previous models, but neglects drag between the liquid and the gas phases in the channel. In this work, we present a comprehensive two-fluid model relevant to fuel cells. Models for two-phase transport through Channel, Gas Diffusion Layer (GDL) and Channel-GDL interface, are discussed. In the channel, the gas and liquid pressures are assumed to be same. The surface tension effects in the channel are incorporated using the continuum surface force (CSF) model. The force at the surface is expressed as a volumetric body force and added as a source to the momentum equation. In the GDL, the gas and liquid are assumed to be at different pressures. The difference in the pressures (capillary pressure) is calculated using an empirical correlations. At the Channel-GDL interface, the wall adhesion affects need to be taken into account. SIMPLE-type methods recast the continuity equation into a pressure-correction equation, the solution of which then provides corrections for velocities and pressures. However, in the two-fluid model, the presence of two phasic continuity equations gives more freedom and more complications. A general approach would be to form a mixture continuity equation by linearly combining the phasic continuity equations using appropriate weighting factors. Analogous to mixture equation for pressure correction, a difference equation is used for the volume/phase fraction by taking the difference between the phasic continuity equations. The relative advantages of the above mentioned algorithmic variants for computing pressure correction and volume fractions are discussed and quantitatively assessed. Preliminary model validation is done for each component of the fuel cell. The two-phase transport in the channel is validated using empirical correlations. Transport in the GDL is validated against results obtained from LBM and VOF simulation techniques. The Channel-GDL interface transport will be validated against experiment and empirical correlation of droplet detachment at the interface.« less

Metastability Gap in the Phase Diagram of Monoclonal IgG Antibody.

PubMed

Rowe, Jacob B; Cancel, Rachel A; Evangelous, Tyler D; Flynn, Rhiannon P; Pechenov, Sergei; Subramony, J Anand; Zhang, Jifeng; Wang, Ying

2017-10-17

Crystallization of IgG antibodies has important applications in the fields of structural biology, biotechnology, and biopharmaceutics. However, a rational approach to crystallize antibodies is still lacking. In this work, we report a method to estimate the solubility of antibodies at various temperatures. We experimentally determined the full phase diagram of an IgG antibody. Using the full diagram, we examined the metastability gaps, i.e., the distance between the crystal solubility line and the liquid-liquid coexistence curve, of IgG antibodies. By comparing our results to the partial phase diagrams of other IgGs reported in literature, we found that IgG antibodies have similar metastability gaps. Thereby, we present an equation with two phenomenological parameters to predict the approximate location of the solubility line of IgG antibodies with respect to their liquid-liquid coexistence curves. We have previously shown that the coexistence curve of an antibody solution can be readily determined by the polyethylene glycol-induced liquid-liquid phase separation method. Combining the polyethylene glycol-induced liquid-liquid phase separation measurements and the phenomenological equation in this article, we provide a general and practical means to predict the thermodynamic conditions for crystallizing IgG antibodies in the solution environments of interest. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Analyzing the equilibrium states of a quasi-neutral spatially inhomogeneous system of charges above a liquid dielectric film based on the first principles of quantum statistics

NASA Astrophysics Data System (ADS)

Lytvynenko, D. M.; Slyusarenko, Yu V.

2017-08-01

A theory of quasi-neutral equilibrium states of charges above a liquid dielectric surface is developed. This theory is based on the first principles of quantum statistics for systems comprising many identical particles. The proposed approach involves applying the variational principle, modified for the considered systems, and the Thomas-Fermi model. In the terms of the developed theory self-consistency equations are obtained. These equations provide the relation between the main parameters describing the system: the potential of the static electric field, the distribution function of charges and the surface profile of the liquid dielectric. The equations are used to study the phase transition in the system to a spatially periodic state. The proposed method can be applied in analyzing the properties of the phase transition in the system in relation to the spatially periodic states of wave type. Using the analytical and numerical methods, we perform a detailed study of the dependence of the critical parameters of such a phase transition on the thickness of the liquid dielectric film. Some stability criteria for the new asymmetric phase of the studied system are discussed.

A New Multiphase Equation of State for SiO 2

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

Maerzke, Katie A.; Gammel, J. Tinka

SiO 2 is found as α-quartz at ambient conditions. Under shock compression, it transforms into a much higher density stishovite-like phase around 20 GPa, then into a liquid phase above 100 GPa. The SESAME library contains older equations of state for α-quartz, polycrystalline quartz, and fused quartz. These equations of state model the material as a single phase; i.e., there is no high pressure phase transition. Somewhat more recently (in 1992), Jon Boettger published equations of state for α-quartz, coesite, and stishovite, along with a phase transition model to mix them. However, we do not have a multiphase EOS thatmore » captures the phase transitions in this material. Others are working on a high-accuracy model for very high pressure SiO 2, since liquid quartz is used as an impedance matching standard above 100 GPa; however, we are focused on the 10-50 GPa range. This intermediate pressure range is most relevant for modeling the decomposition products of silicone polymers such as Sylgard 184 and SX358.« less

Equation of State for the Thermodynamic Properties of trans-1,3,3,3-Tetrafluoropropene [R-1234ze(E)

NASA Astrophysics Data System (ADS)

Thol, Monika; Lemmon, Eric W.

2016-03-01

An equation of state for the calculation of the thermodynamic properties of the hydrofluoroolefin refrigerant R-1234ze(E) is presented. The equation of state (EOS) is expressed in terms of the Helmholtz energy as a function of temperature and density. The formulation can be used for the calculation of all thermodynamic properties through the use of derivatives of the Helmholtz energy. Comparisons to experimental data are given to establish the uncertainty of the EOS. The equation of state is valid from the triple point (169 K) to 420 K, with pressures to 100 MPa. The uncertainty in density in the liquid and vapor phases is 0.1 % from 200 K to 420 K at all pressures. The uncertainty increases outside of this temperature region and in the critical region. In the gaseous phase, speeds of sound can be calculated with an uncertainty of 0.05 %. In the liquid phase, the uncertainty in speed of sound increases to 0.1 %. The estimated uncertainty for liquid heat capacities is 5 %. The uncertainty in vapor pressure is 0.1 %.

Expanding Taylor bubble under constant heat flux

NASA Astrophysics Data System (ADS)

Voirand, Antoine; Benselama, Adel M.; Ayel, Vincent; Bertin, Yves

2016-09-01

Modelization of non-isothermal bubbles expanding in a capillary, as a contribution to the understanding of the physical phenomena taking place in Pulsating Heat Pipes (PHPs), is the scope of this paper. The liquid film problem is simplified and solved, while the thermal problem takes into account a constant heat flux density applied at the capillary tube wall, exchanging with the liquid film surrounding the bubble and also with the capillary tube outside medium. The liquid slug dynamics is solved using the Lucas-Washburn equation. Mass and energy balance on the vapor phase allow governing equations of bubble expansion to be written. The liquid and vapor phases are coupled only through the saturation temperature associated with the vapor pressure, assumed to be uniform throughout the bubble. Results show an over-heating of the vapor phase, although the particular thermal boundary condition used here always ensures an evaporative mass flux at the liquid-vapor interface. Global heat exchange is also investigated, showing a strong decreasing of the PHP performance to convey heat by phase change means for large meniscus velocities.

Reduced Basis and Stochastic Modeling of Liquid Propellant Rocket Engine as a Complex System

DTIC Science & Technology

2015-07-02

additions, the approach will be extended to a real- gas system so that it can be used to investigate model multi-element liquid rocket combustors in a...Sirignano (2010). In the following discussion, we examine the various conservation principles for the gas and liquid phases. The hyperbolic nature of the...conservation equations for the gas and liquid phases. Mass conservation of individual chemical species or of individual classes of liquid droplets will

The Thomas-Fermi model in the theory of systems of charged particles above the surface of liquid dielectrics

NASA Astrophysics Data System (ADS)

Lytvtnenko, D. M.; Slyusarenko, Yu. V.; Kirdin, A. I.

2012-10-01

A consistent theory of equilibrium states of same sign charges above the surface of liquid dielectric film located on solid substrate in the presence of external attracting constant electric field is proposed. The approach to the development of the theory is based on the Thomas-Fermi model generalized to the systems under consideration and on the variational principle. The using of self-consistent field model allows formulating a theory containing no adjustable constants. In the framework of the variational principle we obtain the self-consistency equations for the parameters describing the system: the distribution function of charges above the liquid dielectric surface, the electrostatic field potentials in all regions of the system and the surface profile of the liquid dielectric. The self-consistency equations are used to describe the phase transition associated with the formation of spatially periodic structures in the system of charges on liquid dielectric surface. Assuming the non-degeneracy of the gas of charges above the surface of liquid dielectric film the solutions of the self-consistency equations near the critical point are obtained. In the case of the symmetric phase we obtain the expressions for the potentials and electric fields in all regions of the studied system. The distribution of the charges above the surface of liquid dielectric film for the symmetric phase is derived. The system parameters of the phase transition to nonsymmetric phase - the states with a spatially periodic ordering are obtained. We derive the expression determining the period of two-dimensional lattice as a function of physical parameters of the problem - the temperature, the external attractive electric field, the number of electrons per unit of the flat surface area of the liquid dielectric, the density of the dielectric, its surface tension and permittivity, and the permittivity of the solid substrate. The possibility of generalizing the developed theory in the case of degenerate gas of like-charged particles above the liquid dielectric surface is discussed.

Performance estimation of a Venturi scrubber using a computational model for capturing dust particles with liquid spray.

PubMed

Pak, S I; Chang, K S

2006-12-01

A Venturi scrubber has dispersed three-phase flow of gas, dust, and liquid. Atomization of a liquid jet and interaction between the phases has a large effect on the performance of Venturi scrubbers. In this study, a computational model for the interactive three-phase flow in a Venturi scrubber has been developed to estimate pressure drop and collection efficiency. The Eulerian-Lagrangian method is used to solve the model numerically. Gas flow is solved using the Eulerian approach by using the Navier-Stokes equations, and the motion of dust and liquid droplets, described by the Basset-Boussinesq-Oseen (B-B-O) equation, is solved using the Lagrangian approach. This model includes interaction between gas and droplets, atomization of a liquid jet, droplet deformation, breakup and collision of droplets, and capture of dust by droplets. A circular Pease-Anthony Venturi scrubber was simulated numerically with this new model. The numerical results were compared with earlier experimental data for pressure drop and collection efficiency, and gave good agreements.

Effect of Liquid Viscosity on Dispersion of Quasi-Lamb Waves in an Elastic-Layer-Viscous-Liquid-Layer System

NASA Astrophysics Data System (ADS)

Guz, A. N.; Bagno, A. M.

2017-07-01

The dispersion curves are constructed and propagation of quasi-Lamb waves are studied for wide range of frequencies based on the Navier -Stokes three-dimensional linearized equations for a viscous liquid and linear equations of the classical theory of elasticity for an elastic layer. For a thick liquid layer, the effect of the viscosity of the liquid and the thickness of elastic and liquid layers on the phase velocities and attenuation coefficients of quasi-Lamb modes is analyzed. It is shown that in the case of a thick liquid layer for all modes, there are elastic layers of certain thickness with minimal effect of liquid viscosity on the phase velocities and attenuation coefficients of modes. It is also discovered that for some modes, there are both certain thicknesses and certain ranges of thickness where the effect of liquid viscosity on the phase velocities and attenuation coefficients of these modes is considerable. We ascertain that liquid viscosity promotes decrease of the penetration depth of the lowest quasi-Lamb mode into the liquid. The developed approach and the obtained results make it possible to ascertain for wave processes the limits of applicability of the model of ideal compressible fluid. Numerical results in the form of graphs are adduced and analyzed.

Equation of state and phase diagram of carbon

NASA Astrophysics Data System (ADS)

Averin, A. B.; Dremov, V. V.; Samarin, S. I.; Sapozhnikov, A. T.

1996-05-01

Thermodynamically consistent equation of state (EOS) for graphite and diamond is proposed. The EOS satisfactorily describes experimental data on shock compression, heat capacity, thermal expansion and phase equilibrium and can be used in mathematical models and computer codes for calculation of graphite-diamond phase transition under dynamic loading. Monte-Carlo calculations of diamond thermodynamic properties have been carried out to check correctness of the EOS in the regions of phase diagram where experimental data are absent. On the basis of the EOS and Grover's model of liquid state the EOS of liquid carbon have been constructed and carbon phase diagram (graphite and diamond melting curves and triple point) have been calculated. Comparison of calculated and experimental Hugoniots has stated a question about diamond melting curve.

Recent developments in the kinetic theory of nucleation.

PubMed

Ruckenstein, E; Djikaev, Y S

2005-12-30

A review of recent progress in the kinetics of nucleation is presented. In the conventional approach to the kinetic theory of nucleation, it is necessary to know the free energy of formation of a new-phase particle as a function of its independent variables at least for near-critical particles. Thus the conventional kinetic theory of nucleation is based on the thermodynamics of the process. The thermodynamics of nucleation can be examined by using various approaches, such as the capillarity approximation, density functional theory, and molecular simulation, each of which has its own advantages and drawbacks. Relatively recently a new approach to the kinetics of nucleation was proposed [Ruckenstein E, Nowakowski B. J Colloid Interface Sci 1990;137:583; Nowakowski B, Ruckenstein E. J Chem Phys 1991;94:8487], which is based on molecular interactions and does not employ the traditional thermodynamics, thus avoiding such a controversial notion as the surface tension of tiny clusters involved in nucleation. In the new kinetic theory the rate of emission of molecules by a new-phase particle is determined with the help of a mean first passage time analysis. This time is calculated by solving the single-molecule master equation for the probability distribution function of a surface layer molecule moving in a potential field created by the rest of the cluster. The new theory was developed for both liquid-to-solid and vapor-to-liquid phase transitions. In the former case the single-molecule master equation is the Fokker-Planck equation in the phase space which can be reduced to the Smoluchowski equation owing to the hierarchy of characteristic time scales. In the latter case, the starting master equation is a Fokker-Planck equation for the probability distribution function of a surface layer molecule with respect to both its energy and phase coordinates. Unlike the case of liquid-to-solid nucleation, this Fokker-Planck equation cannot be reduced to the Smoluchowski equation, but the hierarchy of time scales does allow one to reduce it to the Fokker-Plank equation in the energy space. The new theory provides an equation for the critical radius of a new-phase particle which in the limit of large clusters (low supersaturations) yields the Kelvin equation and hence an expression for the macroscopic surface tension. The theory was illustrated with numerical calculations for a molecular pair interaction potential combining the dispersive attraction with the hard-sphere repulsion. The results for the liquid-to-solid nucleation clearly show that at given supersaturation the nucleation rate depends on the cluster structure (for three cluster structures considered-amorphous, fcc, and icosahedral). For both the liquid-to-solid and vapor-to-liquid nucleation, the predictions of the theory are consistent with the results of classical nucleation theory (CNT) in the limit of large critical clusters (low supersaturations). For small critical clusters the new theory provides higher nucleation rates than CNT. This can be accounted for by the fact that CNT uses the macroscopic interfacial tension which presumably overpredicts the surface tension of small clusters, and hence underpredicts nucleation rates.

A Step Towards CO2-Neutral Aviation

NASA Technical Reports Server (NTRS)

Brankovic, Andreja; Ryder, Robert C.; Hendricks, Robert C.; Huber, Marcia L.

2007-01-01

An approximation method for evaluation of the caloric equations used in combustion chemistry simulations is described. The method is applied to generate the equations of specific heat, static enthalpy, and Gibb's free energy for fuel mixtures of interest to gas turbine engine manufacturers. Liquid-phase fuel properties are also derived. The fuels include JP-8, synthetic fuel, and two fuel blends consisting of a mixture of JP-8 and synthetic fuel. The complete set of fuel property equations for both phases are implemented into a computational fluid dynamics (CFD) flow solver database, and multi-phase, reacting flow simulations of a well-tested liquid-fueled combustor are performed. The simulations are a first step in understanding combustion system performance and operational issues when using alternate fuels, at practical engine operating conditions.

Numerical modelling of multiphase liquid-vapor-gas flows with interfaces and cavitation

NASA Astrophysics Data System (ADS)

Pelanti, Marica

2017-11-01

We are interested in the simulation of multiphase flows where the dynamical appearance of vapor cavities and evaporation fronts in a liquid is coupled to the dynamics of a third non-condensable gaseous phase. We describe these flows by a single-velocity three-phase compressible flow model composed of the phasic mass and total energy equations, the volume fraction equations, and the mixture momentum equation. The model includes stiff mechanical and thermal relaxation source terms for all the phases, and chemical relaxation terms to describe mass transfer between the liquid and vapor phases of the species that may undergo transition. The flow equations are solved by a mixture-energy-consistent finite volume wave propagation scheme, combined with simple and robust procedures for the treatment of the stiff relaxation terms. An analytical study of the characteristic wave speeds of the hierarchy of relaxed models associated to the parent model system is also presented. We show several numerical experiments, including two-dimensional simulations of underwater explosive phenomena where highly pressurized gases trigger cavitation processes close to a rigid surface or to a free surface. This work was supported by the French Government Grant DGA N. 2012.60.0011.00.470.75.01, and partially by the Norwegian Grant RCN N. 234126/E30.

Numerical and Experimental Investigation of Stratified Gas-Liquid Two-Phase Flow in Horizontal Circular Pipes

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

Faccini, J.L.H.; Sampaio, P.A.B. de; Su, J.

This paper reports numerical and experimental investigation of stratified gas-liquid two-phase flow in horizontal circular pipes. The Reynolds averaged Navier Stokes equations (RANS) with the k-{omega} model for a fully developed stratified gas-liquid two-phase flow are solved by using the finite element method. A smooth and horizontal interface surface is assumed without considering the interfacial waves. The continuity of the shear stress across the interface is enforced with the continuity of the velocity being automatically satisfied by the variational formulation. For each given interface position and longitudinal pressure gradient, an inner iteration loop runs to solve the nonlinear equations. Themore » Newton-Raphson scheme is used to solve the transcendental equations by an outer iteration to determine the interface position and pressure gradient for a given pair of volumetric flow rates. The interface position in a 51.2 mm ID circular pipe was measured experimentally by the ultrasonic pulse-echo technique. The numerical results were also compared with experimental results in a 21 mm ID circular pipe reported by Masala [1]. The good agreement between the numerical and experimental results indicates that the k-{omega} model can be applied for the numerical simulation of stratified gas-liquid two-phase flow. (authors)« less

Modeling of Shock Waves with Multiple Phase Transitions in Condensed Materials

NASA Astrophysics Data System (ADS)

Missonnier, Marc; Heuzé, Olivier

2006-07-01

When a shock wave crosses a solid material and subjects it to solid-solid or solid-liquid phase transition, related phenomena occur: shock splitting, and the corresponding released shock wave after reflection. Modelling of these phenomena raises physical and numerical issues. After shock loading, such materials can reach different kinds of states: single-phase states, binary-phase states, and triple points. The thermodynamic path can be studied and easily understood in the (V,E) or (V,S) planes. In the case of 3 phase tin (β,γ, and liquid) submitted to shock waves, seven states can occur: β,γ, liquid, β-γ, β-liquid, γ-liquid, and β-γ-liquid. After studying the thermodynamic properties with a complete 3-phase Equation of State, we show the existence of these seven states with a hydrodynamic simulation.

Expressions of the fundamental equation of gradient elution and a numerical solution of these equations under any gradient profile.

PubMed

Nikitas, P; Pappa-Louisi, A

2005-09-01

The original work carried out by Freiling and Drake in gradient liquid chromatography is rewritten in the current language of reversed-phase liquid chromatography. This allows for the rigorous derivation of the fundamental equation for gradient elution and the development of two alternative expressions of this equation, one of which is free from the constraint that the holdup time must be constant. In addition, the above derivation results in a very simple numerical solution of the various equations of gradient elution under any gradient profile. The theory was tested using eight catechol-related solutes in mobile phases modified with methanol, acetonitrile, or 2-propanol. It was found to be a satisfactory prediction of solute gradient retention behavior even if we used a simple linear description for the isocratic elution of these solutes.

Phase-field modeling of isothermal quasi-incompressible multicomponent liquids

NASA Astrophysics Data System (ADS)

Tóth, Gyula I.

2016-09-01

In this paper general dynamic equations describing the time evolution of isothermal quasi-incompressible multicomponent liquids are derived in the framework of the classical Ginzburg-Landau theory of first order phase transformations. Based on the fundamental equations of continuum mechanics, a general convection-diffusion dynamics is set up first for compressible liquids. The constitutive relations for the diffusion fluxes and the capillary stress are determined in the framework of gradient theories. Next the general definition of incompressibility is given, which is taken into account in the derivation by using the Lagrange multiplier method. To validate the theory, the dynamic equations are solved numerically for the quaternary quasi-incompressible Cahn-Hilliard system. It is demonstrated that variable density (i) has no effect on equilibrium (in case of a suitably constructed free energy functional) and (ii) can influence nonequilibrium pattern formation significantly.

Liquid-liquid phase transition in an ionic model of silica

NASA Astrophysics Data System (ADS)

Chen, Renjie; Lascaris, Erik; Palmer, Jeremy C.

2017-06-01

Recent equation of state calculations [E. Lascaris, Phys. Rev. Lett. 116, 125701 (2016)] for an ionic model of silica suggest that it undergoes a density-driven, liquid-liquid phase transition (LLPT) similar to the controversial transition hypothesized to exist in deeply supercooled water. Here, we perform extensive free energy calculations to scrutinize the model's low-temperature phase behavior and confirm the existence of a first-order phase transition between two liquids with identical compositions but different densities. The low-density liquid (LDL) exhibits tetrahedral order, which is partially disrupted in the high-density liquid (HDL) by the intrusion of additional particles into the primary neighbor shell. Histogram reweighting methods are applied to locate conditions of HDL-LDL coexistence and the liquid spinodals that bound the two-phase region. Spontaneous liquid-liquid phase separation is also observed directly in large-scale molecular dynamics simulations performed inside the predicted two-phase region. Given its clear LLPT, we anticipate that this model may serve as a paradigm for understanding whether similar transitions occur in water and other tetrahedral liquids.

Phase equilibrium measurements on nine binary mixtures

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

Wilding, W.V.; Giles, N.F.; Wilson, L.C.

1996-11-01

Phase equilibrium measurements have been performed on nine binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following systems at two temperatures each: (aminoethyl)piperazine + diethylenetriamine; 2-butoxyethyl acetate + 2-butoxyethanol; 2-methyl-2-propanol + 2-methylbutane; 2-methyl-2-propanol + 2-methyl-2-butene; methacrylonitrile + methanol; 1-chloro-1,1-difluoroethane + hydrogen chloride; 2-(hexyloxy)ethanol + ethylene glycol; butane + ammonia; propionaldehyde + butane. Equilibrium vapor and liquid phase compositions were derived form the PTx data using the Soave equation of state to represent the vapor phase and the Wilson or the NRTL activity coefficient model to represent the liquid phase. A large immiscibility region existsmore » in the butane + ammonia system at 0 C. Therefore, separate vapor-liquid-liquid equilibrium measurements were performed on this system to more precisely determine the miscibility limits and the composition of the vapor phase in equilibrium with the two liquid phases.« less

Liquid hydrogen mass flow through a multiple orifice Joule-Thomson device

NASA Astrophysics Data System (ADS)

Papell, S. Stephen; Nyland, Ted W.; Saiyed, Naseem H.

Liquid hydrogen mass flow rate, pressure drop, and temperature drop data were obtained for a number of multiple orifice Joule-Thomas devices known as visco jets. The present investigation continues a study to develop an equation for predicting two phase flow of cryogens through these devices. The test apparatus design allowed isenthalpic expansion of the cryogen through the visco jets. The data covered a range of inlet and outlet operating conditions. The mass flow rate range single phase or two phase was 0.015 to 0.98 lbm/hr. The manufacturer's equation was found to overpredict the single phase hydrogen data by 10 percent and the two phase data by as much as 27 percent. Two modifications of the equation resulted in a data correlation that predicts both the single and two phase flow across the visco jet. The first modification was of a theoretical nature, and the second strictly empirical. The former reduced the spread in the two phase data. It was a multiplication factor of 1 - X applied to the manufacturer's equation. The parameter X is the flow quality downstream of the visco jet based on isenthalpic expansion across the device. The latter modification was a 10 percent correction term that correlated 90 percent of the single and two phase data to within +/- 10 percent scatter band.

Liquid hydrogen mass flow through a multiple orifice Joule-Thomson device

NASA Technical Reports Server (NTRS)

Papell, S. S.; Nyland, Ted W.; Saiyed, Naseem H.

1992-01-01

Liquid hydrogen mass flow rate, pressure drop, and temperature drop data were obtained for a number of multiple orifice Joule-Thomson devices known as visco jets. The present investigation continues a study to develop an equation for predicting two phase flow of cryogens through these devices. The test apparatus design allowed isenthalpic expansion of the cryogen through the visco jets. The data covered a range of inlet and outlet operating conditions. The mass flow rate range single phase or two phase was 0.015 to 0.98 lbm/hr. The manufacturer's equation was found to overpredict the single phase hydrogen data by 10 percent and the two phase data by as much as 27 percent. Two modifications of the equation resulted in a data correlation that predicts both the single and two phase flow across the visco jet. The first modification was of a theoretical nature, and the second strictly empirical. The former reduced the spread in the two phase data. It was a multiplication factor of 1-X applied to the manufacturer's equation. The parameter X is the flow quality downstream of the visco jet based on isenthalpic expansion across the device. The latter modification was a 10 percent correction term that correlated 90 percent of the single and two phase data to within +/- 10 percent scatter band.

Liquid hydrogen mass flow through a multiple orifice Joule-Thomson device

NASA Technical Reports Server (NTRS)

Papell, S. Stephen; Nyland, Ted W.; Saiyed, Naseem H.

1992-01-01

Liquid hydrogen mass flow rate, pressure drop, and temperature drop data were obtained for a number of multiple orifice Joule-Thomas devices known as visco jets. The present investigation continues a study to develop an equation for predicting two phase flow of cryogens through these devices. The test apparatus design allowed isenthalpic expansion of the cryogen through the visco jets. The data covered a range of inlet and outlet operating conditions. The mass flow rate range single phase or two phase was 0.015 to 0.98 lbm/hr. The manufacturer's equation was found to overpredict the single phase hydrogen data by 10 percent and the two phase data by as much as 27 percent. Two modifications of the equation resulted in a data correlation that predicts both the single and two phase flow across the visco jet. The first modification was of a theoretical nature, and the second strictly empirical. The former reduced the spread in the two phase data. It was a multiplication factor of 1 - X applied to the manufacturer's equation. The parameter X is the flow quality downstream of the visco jet based on isenthalpic expansion across the device. The latter modification was a 10 percent correction term that correlated 90 percent of the single and two phase data to within +/- 10 percent scatter band.

Liquid hydrogen mass flow through a multiple orifice Joule-Thomson device

NASA Astrophysics Data System (ADS)

Papell, S. S.; Nyland, Ted W.; Saiyed, Naseem H.

1992-07-01

Liquid hydrogen mass flow rate, pressure drop, and temperature drop data were obtained for a number of multiple orifice Joule-Thomson devices known as visco jets. The present investigation continues a study to develop an equation for predicting two phase flow of cryogens through these devices. The test apparatus design allowed isenthalpic expansion of the cryogen through the visco jets. The data covered a range of inlet and outlet operating conditions. The mass flow rate range single phase or two phase was 0.015 to 0.98 lbm/hr. The manufacturer's equation was found to overpredict the single phase hydrogen data by 10 percent and the two phase data by as much as 27 percent. Two modifications of the equation resulted in a data correlation that predicts both the single and two phase flow across the visco jet. The first modification was of a theoretical nature, and the second strictly empirical. The former reduced the spread in the two phase data. It was a multiplication factor of 1-X applied to the manufacturer's equation. The parameter X is the flow quality downstream of the visco jet based on isenthalpic expansion across the device. The latter modification was a 10 percent correction term that correlated 90 percent of the single and two phase data to within +/- 10 percent scatter band.

Thermodynamically constrained correction to ab initio equations of state

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

French, Martin; Mattsson, Thomas R.

2014-07-07

We show how equations of state generated by density functional theory methods can be augmented to match experimental data without distorting the correct behavior in the high- and low-density limits. The technique is thermodynamically consistent and relies on knowledge of the density and bulk modulus at a reference state and an estimation of the critical density of the liquid phase. We apply the method to four materials representing different classes of solids: carbon, molybdenum, lithium, and lithium fluoride. It is demonstrated that the corrected equations of state for both the liquid and solid phases show a significantly reduced dependence ofmore » the exchange-correlation functional used.« less

An Equation of State for the Thermodynamic Properties of Cyclohexane

NASA Astrophysics Data System (ADS)

Zhou, Yong; Liu, Jun; Penoncello, Steven G.; Lemmon, Eric W.

2014-12-01

An equation of state for cyclohexane has been developed using the Helmholtz energy as the fundamental property with independent variables of density and temperature. Multi-property fitting technology was used to fit the equation of state to data for pρT, heat capacities, sound speeds, virial coefficients, vapor pressures, and saturated densities. The equation of state was developed to conform to the Maxwell criteria for two-phase vapor-liquid equilibrium states, and is valid from the triple-point temperature to 700 K, with pressures up to 250 MPa and densities up to 10.3 mol dm-3. In general, the uncertainties (k = 2, indicating a level of confidence of 95%) in density for the equation of state are 0.1% (liquid and vapor) up to 500 K, and 0.2% above 500 K, with higher uncertainties within the critical region. Between 283 and 473 K with pressures lower than 30 MPa, the uncertainty is as low as 0.03% in density in the liquid phase. The uncertainties in the speed of sound are 0.2% between 283 and 323 K in the liquid, and 1% elsewhere. Other uncertainties are 0.05% in vapor pressure and 2% in heat capacities. The behavior of the equation of state is reasonable within the region of validity and at higher and lower temperatures and pressures. A detailed analysis has been performed in this article.

Extended lattice Boltzmann scheme for droplet combustion.

PubMed

Ashna, Mostafa; Rahimian, Mohammad Hassan; Fakhari, Abbas

2017-05-01

The available lattice Boltzmann (LB) models for combustion or phase change are focused on either single-phase flow combustion or two-phase flow with evaporation assuming a constant density for both liquid and gas phases. To pave the way towards simulation of spray combustion, we propose a two-phase LB method for modeling combustion of liquid fuel droplets. We develop an LB scheme to model phase change and combustion by taking into account the density variation in the gas phase and accounting for the chemical reaction based on the Cahn-Hilliard free-energy approach. Evaporation of liquid fuel is modeled by adding a source term, which is due to the divergence of the velocity field being nontrivial, in the continuity equation. The low-Mach-number approximation in the governing Navier-Stokes and energy equations is used to incorporate source terms due to heat release from chemical reactions, density variation, and nonluminous radiative heat loss. Additionally, the conservation equation for chemical species is formulated by including a source term due to chemical reaction. To validate the model, we consider the combustion of n-heptane and n-butanol droplets in stagnant air using overall single-step reactions. The diameter history and flame standoff ratio obtained from the proposed LB method are found to be in good agreement with available numerical and experimental data. The present LB scheme is believed to be a promising approach for modeling spray combustion.

Characterization of van der Waals type bimodal,- lambda,- meta- and spinodal phase transitions in liquid mixtures, solid suspensions and thin films.

PubMed

Rosenholm, Jarl B

2018-03-01

The perfect gas law is used as a reference when selecting state variables (P, V, T, n) needed to characterize ideal gases (vapors), liquids and solids. Van der Waals equation of state is used as a reference for models characterizing interactions in liquids, solids and their mixtures. Van der Waals loop introduces meta- and unstable states between the observed gas (vapor)-liquid P-V transitions at low T. These intermediate states are shown to appear also between liquid-liquid, liquid-solid and solid-solid phase transitions. First-order phase transitions are characterized by a sharp discontinuity of first-order partial derivatives (P, S, V) of Helmholtz and Gibbs free energies. Second-order partial derivatives (K T , B, C V , C P , E) consist of a static contribution relating to second-order phase transitions and a relaxation contribution representing the degree of first-order phase transitions. Bimodal (first-order) and spinodal (second-order) phase boundaries are used to separate stable phases from metastable and unstable phases. The boundaries are identified and quantified by partial derivatives of molar Gibbs free energy or chemical potentials with respect to P, S, V and composition (mole fractions). Molecules confined to spread Langmuir monolayers or adsorbed Gibbs monolayers are characterized by equation of state and adsorption isotherms relating to a two-dimensional van der Waals equation of state. The basic work of two-dimensional wetting (cohesion, adsorption, spreading, immersion), have to be adjusted by a horizontal surface pressure in the presence of adsorbed vapor layers. If the adsorption is extended to liquid films a vertical surface pressure (Π) may be added to account for the lateral interaction, thus restoring PV = ΠAh dependence of thin films. Van der Waals attraction, Coulomb repulsion and structural hydration forces contribute to the vertical surface pressure. A van der Waals type coexistence of ordered (dispersed) and disordered (aggregated) phases is shown to exist when liquid vapor is confined in capillaries (condensation-liquefaction-evaporation and flux). This pheno-menon can be experimentally illustrated with suspended nano-sized particles (flocculation-coagulation-peptisation of colloidal sols) being confined in sample holders of varying size. The self-assembled aggregates represent critical self-similar equilibrium structures corres-ponding to rate determining complexes in kinetics. Overall, a self-consistent thermodynamic framework is established for the characterization of two- and three-dimensional phase separations in one-, two- and three-component systems. Copyright © 2018 Elsevier B.V. All rights reserved.

New Wine in Old Flasks: A New Solution of the Clapeyron Equation

ERIC Educational Resources Information Center

Shilo, Doron; Ghez, Richard

2008-01-01

The coexisting equilibrium states between single-component gas and condensed phases (liquid or solid) are often calculated by assuming that the condensed phase's molar volume is negligible in comparison with the gas's. Here, we present an analytic solution of Clapeyron's equation when this assumption is relaxed. It differs substantially from…

SCREENING MODEL FOR NONAQUEOUS PHASE-LIQUID TRANSPORT IN THE VADOSE ZONE USING GREEN-AMPT AND KINEMATIC WAVE THEORY

EPA Science Inventory

In this paper, a screening model for flow of a nonaqueous phase liquid (NAPL) and associated chemical transport in the vadose zone is developed. he model is based on kinematic approximation of the governing equations for both the NAPL and a partitionable chemical constituent. he ...

Phase-field model of vapor-liquid-solid nanowire growth

NASA Astrophysics Data System (ADS)

Wang, Nan; Upmanyu, Moneesh; Karma, Alain

2018-03-01

We present a multiphase-field model to describe quantitatively nanowire growth by the vapor-liquid-solid (VLS) process. The free-energy functional of this model depends on three nonconserved order parameters that distinguish the vapor, liquid, and solid phases and describe the energetic properties of various interfaces, including arbitrary forms of anisotropic γ plots for the solid-vapor and solid-liquid interfaces. The evolution equations for those order parameters describe basic kinetic processes including the rapid (quasi-instantaneous) equilibration of the liquid catalyst to a droplet shape with constant mean curvature, the slow incorporation of growth atoms at the droplet surface, and crystallization within the droplet. The standard constraint that the sum of the phase fields equals unity and the conservation of the number of catalyst atoms, which relates the catalyst volume to the concentration of growth atoms inside the droplet, are handled via separate Lagrange multipliers. An analysis of the model is presented that rigorously maps the phase-field equations to a desired set of sharp-interface equations for the evolution of the phase boundaries under the constraint of force balance at three-phase junctions (triple points) given by the Young-Herring relation that includes torque term related to the anisotropy of the solid-liquid and solid-vapor interface excess free energies. Numerical examples of growth in two dimensions are presented for the simplest case of vanishing crystalline anisotropy and the more realistic case of a solid-liquid γ plot with cusped minima corresponding to two sets of (10 ) and (11 ) facets. The simulations reproduce many of the salient features of nanowire growth observed experimentally, including growth normal to the substrate with tapering of the side walls, transitions between different growth orientations, and crawling growth along the substrate. They also reproduce different observed relationships between the nanowire growth velocity and radius depending on the growth condition. For the basic normal growth mode, the steady-state solid-liquid interface tip shape consists of a main facet intersected by two truncated side facets ending at triple points. The ratio of truncated and main facet lengths are in quantitative agreement with the prediction of sharp-interface theory that is developed here for faceted nanowire growth in two dimensions.

Thermodynamic Properties of Dimethyl Carbonatea)

NASA Astrophysics Data System (ADS)

Zhou, Yong; Wu, Jiangtao; Lemmon, Eric W.

2011-12-01

A thermodynamic property formulation for dimethyl carbonate has been developed with the use of available experimental thermodynamic property data. The equation of state was developed with multiproperty fitting methods involving pressure-density-temperature (pρT), heat capacity, vapor pressure, and saturated-liquid density data. The equation of state conforms to the Maxwell criterion for two-phase liquid-vapor equilibrium states, and is valid for temperatures from the triple-point temperature (277.06 ± 0.63) K to 600 K, for pressures up to 60 MPa, and for densities up to 12.12 mol dm-3. The extrapolation behavior of the equation of state at low and high temperatures and pressures is reasonable. The uncertainties (k = 2, indicating a 95% confidence level) of the equation of state in density are 0.05% for saturated-liquid states below 350 K, rising to 0.1% in the single phase between 278 K and 400 K at pressures up to 60 MPa. Due to the lack of reliable data outside this region, the estimated uncertainties increase to 0.5% to 1% in the vapor and critical regions. The uncertainties in vapor pressure are 0.6% from 310 K to 400 K, and increase to 1% at higher temperatures and to 2% at lower temperatures due to a lack of experimental data. The uncertainty in isobaric heat capacity and speed of sound in the liquid phase at saturation or atmospheric pressure is 0.5% from 280 K to 335 K. The uncertainties are higher for all properties in the critical region. Detailed comparisons between experimental and calculated data, and an analysis of the equation, have been performed.

(U) Equation of State and Compaction Modeling for CeO 2

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

Fredenburg, David A.; Chisolm, Eric D.

2014-10-20

Recent efforts have focused on developing a solid-liquid and three-phase equation of state (EOS) for CeO 2, while parallel experimental efforts have focused on obtaining high-fidelity Hugoniot measurements on CeO 2 in the porous state. The current work examines the robustness of two CeO 2 SESAME equations of state, a solid-liquid EOS, 96170, and a three-phase EOS, 96171, by validating the EOS against a suite of high-pressure shock compression experiments on initially porous CeO 2. At lower pressures compaction is considered by incorporating a two-term exponential form of the P-compaction model, using three separate definitions for α(P). Simulations are executedmore » spanning the partially compacted and fully compacted EOS regimes over the pressure range 0.5 - 109 GPa. Comparison of calculated Hugoniot results with those obtained experimentally indicate good agreement for all definitions of α(P) with both the solid-liquid and three-phase EOS in the low-pressure compaction regime. At higher pressures the three-phase EOS does a better job at predicting the measured Hugoniot response, though at the highest pressures EOS 96171 predicts a less compliant response than is observed experimentally. Measured material velocity profiles of the shock-wave after it has transmitted through the powder are also compared with those simulated using with solid-liquid and three-phase EOS. Profiles lend insight into limits of the current experimental design, as well as the threshold conditions for the shock-induced phase transition in CeO 2.« less

A Step Towards CO2-Neutral Aviation

NASA Technical Reports Server (NTRS)

Brankovic, Andreja; Ryder, Robert C.; Hendricks, Robert C.; Huber, Marcia L.

2008-01-01

An approximation method for evaluation of the caloric equations used in combustion chemistry simulations is described. The method is applied to generate the equations of specific heat, static enthalpy, and Gibb's free energy for fuel mixtures of interest to gas turbine engine manufacturers. Liquid-phase fuel properties are also derived. The fuels investigated include JP-8, synthetic fuel, and two blends of JP-8 and synthetic fuel. The complete set of fuel property equations for both phases are implemented into a computational fluid dynamics (CFD) flow solver database, and multiphase, reacting flow simulations of a well-tested liquid-fueled combustor are performed. The simulations are a first step in understanding combustion system performance and operational issues when using alternate fuels, at practical engine operating conditions.

A molecular theory of liquid interfaces.

PubMed

Kovalenko, Andriy; Hirata, Fumio

2005-04-21

We propose a site site generalization of the Lovett-Mow-Buff-Wertheim integro-differential equation for the one-particle density distributions to polyatomic fluids. The method provides microscopic description of liquid interfaces of molecular fluids and solutions. It uses the inhomogeneous site-site direct correlation function of molecular fluid consistently constructed by nonlinear interpolation between the homogeneous ones. The site site correlations of the coexisting bulk phases are obtained from the reference interaction site model (RISM) integral equation with our closure approximation. For illustration, we calculated the structure of the planar liquid-vapor as well as liquid-liquid interfaces of n-hexane and methanol at ambient conditions.

SCREENING MODEL FOR NONAQUEOUS PHASE LIQUID TRANS- PORT IN THE VADOSE ZONE USING GREEN-AMPT AND KINEMATIC WAVE THEORY

EPA Science Inventory

In this paper, a screening model for flow of a nonaqueous phase liquid (NAPL) and associated chemical transport in the vadose zone is developed. The model is based on kinematic approximation of the governing equations for both the NAPL and a partitionable chemical constituent. Th...

Direct numerical simulation of leaky dielectrics with application to electrohydrodynamic atomization

NASA Astrophysics Data System (ADS)

Owkes, Mark; Desjardins, Olivier

2013-11-01

Electrohydrodynamics (EHD) have the potential to greatly enhance liquid break-up, as demonstrated in numerical simulations by Van Poppel et al. (JCP (229) 2010). In liquid-gas EHD flows, the ratio of charge mobility to charge convection timescales can be used to determine whether the charge can be assumed to exist in the bulk of the liquid or at the surface only. However, for EHD-aided fuel injection applications, these timescales are of similar magnitude and charge mobility within the fluid might need to be accounted for explicitly. In this work, a computational approach for simulating two-phase EHD flows including the charge transport equation is presented. Under certain assumptions compatible with a leaky dielectric model, charge transport simplifies to a scalar transport equation that is only defined in the liquid phase, where electric charges are present. To ensure consistency with interfacial transport, the charge equation is solved using a semi-Lagrangian geometric transport approach, similar to the method proposed by Le Chenadec and Pitsch (JCP (233) 2013). This methodology is then applied to EHD atomization of a liquid kerosene jet, and compared to results produced under the assumption of a bulk volumetric charge.

On thermodynamical inconsistency of isotherm equations: Gibbs's thermodynamics.

PubMed

Tóth, József

2003-06-01

It has been proven that all isotherm equations which include the expression 1-Theta contradict the exact Gibbs thermodynamics. These contradictions have been discussed in detail in the case of the Langmuir (L) equation applied to gas/solid (G/S), solid/liquid (S/L), and gas/liquid (G/L) interfaces. In G/S adsorption the L equation can theoretically be applied only at low equilibrium pressures on condition that vg > vs . vg is the molar volume of the adsorbed amount in the gas phase and vs is the same in the Gibbs phase. In S/L and G/L adsorption the L equation is practically applicable only in the domain of very low concentrations. The cause of these contradictions (inconsistencies) is that Gibbs thermodynamics takes excess adsorbed amounts into account; however, the L and other isotherm equations calculate with the absolute adsorbed amount. The two amounts may be practically equal to each other when the limiting conditions mentioned above are fulfilled. It is also discussed how these inconsistent isotherm equations can be transformed into consistent ones.

Computation of three-dimensional three-phase flow of carbon dioxide using a high-order WENO scheme

NASA Astrophysics Data System (ADS)

Gjennestad, Magnus Aa.; Gruber, Andrea; Lervåg, Karl Yngve; Johansen, Øyvind; Ervik, Åsmund; Hammer, Morten; Munkejord, Svend Tollak

2017-11-01

We have developed a high-order numerical method for the 3D simulation of viscous and inviscid multiphase flow described by a homogeneous equilibrium model and a general equation of state. Here we focus on single-phase, two-phase (gas-liquid or gas-solid) and three-phase (gas-liquid-solid) flow of CO2 whose thermodynamic properties are calculated using the Span-Wagner reference equation of state. The governing equations are spatially discretized on a uniform Cartesian grid using the finite-volume method with a fifth-order weighted essentially non-oscillatory (WENO) scheme and the robust first-order centered (FORCE) flux. The solution is integrated in time using a third-order strong-stability-preserving Runge-Kutta method. We demonstrate close to fifth-order convergence for advection-diffusion and for smooth single- and two-phase flows. Quantitative agreement with experimental data is obtained for a direct numerical simulation of an air jet flowing from a rectangular nozzle. Quantitative agreement is also obtained for the shape and dimensions of the barrel shock in two highly underexpanded CO2 jets.

Interface mobility and the liquid-glass transition in a one-component system described by an embedded atom method potential

NASA Astrophysics Data System (ADS)

Mendelev, M. I.; Schmalian, J.; Wang, C. Z.; Morris, J. R.; Ho, K. M.

2006-09-01

We present molecular dynamics (MD) studies of the liquid structure, thermodynamics, and dynamics in a one-component system described by the Ercolessi-Adams embedded atom method potential for Al. We find two distinct noncrystalline phases in this system. One of them is a liquid phase and the second phase has similar structure but different equation of state. Moreover, this phase has qualitatively different dynamics than that in the liquid phase. The transitions between these two noncrystalline phases can be seen during MD simulation. The hysteresis in this transition suggests that this is a first-order transition. This conclusion is strongly supported by simulations of the two phases that demonstrate that these phases may coexist with a well-defined interface. We find the coexistent temperature and the interface mobility. Finally, we discuss how these results can be explained using modern models of vitrification.

Heat pipe dynamic behavior

NASA Technical Reports Server (NTRS)

Issacci, F.; Roche, G. L.; Klein, D. B.; Catton, I.

1988-01-01

The vapor flow in a heat pipe was mathematically modeled and the equations governing the transient behavior of the core were solved numerically. The modeled vapor flow is transient, axisymmetric (or two-dimensional) compressible viscous flow in a closed chamber. The two methods of solution are described. The more promising method failed (a mixed Galerkin finite difference method) whereas a more common finite difference method was successful. Preliminary results are presented showing that multi-dimensional flows need to be treated. A model of the liquid phase of a high temperature heat pipe was developed. The model is intended to be coupled to a vapor phase model for the complete solution of the heat pipe problem. The mathematical equations are formulated consistent with physical processes while allowing a computationally efficient solution. The model simulates time dependent characteristics of concern to the liquid phase including input phase change, output heat fluxes, liquid temperatures, container temperatures, liquid velocities, and liquid pressure. Preliminary results were obtained for two heat pipe startup cases. The heat pipe studied used lithium as the working fluid and an annular wick configuration. Recommendations for implementation based on the results obtained are presented. Experimental studies were initiated using a rectangular heat pipe. Both twin beam laser holography and laser Doppler anemometry were investigated. Preliminary experiments were completed and results are reported.

Contact Angle Influence on Geysering Jets in Microgravity Investigated

NASA Technical Reports Server (NTRS)

Chato, David J.

2004-01-01

Microgravity poses many challenges to the designer of spacecraft tanks. Chief among these are the lack of phase separation and the need to supply vapor-free liquid or liquid-free vapor to the spacecraft processes that require fluid. One of the principal problems of phase separation is the creation of liquid jets. A jet can be created by liquid filling, settling of the fluid to one end of the tank, or even closing a valve to stop the liquid flow. Anyone who has seen a fountain knows that jets occur in normal gravity also. However, in normal gravity, the gravity controls and restricts the jet flow. In microgravity, with gravity largely absent, surface tension forces must be used to contain jets. To model this phenomenon, a numerical method that tracks the fluid motion and the surface tension forces is required. Jacqmin has developed a phase model that converts the discrete surface tension force into a barrier function that peaks at the free surface and decays rapidly away. Previous attempts at this formulation were criticized for smearing the interface. This can be overcome by sharpening the phase function, double gridding the fluid function, and using a higher-order solution for the fluid function. The solution of this equation can be rewritten as two coupled Poisson equations that also include the velocity.

Geometric approach to nuclear pasta phases

NASA Astrophysics Data System (ADS)

Kubis, Sebastian; Wójcik, Włodzimierz

2016-12-01

By use of the variational methods and differential geometry in the framework of the liquid drop model we formulate appropriate equilibrium equations for pasta phases with imposed periodicity. The extension of the Young-Laplace equation in the case of charged fluid is obtained. The β equilibrium and virial theorem are also generalized. All equations are shown in gauge invariant form. For the first time, the pasta shape stability analysis is carried out. The proper stability condition in the form of the generalized Jacobi equation is derived. The presented formalism is tested on some particular cases.

Numerical parametric studies of spray combustion instability

NASA Technical Reports Server (NTRS)

Pindera, M. Z.

1993-01-01

A coupled numerical algorithm has been developed for studies of combustion instabilities in spray-driven liquid rocket engines. The model couples gas and liquid phase physics using the method of fractional steps. Also introduced is a novel, efficient methodology for accounting for spray formation through direct solution of liquid phase equations. Preliminary parametric studies show marked sensitivity of spray penetration and geometry to droplet diameter, considerations of liquid core, and acoustic interactions. Less sensitivity was shown to the combustion model type although more rigorous (multi-step) formulations may be needed for the differences to become apparent.

Equilibrium gas-oil ratio measurements using a microfluidic technique.

PubMed

Fisher, Robert; Shah, Mohammad Khalid; Eskin, Dmitry; Schmidt, Kurt; Singh, Anil; Molla, Shahnawaz; Mostowfi, Farshid

2013-07-07

A method for measuring the equilibrium GOR (gas-oil ratio) of reservoir fluids using microfluidic technology is developed. Live crude oils (crude oil with dissolved gas) are injected into a long serpentine microchannel at reservoir pressure. The fluid forms a segmented flow as it travels through the channel. Gas and liquid phases are produced from the exit port of the channel that is maintained at atmospheric conditions. The process is analogous to the production of crude oil from a formation. By using compositional analysis and thermodynamic principles of hydrocarbon fluids, we show excellent equilibrium between the produced gas and liquid phases is achieved. The GOR of a reservoir fluid is a key parameter in determining the equation of state of a crude oil. Equations of state that are commonly used in petroleum engineering and reservoir simulations describe the phase behaviour of a fluid at equilibrium state. Therefore, to accurately determine the coefficients of an equation of state, the produced gas and liquid phases have to be as close to the thermodynamic equilibrium as possible. In the examples presented here, the GORs measured with the microfluidic technique agreed with GOR values obtained from conventional methods. Furthermore, when compared to conventional methods, the microfluidic technique was simpler to perform, required less equipment, and yielded better repeatability.

Numerical investigation of shock induced bubble collapse in water

NASA Astrophysics Data System (ADS)

Apazidis, N.

2016-04-01

A semi-conservative, stable, interphase-capturing numerical scheme for shock propagation in heterogeneous systems is applied to the problem of shock propagation in liquid-gas systems. The scheme is based on the volume-fraction formulation of the equations of motion for liquid and gas phases with separate equations of state. The semi-conservative formulation of the governing equations ensures the absence of spurious pressure oscillations at the material interphases between liquid and gas. Interaction of a planar shock in water with a single spherical bubble as well as twin adjacent bubbles is investigated. Several stages of the interaction process are considered, including focusing of the transmitted shock within the deformed bubble, creation of a water-hammer shock as well as generation of high-speed liquid jet in the later stages of the process.

Computer code for gas-liquid two-phase vortex motions: GLVM

NASA Technical Reports Server (NTRS)

Yeh, T. T.

1986-01-01

A computer program aimed at the phase separation between gas and liquid at zero gravity, induced by vortex motion, is developed. It utilizes an explicit solution method for a set of equations describing rotating gas-liquid flows. The vortex motion is established by a tangential fluid injection. A Lax-Wendroff two-step (McCormack's) numerical scheme is used. The program can be used to study the fluid dynamical behavior of the rotational two-phase fluids in a cylindrical tank. It provides a quick/easy sensitivity test on various parameters and thus provides the guidance for the design and use of actual physical systems for handling two-phase fluids.

[Systematic evaluation of retention behavior of carbohydrates in hydrophilic interaction liquid chromatography].

PubMed

Fu, Qing; Wang, Jun; Liang, Tu; Xu, Xiaoyong; Jin, Yu

2013-11-01

A systematic evaluation of retention behavior of carbohydrates in hydrophilic interaction liquid chromatography (HILIC) was performed. The influences of mobile phase, stationary phase and buffer salt on the retention of carbohydrates were investigated. According to the results, the retention time of carbohydrates decreased as the proportion of acetonitrile in mobile phase decreased. Increased time of carbohydrates was observed as the concentration of buffer salt in mobile phase increased. The retention behavior of carbohydrates was also affected by organic solvent and HILIC stationary phase. Furthermore, an appropriate retention equation was used in HILIC mode. The retention equation lnk = a + blnC(B) + cC(B) could quantitatively describe the retention factors of carbohydrates of plant origin with good accuracy: the relative error of the predicted time to actual time was less than 0.3%. The evaluation results could provide guidance for carbohydrates to optimize the experimental conditions in HILIC method development especially for carbohydrate separation

Liquid-vapor phase equilibria and the thermodynamic properties of 2-methylpropanol- n-alkyl propanoate solutions

NASA Astrophysics Data System (ADS)

Suntsov, Yu. K.; Goryunov, V. A.; Chuikov, A. M.; Meshcheryakov, A. V.

2016-08-01

The boiling points of solutions of five binary systems are measured via ebulliometry in the pressure range of 2.05-103.3 kPa. Equilibrium vapor phase compositions, the values of the excess Gibbs energies, enthalpies, and entropies of solution of these systems are calculated. Patterns in the changes of phase equilibria and thermodynamic properties of solutions are established, depending on the compositions and temperatures of the systems. Liquid-vapor equilibria in the systems are described using the equations of Wilson and the NRTL (Non-Random Two-Liquid Model).

Electrical impedance imaging in two-phase, gas-liquid flows: 1. Initial investigation

NASA Technical Reports Server (NTRS)

Lin, J. T.; Ovacik, L.; Jones, O. C.

1991-01-01

The determination of interfacial area density in two-phase, gas-liquid flows is one of the major elements impeding significant development of predictive tools based on the two-fluid model. Currently, these models require coupling of liquid and vapor at interfaces using constitutive equations which do not exist in any but the most rudimentary form. Work described herein represents the first step towards the development of Electrical Impedance Computed Tomography (EICT) for nonintrusive determination of interfacial structure and evolution in such flows.

Applications of the Peng-Robinson Equation of State Using Mathematica

ERIC Educational Resources Information Center

Binous, Housam

2008-01-01

A single equation of state (EOS) such as the Peng-Robinson EOS can accurately describe both the liquid and vapor phase. We present several applications of this equation of state including adiabatic flash calculation, determination of the solubility of methanol in natural gas, and the calculation of high-pressure chemical equilibrium. The problems…

Building of Equations of State with Numerous Phase Transitions — Application to Bismuth

NASA Astrophysics Data System (ADS)

Heuzé, Olivier

2006-07-01

We propose an algorithm to build complete equation of state EOS including several solid/solid or solid/liquid phase transitions. Each phase has its own EOS and independent parameters. The phase diagram is deduced from the thermodynamic equilibrium assumption. Until now, such an approach was used in simple cases and limited to 2 or 3 phases. We have applied it in the general case to bismuth for which up to 13 phases have been identified. This study shows the great influence of binary mixtures and triple points properties in released isentropes after shock waves.

Sedimentation of a two-dimensional colloidal mixture exhibiting liquid-liquid and gas-liquid phase separation: a dynamical density functional theory study.

PubMed

Malijevský, Alexandr; Archer, Andrew J

2013-10-14

We present dynamical density functional theory results for the time evolution of the density distribution of a sedimenting model two-dimensional binary mixture of colloids. The interplay between the bulk phase behaviour of the mixture, its interfacial properties at the confining walls, and the gravitational field gives rise to a rich variety of equilibrium and non-equilibrium morphologies. In the fluid state, the system exhibits both liquid-liquid and gas-liquid phase separation. As the system sediments, the phase separation significantly affects the dynamics and we explore situations where the final state is a coexistence of up to three different phases. Solving the dynamical equations in two-dimensions, we find that in certain situations the final density profiles of the two species have a symmetry that is different from that of the external potentials, which is perhaps surprising, given the statistical mechanics origin of the theory. The paper concludes with a discussion on this.

New Equations for the Sublimation Pressure and Melting Pressure of H2O Ice Ih

NASA Astrophysics Data System (ADS)

Wagner, Wolfgang; Riethmann, Thomas; Feistel, Rainer; Harvey, Allan H.

2011-12-01

New reference equations, adopted by the International Association for the Properties of Water and Steam (IAPWS), are presented for the sublimation pressure and melting pressure of ice Ih as a function of temperature. These equations are based on input values derived from the phase-equilibrium condition between the IAPWS-95 scientific standard for thermodynamic properties of fluid H2O and the equation of state of H2O ice Ih adopted by IAPWS in 2006, making them thermodynamically consistent with the bulk-phase properties. Compared to the previous IAPWS formulations, which were empirical fits to experimental data, the new equations have significantly less uncertainty. The sublimation-pressure equation covers the temperature range from 50 K to the vapor-liquid-solid triple point at 273.16 K. The ice Ih melting-pressure equation describes the entire melting curve from 273.16 K to the ice Ih-ice III-liquid triple point at 251.165 K. For completeness, we also give the IAPWS melting-pressure equation for ice III, which is slightly adjusted to agree with the ice Ih melting-pressure equation at the corresponding triple point, and the unchanged IAPWS melting-pressure equations for ice V, ice VI, and ice VII.

Recent advances in two-phase flow numerics

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

Mahaffy, J.H.; Macian, R.

1997-07-01

The authors review three topics in the broad field of numerical methods that may be of interest to individuals modeling two-phase flow in nuclear power plants. The first topic is iterative solution of linear equations created during the solution of finite volume equations. The second is numerical tracking of macroscopic liquid interfaces. The final area surveyed is the use of higher spatial difference techniques.

Capillary hydrodynamics and transport processes during phase change in microscale systems

NASA Astrophysics Data System (ADS)

Kuznetsov, V. V.

2017-09-01

The characteristics of two-phase gas-liquid flow and heat transfer during flow boiling and condensing in micro-scale heat exchangers are discussed in this paper. The results of numerical simulation of the evaporating liquid film flowing downward in rectangular minichannel of the two-phase compact heat exchanger are presented and the peculiarities of microscale heat transport in annular flow with phase changes are discussed. Presented model accounts the capillarity induced transverse flow of liquid and predicts the microscale heat transport processes when the nucleate boiling becomes suppressed. The simultaneous influence of the forced convection, nucleate boiling and liquid film evaporation during flow boiling in plate-fin heat exchangers is considered. The equation for prediction of the flow boiling heat transfer at low flux conditions is presented and verified using experimental data.

Numerical Analysis of a Class of THM Coupled Model for Porous Materials

NASA Astrophysics Data System (ADS)

Liu, Tangwei; Zhou, Jingying; Lu, Hongzhi

2018-01-01

We consider the coupled models of the Thermo-hydro-mechanical (THM) problem for porous materials which arises in many engineering applications. Firstly, mathematical models of the THM coupled problem for porous materials were discussed. Secondly, for different cases, some numerical difference schemes of coupled model were constructed, respectively. Finally, aassuming that the original water vapour effect is neglectable and that the volume fraction of liquid phase and the solid phase are constants, the nonlinear equations can be reduced to linear equations. The discrete equations corresponding to the linear equations were solved by the Arnodli method.

SURFACTANT-ENHANCED SOLUBILIZATION OF RESIDUAL DODECANE IN SOIL COLUMNS - 2. MATHEMATICAL MODELING

EPA Science Inventory

A mathematical model is developed to describe surfactant-enhanced solubilization of nonaqueous-phase liquids (NAPLs) in porous media. The model incorporates aqueous-phase transport equations for organic and surfactant components as well as a mass balance for the organic phase. Ra...

SURFACTANT ENHANCED SOLUBILIZATION OF RESIDUAL DODECANE IN SOIL COLUMNS 1. MATHEMATICAL MODELING

EPA Science Inventory

A mathematical model is developed to describe surfactant enhanced solubilization of nonaqueous phase liquids (NAPLS) in porous media. he model incorporates aqueous phase transport equations for organic and surfactant components as well as a mass balance on the organic phase. ate-...

Phase holdups in three-phase fluidized beds in the presence of disc promoter

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

Murty, M.S.N.; Ramesh, K.V.; Venkateswarlu, P.

2011-02-15

Three-phase fluidized beds are found to have wide applications in process industries. The present investigation essentially comprises of the studies on gas holdup, liquid holdup and bed porosity in three-phase fluidized beds with coaxially placed disc promoter. Holdup data were obtained from bed expansion and pressure drop measurements. Analysis of the data was done to elucidate the effects of dynamic and geometric parameters on gas holdup, liquid holdup and bed porosity. Data were correlated and useful equations were obtained from empirical modeling. (author)

Improved thermal lattice Boltzmann model for simulation of liquid-vapor phase change

NASA Astrophysics Data System (ADS)

Li, Qing; Zhou, P.; Yan, H. J.

2017-12-01

In this paper, an improved thermal lattice Boltzmann (LB) model is proposed for simulating liquid-vapor phase change, which is aimed at improving an existing thermal LB model for liquid-vapor phase change [S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012), 10.1016/j.ijheatmasstransfer.2012.04.037]. First, we emphasize that the replacement of ∇ .(λ ∇ T ) /∇.(λ ∇ T ) ρ cV ρ cV with ∇ .(χ ∇ T ) is an inappropriate treatment for diffuse interface modeling of liquid-vapor phase change. Furthermore, the error terms ∂t 0(T v ) +∇ .(T vv ) , which exist in the macroscopic temperature equation recovered from the previous model, are eliminated in the present model through a way that is consistent with the philosophy of the LB method. Moreover, the discrete effect of the source term is also eliminated in the present model. Numerical simulations are performed for droplet evaporation and bubble nucleation to validate the capability of the model for simulating liquid-vapor phase change. It is shown that the numerical results of the improved model agree well with those of a finite-difference scheme. Meanwhile, it is found that the replacement of ∇ .(λ ∇ T ) /∇ .(λ ∇ T ) ρ cV ρ cV with ∇ .(χ ∇ T ) leads to significant numerical errors and the error terms in the recovered macroscopic temperature equation also result in considerable errors.

Unveiling the relationships among the viscosity equations of glass liquids and colloidal suspensions for obtaining universal equations with the generic free volume concept.

PubMed

Hao, Tian

2015-09-14

The underlying relationships among viscosity equations of glass liquids and colloidal suspensions are explored with the aid of free volume concept. Viscosity equations of glass liquids available in literature are focused and found to have a same physical basis but different mathematical expressions for the free volume. The glass transitions induced by temperatures in glass liquids and the percolation transition induced by particle volume fractions in colloidal suspensions essentially are a second order phase transition: both those two transitions could induce the free volume changes, which in turn determines how the viscosities are going to change with temperatures and/or particle volume fractions. Unified correlations of the free volume to both temperatures and particle volume fractions are thus proposed. The resulted viscosity equations are reducible to many popular viscosity equations currently widely used in literature; those equations should be able to cover many different types of materials over a wide temperature range. For demonstration purpose, one of the simplified versions of those newly developed equations is compared with popular viscosity equations and the experimental data: it can well fit the experimental data over a wide temperature range. The current work reveals common physical grounds among various viscosity equations, deepening our understanding on viscosity and unifying the free volume theory across many different systems.

Phase equilibrium measurements on twelve binary mixtures

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

Giles, N.F.; Wilson, H.L.; Wilding, W.V.

1996-11-01

Phase equilibrium measurements have been performed on twelve binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following binary systems at two temperatures each: ethanethiol + propylene; nitrobenzene + methanol; pyridine + ethyl acetate; octane + tert-amyl methyl ether; diisopropyl ether + butane; 1,3-dichloro-2-propanol + epichlorohydrin; 2,3-dichloro-1-propanol + epichlorohydrin; 2,3-epoxy-1-propanol + epichlorohydrin; 3-chloro-1,2-propanediol + epichlorohydrin; methanol + hydrogen cyanide. For these systems, equilibrium vapor and liquid phase compositions were derived from the PTx data using the Soave equation of state to represent the vapor phase and the Wilson, NRTL, or Redlich-Kister activity coefficient model tomore » represent the liquid phase. The infinite dilution activity coefficient of methylamine in N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone-rich half of the binary. Liquid-liquid equilibrium studies were made on the triethylene glycol + 1-pentene system at two temperatures by directly analyzing samples taken from each liquid phase.« less

Restraint of Liquid Jets by Surface Tension in Microgravity Modeled

NASA Technical Reports Server (NTRS)

Chato, David J.

2001-01-01

Tension in Microgravity Modeled Microgravity poses many challenges to the designer of spacecraft tanks. Chief among these are the lack of phase separation and the need to supply vapor-free liquid or liquidfree vapor to the spacecraft processes that require fluid. One of the principal problems of phase separation is the creation of liquid jets. A jet can be created by liquid filling, settling of the fluid to one end of the tank, or even closing a valve to stop the liquid flow. Anyone who has seen a fountain knows that jets occur in normal gravity also. However, in normal gravity, the gravity controls and restricts the jet flow. In microgravity, with gravity largely absent, jets must be contained by surface tension forces. Recent NASA experiments in microgravity (Tank Pressure Control Experiment, TPCE, and Vented Tank Pressure Experiment, VTRE) resulted in a wealth of data about jet behavior in microgravity. VTRE was surprising in that, although it contained a complex geometry of baffles and vanes, the limit on liquid inflow was the emergence of a liquid jet from the top of the vane structure. Clearly understanding the restraint of liquid jets by surface tension is key to managing fluids in low gravity. To model this phenomenon, we need a numerical method that can track the fluid motion and the surface tension forces. The fluid motion is modeled with the Navier-Stokes equation formulated for low-speed incompressible flows. The quantities of velocity and pressure are placed on a staggered grid, with velocity being tracked at cell faces and pressure at cell centers. The free surface is tracked via the introduction of a color function that tracks liquid as 1/2 and gas as -1/2. A phase model developed by Jacqmin is used. This model converts the discrete surface tension force into a barrier function that peaks at the free surface and decays rapidly. Previous attempts at this formulation have been criticized for smearing the interface. However, by sharpening the phase function, double gridding the fluid function, and using a higher order solution for the fluid function, interface smearing is avoided. These equations can be rewritten as two coupled Poisson equations that also include the velocity. The method of solution is as follows: first, the phase equations are solved from this solution, a velocity field is generated, then a successive overrelaxation scheme is used to solve for a pressure field consistent with the velocity solution. After the code was implemented in axisymmetric form and verified by several test cases, the drop tower runs of Aydelott were modeled. The model handed the free-surface deformation quite nicely, even to the point of modeling geyser growth in the regime where the free surface was no longer restrained. A representative run is shown.

Energy conservation and H theorem for the Enskog-Vlasov equation

NASA Astrophysics Data System (ADS)

Benilov, E. S.; Benilov, M. S.

2018-06-01

The Enskog-Vlasov (EV) equation is a widely used semiphenomenological model of gas-liquid phase transitions. We show that it does not generally conserve energy, although there exists a restriction on its coefficients for which it does. Furthermore, if an energy-preserving version of the EV equation satisfies an H theorem as well, it can be used to rigorously derive the so-called Maxwell construction which determines the parameters of liquid-vapor equilibria. Finally, we show that the EV model provides an accurate description of the thermodynamics of noble fluids, and there exists a version simple enough for use in applications.

Vapor-liquid phase equilibria of potassium chloride-water mixtures: Equation-of-state representation for KCl-H2O and NaCl-H2O

USGS Publications Warehouse

Hovey, J.K.; Pitzer, Kenneth S.; Tanger, J.C.; Bischoff, J.L.; Rosenbauer, R.J.

1990-01-01

Measurements of isothermal vapor-liquid compositions for KCl-H2O as a function of pressure are reported. An equation of state, which was originally proposed by Pitzer and was improved and used by Tanger and Pitzer to fit the vapor-liquid coexistence surface for NaCl-H2O, has been used for representation of the KCl-H2O system from 300 to 410??C. Improved parameters are also reported for NaCl-H2O from 300 to 500??C. ?? 1990 American Chemical Society.

Development of an Efficient Meso- scale Multi-phase Flow Solver in Nuclear Applications

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

Lee, Taehun

2015-10-20

The proposed research aims at formulating a predictive high-order Lattice Boltzmann Equation for multi-phase flows relevant to nuclear energy related application - namely, saturated and sub-cooled boiling in reactors, and liquid- liquid mixing and extraction for fuel cycle separation. An efficient flow solver will be developed based on the Finite Element based Lattice Boltzmann Method (FE- LBM), accounting for phase-change heat transfer and capable of treating multiple phases over length scales from the submicron to the meter. A thermal LBM will be developed in order to handle adjustable Prandtl number, arbitrary specific heat ratio, a wide range of temperature variations,more » better numerical stability during liquid-vapor phase change, and full thermo-hydrodynamic consistency. Two-phase FE-LBM will be extended to liquid–liquid–gas multi-phase flows for application to high-fidelity simulations building up from the meso-scale up to the equipment sub-component scale. While several relevant applications exist, the initial applications for demonstration of the efficient methods to be developed as part of this project include numerical investigations of Critical Heat Flux (CHF) phenomena in nuclear reactor fuel bundles, and liquid-liquid mixing and interfacial area generation for liquid-liquid separations. In addition, targeted experiments will be conducted for validation of this advanced multi-phase model.« less

Calculation of Linear Stability of a Stratified Gas-Liquid Flow in an Inclined Plane Channel

NASA Astrophysics Data System (ADS)

Trifonov, Yu. Ya.

2018-01-01

Linear stability of liquid and gas counterflows in an inclined channel is considered. The full Navier-Stokes equations for both phases are linearized, and the dynamics of periodic disturbances is determined by means of solving a spectral problem in wide ranges of Reynolds numbers for the liquid and vapor velocity. Two unstable modes are found in the examined ranges: surface mode (corresponding to the Kapitsa waves at small velocities of the gas) and shear mode in the gas phase. The wave length and the phase velocity of neutral disturbances of both modes are calculated as functions of the Reynolds number for the liquid. It is shown that these dependences for the surface mode are significantly affected by the gas velocity.

Comparison study on the calculation formula of evaporation mass flux through the plane vapour-liquid interface

NASA Astrophysics Data System (ADS)

Zhang, L.; Li, Y. R.; Zhou, L. Q.; Wu, C. M.

2017-11-01

In order to understand the influence of various factors on the evaporation rate on the vapor-liquid interface, the evaporation process of water in pure steam environment was calculated based on the statistical rate theory (SRT), and the results were compared with those from the traditional Hertz-Knudsen equation. It is found that the evaporation rate on the vapor-liquid interface increases with the increase of evaporation temperature and evaporation temperature difference and the decrease of vapor pressure. When the steam is in a superheated state, even if the temperature of the liquid phase is lower than that of the vapor phase, the evaporation may also occur on the vapor-liquid interface; at this time, the absolute value of the critical temperature difference for occurring evaporation decreases with the increase of vapor pressure. When the evaporation temperature difference is smaller, the theoretical calculation results based on the SRT are basically the same as the predicated results from the Hertz-Knudsen equation; but the deviation between them increases with the increase of temperature difference.

Equation of state of solid, liquid and gaseous tantalum from first principles

DOE PAGES

Miljacic, Ljubomir; Demers, Steven; Hong, Qi-Jun; ...

2015-09-18

Here, we present ab initio calculations of the phase diagram and the equation of state of Ta in a wide range of volumes and temperatures, with volumes from 9 to 180 Å 3/atom, temperature as high as 20000 K, and pressure up to 7 Mbars. The calculations are based on first principles, in combination with techniques of molecular dynamics, thermodynamic integration, and statistical modeling. Multiple phases are studied, including the solid, fluid, and gas single phases, as well as two-phase coexistences. We calculate the critical point by direct molecular dynamics sampling, and extend the equation of state to very lowmore » density through virial series fitting. The accuracy of the equation of state is assessed by comparing both the predicted melting curve and the critical point with previous experimental and theoretical investigations.« less

About the Shape of the Melting Line as a Possible Precursor of a Liquid-Liquid Phase Transition

NASA Astrophysics Data System (ADS)

Imre, Attila R.; Rzoska, Sylwester J.

Several simple, non-mesogenic liquids can exists in two or more different liquid forms. When the liquid-liquid line, separating two liquid forms, meets the melting line, one can expect some kind of break on the melting line, caused by the different freezing/melting behaviour of the two liquid forms. Unfortunately recently several researchers are using this vein of thinking in reverse; seeing some irregularity on the melting line, they will expect a break and the appearance of a liquid-liquid line. In this short paper, we are going to show, that in the case of the high-pressure nitrogen studied recently by Mukherjee and Boehler, the high-pressure data can be easily described by a smooth, break-free function, the modified Simon-Glatzel equation. In this way, the break, suggested by them and consequently the suggested appearance of a new liquid phase of the nitrogen might be artefacts.

On a partial differential equation method for determining the free energies and coexisting phase compositions of ternary mixtures from light scattering data.

PubMed

Ross, David S; Thurston, George M; Lutzer, Carl V

2008-08-14

In this paper we present a method for determining the free energies of ternary mixtures from light scattering data. We use an approximation that is appropriate for liquid mixtures, which we formulate as a second-order nonlinear partial differential equation. This partial differential equation (PDE) relates the Hessian of the intensive free energy to the efficiency of light scattering in the forward direction. This basic equation applies in regions of the phase diagram in which the mixtures are thermodynamically stable. In regions in which the mixtures are unstable or metastable, the appropriate PDE is the nonlinear equation for the convex hull. We formulate this equation along with continuity conditions for the transition between the two equations at cloud point loci. We show how to discretize this problem to obtain a finite-difference approximation to it, and we present an iterative method for solving the discretized problem. We present the results of calculations that were done with a computer program that implements our method. These calculations show that our method is capable of reconstructing test free energy functions from simulated light scattering data. If the cloud point loci are known, the method also finds the tie lines and tie triangles that describe thermodynamic equilibrium between two or among three liquid phases. A robust method for solving this PDE problem, such as the one presented here, can be a basis for optical, noninvasive means of characterizing the thermodynamics of multicomponent mixtures.

Diffusion of Charged Species in Liquids

NASA Astrophysics Data System (ADS)

Del Río, J. A.; Whitaker, S.

2016-11-01

In this study the laws of mechanics for multi-component systems are used to develop a theory for the diffusion of ions in the presence of an electrostatic field. The analysis begins with the governing equation for the species velocity and it leads to the governing equation for the species diffusion velocity. Simplification of this latter result provides a momentum equation containing three dominant forces: (a) the gradient of the partial pressure, (b) the electrostatic force, and (c) the diffusive drag force that is a central feature of the Maxwell-Stefan equations. For ideal gas mixtures we derive the classic Nernst-Planck equation. For liquid-phase diffusion we encounter a situation in which the Nernst-Planck contribution to diffusion differs by several orders of magnitude from that obtained for ideal gases.

Diffusion of Charged Species in Liquids.

PubMed

Del Río, J A; Whitaker, S

2016-11-04

In this study the laws of mechanics for multi-component systems are used to develop a theory for the diffusion of ions in the presence of an electrostatic field. The analysis begins with the governing equation for the species velocity and it leads to the governing equation for the species diffusion velocity. Simplification of this latter result provides a momentum equation containing three dominant forces: (a) the gradient of the partial pressure, (b) the electrostatic force, and (c) the diffusive drag force that is a central feature of the Maxwell-Stefan equations. For ideal gas mixtures we derive the classic Nernst-Planck equation. For liquid-phase diffusion we encounter a situation in which the Nernst-Planck contribution to diffusion differs by several orders of magnitude from that obtained for ideal gases.

Diffusion of Charged Species in Liquids

PubMed Central

del Río, J. A.; Whitaker, S.

2016-01-01

In this study the laws of mechanics for multi-component systems are used to develop a theory for the diffusion of ions in the presence of an electrostatic field. The analysis begins with the governing equation for the species velocity and it leads to the governing equation for the species diffusion velocity. Simplification of this latter result provides a momentum equation containing three dominant forces: (a) the gradient of the partial pressure, (b) the electrostatic force, and (c) the diffusive drag force that is a central feature of the Maxwell-Stefan equations. For ideal gas mixtures we derive the classic Nernst-Planck equation. For liquid-phase diffusion we encounter a situation in which the Nernst-Planck contribution to diffusion differs by several orders of magnitude from that obtained for ideal gases. PMID:27811959

A finite element code for modelling tracer transport in a non-isothermal two-phase flow system for CO2 geological storage characterization

NASA Astrophysics Data System (ADS)

Tong, F.; Niemi, A. P.; Yang, Z.; Fagerlund, F.; Licha, T.; Sauter, M.

2011-12-01

This paper presents a new finite element method (FEM) code for modeling tracer transport in a non-isothermal two-phase flow system. The main intended application is simulation of the movement of so-called novel tracers for the purpose of characterization of geologically stored CO2 and its phase partitioning and migration in deep saline formations. The governing equations are based on the conservation of mass and energy. Among the phenomena accounted for are liquid-phase flow, gas flow, heat transport and the movement of the novel tracers. The movement of tracers includes diffusion and the advection associated with the gas and liquid flow. The temperature, gas pressure, suction, concentration of tracer in liquid phase and concentration of tracer in gas phase are chosen as the five primary variables. Parameters such as the density, viscosity, thermal expansion coefficient are expressed in terms of the primary variables. The governing equations are discretized in space using the Galerkin finite element formulation, and are discretized in time by one-dimensional finite difference scheme. This leads to an ill-conditioned FEM equation that has many small entries along the diagonal of the non-symmetric coefficient matrix. In order to deal with the problem of non-symmetric ill-conditioned matrix equation, special techniques are introduced . Firstly, only nonzero elements of the matrix need to be stored. Secondly, it is avoided to directly solve the whole large matrix. Thirdly, a strategy has been used to keep the diversity of solution methods in the calculation process. Additionally, an efficient adaptive mesh technique is included in the code in order to track the wetting front. The code has been validated against several classical analytical solutions, and will be applied for simulating the CO2 injection experiment to be carried out at the Heletz site, Israel, as part of the EU FP7 project MUSTANG.

3-D Numerical Simulation for Gas-Liquid Two-Phase Flow in Aeration Tank

NASA Astrophysics Data System (ADS)

Xue, R.; Tian, R.; Yan, S. Y.; Li, S.

In the crafts of activated sludge treatment, oxygen supply and the suspending state of activated sludge are primary factors to keep biochemistry process carrying on normally. However, they are all controlled by aeration. So aeration is crucial. The paper focus on aeration, use CFD software to simulate the field of aeration tank which is designed by sludge load method. The main designed size of aeration tank is: total volume: 20 000 m3; corridor width: 8m; total length of corridors: 139m; number of corridors: 3; length of one single corridor: 48m; effective depth: 4.5m; additional depth: 0.5m. According to the similarity theory, a geometrical model is set up in proportion of 10:1. The way of liquid flow is submerge to avoid liquid flow out directly. The grid is plotted by dividing the whole computational area into two parts. The bottom part which contains gas pipe and gas exit hole and the above part which is the main area are plotted by tetrahedron and hexahedron respectively. In boundary conditions, gas is defined as the primary-phase, and liquid is defined as the secondary-phase. Choosing mixture model, two-phase flow field of aeration tank is simulated by solved the Continuity equation for the mixture, Momentum equation for the mixture, Volume fraction equation for the secondary phases and Relative velocity formula when gas velocity is 10m/s, 20m/s, 30m/s. what figure shows is the contour of velocity magnitude for the mixture phase when gas velocity is 20m/s. Through analysis, the simulation tendency is agreed with actual running of aeration tank. It is feasible to use mixture model to simulate flow field of aeration tank by fluent software. According to the simulation result, the better velocity of liquid or gas (the quantity of inlet air) can be chosen by lower cost, and also the performance of aeration tank can be forecast. It will be helpful for designing and operation.

Empirical equations for viscosity and specific heat capacity determination of paraffin PCM and fatty acid PCM

NASA Astrophysics Data System (ADS)

Barreneche, C.; Ferrer, G.; Palacios, A.; Solé, A.; Inés Fernández, A.; Cabeza, L. F.

2017-10-01

Phase change materials (PCM) used in thermal energy storage (TES) systems have been presented, over recent years, as one of the most effective options in energy storage. Paraffin and fatty acids are some of the most used PCM in TES systems, as they have high phase change enthalpy and in addition they do not present subcooling nor hysteresis and have proper cycling stability. The simulations and design of TES systems require the knowledge of the thermophysical properties of PCM. Thermal conductivity, viscosity, specific heat capacity (Cp) can be experimentally determined, but these are material and time consuming tasks. To avoid or to reduce them, and to have reliable data without the need of experimentation, thermal properties can be calculated by empirical equations. In this study, five different equations are given to calculate the viscosity and specific heat capacity of fatty acid PCM and paraffin PCM. Two of these equations concern, respectively, the empirical calculation of the viscosity and liquid Cp of the whole paraffin PCM family, while the other three equations presented are for the corresponding calculation of viscosity, solid Cp, liquid Cp of the whole fatty acid family of PCM. Therefore, this study summarize the work performed to obtain the main empirical equations to measure the above mentioned properties for whole fatty acid PCM family and whole paraffin PCM family. Moreover, empirical equations have been obtained to calculate these properties for other materials of these PCM groups and these empirical equations can be extrapolated for PCM with higher or lower phase change temperatures within a lower relative error 4%.

Visualizing monolayers with a water-soluble fluorophore to quantify adsorption, desorption, and the double layer.

PubMed

Shieh, Ian C; Zasadzinski, Joseph A

2015-02-24

Contrast in confocal microscopy of phase-separated monolayers at the air-water interface can be generated by the selective adsorption of water-soluble fluorescent dyes to disordered monolayer phases. Optical sectioning minimizes the fluorescence signal from the subphase, whereas convolution of the measured point spread function with a simple box model of the interface provides quantitative assessment of the excess dye concentration associated with the monolayer. Coexisting liquid-expanded, liquid-condensed, and gas phases could be visualized due to differential dye adsorption in the liquid-expanded and gas phases. Dye preferentially adsorbed to the liquid-disordered phase during immiscible liquid-liquid phase coexistence, and the contrast persisted through the critical point as shown by characteristic circle-to-stripe shape transitions. The measured dye concentration in the disordered phase depended on the phase composition and surface pressure, and the dye was expelled from the film at the end of coexistence. The excess concentration of a cationic dye within the double layer adjacent to an anionic phospholipid monolayer was quantified as a function of subphase ionic strength, and the changes in measured excess agreed with those predicted by the mean-field Gouy-Chapman equations. This provided a rapid and noninvasive optical method of measuring the fractional dissociation of lipid headgroups and the monolayer surface potential.

Electrically Tilted Liquid Crystal Display Mode for High Speed Operation

NASA Astrophysics Data System (ADS)

Gwag, Jin Seog; Kim, Jae Chang; Yoon, Tae-Hoon

2006-09-01

To develop liquid crystal displays suitable for moving picture, a liquid crystal display mode having an electrically tilted phase is proposed. This is realized by initially having a tilted liquid crystal with low bias voltage. We found that its measured response time is in good agreement with numerical calculation obtained using the Erickson-Leslie equation. The falling times were smaller than 10 ms with conventional driving and 6 ms with overdriving.

A Theoretical Study of Love Wave Sensors Based on ZnO–Glass Layered Structures for Application to Liquid Environments

PubMed Central

Caliendo, Cinzia; Hamidullah, Muhammad

2016-01-01

The propagation of surface acoustic Love modes along ZnO/glass-based structures was modeled and analysed with the goal of designing a sensor able to detect changes in the environmental parameters, such as liquid viscosity changes and minute amounts of mass supported in the viscous liquid medium. Love mode propagation was modeled by numerically solving the system of coupled electro-mechanical field equations and Navier–Stokes equations. The phase and group velocities and the attenuation of the acoustic wave propagating along the 30° tilted c-axis ZnO/glass structure contacting a viscous non-conductive liquid were calculated for different ZnO guiding layer thicknesses, added mass thicknesses, and liquid viscosity and density. The three sensor responses, i.e., the wave phase and group velocity, and attenuation changes are calculated for different environmental parameters and related to the sensor velocity and attenuation sensitivities. The resulted sensitivities to liquid viscosity and added mass were optimized by adjusting the ZnO guiding layer thickness corresponding to a sensitivity peak. The present analysis is valuable for the manufacture and application of the ZnO-glass structure Love wave sensors for the detection of liquid properties, such as viscosity, density and mass anchored to the sensor surface. PMID:27918419

Theoretical and computational analyses of LNG evaporator

NASA Astrophysics Data System (ADS)

Chidambaram, Palani Kumar; Jo, Yang Myung; Kim, Heuy Dong

2017-04-01

Theoretical and numerical analysis on the fluid flow and heat transfer inside a LNG evaporator is conducted in this work. Methane is used instead of LNG as the operating fluid. This is because; methane constitutes over 80% of natural gas. The analytical calculations are performed using simple mass and energy balance equations. The analytical calculations are made to assess the pressure and temperature variations in the steam tube. Multiphase numerical simulations are performed by solving the governing equations (basic flow equations of continuity, momentum and energy equations) in a portion of the evaporator domain consisting of a single steam pipe. The flow equations are solved along with equations of species transport. Multiphase modeling is incorporated using VOF method. Liquid methane is the primary phase. It vaporizes into the secondary phase gaseous methane. Steam is another secondary phase which flows through the heating coils. Turbulence is modeled by a two equation turbulence model. Both the theoretical and numerical predictions are seen to match well with each other. Further parametric studies are planned based on the current research.

Numerical method of lines for the relaxational dynamics of nematic liquid crystals.

PubMed

Bhattacharjee, A K; Menon, Gautam I; Adhikari, R

2008-08-01

We propose an efficient numerical scheme, based on the method of lines, for solving the Landau-de Gennes equations describing the relaxational dynamics of nematic liquid crystals. Our method is computationally easy to implement, balancing requirements of efficiency and accuracy. We benchmark our method through the study of the following problems: the isotropic-nematic interface, growth of nematic droplets in the isotropic phase, and the kinetics of coarsening following a quench into the nematic phase. Our results, obtained through solutions of the full coarse-grained equations of motion with no approximations, provide a stringent test of the de Gennes ansatz for the isotropic-nematic interface, illustrate the anisotropic character of droplets in the nucleation regime, and validate dynamical scaling in the coarsening regime.

Modelling mass transfer during venting/soil vapour extraction: Non-aqueous phase liquid/gas mass transfer coefficient estimation

NASA Astrophysics Data System (ADS)

Esrael, D.; Kacem, M.; Benadda, B.

2017-07-01

We investigate how the simulation of the venting/soil vapour extraction (SVE) process is affected by the mass transfer coefficient, using a model comprising five partial differential equations describing gas flow and mass conservation of phases and including an expression accounting for soil saturation conditions. In doing so, we test five previously reported quations for estimating the non-aqueous phase liquid (NAPL)/gas initial mass transfer coefficient and evaluate an expression that uses a reference NAPL saturation. Four venting/SVE experiments utilizing a sand column are performed with dry and non-saturated sand at low and high flow rates, and the obtained experimental results are subsequently simulated, revealing that hydrodynamic dispersion cannot be neglected in the estimation of the mass transfer coefficient, particularly in the case of low velocities. Among the tested models, only the analytical solution of a convection-dispersion equation and the equation proposed herein are suitable for correctly modelling the experimental results, with the developed model representing the best choice for correctly simulating the experimental results and the tailing part of the extracted gas concentration curve.

A study of the liquid-vapor phase change of mercury based on irreversible thermodynamics.

NASA Technical Reports Server (NTRS)

Adt, R. R., Jr.; Hatsopoulos, G. N.; Bornhorst, W. J.

1972-01-01

The object of this work is to determine the transport coefficients which appear in linear irreversible-thermodynamic rate equations of a phase change. An experiment which involves the steady-state evaporation of mercury was performed to measure the principal transport coefficient appearing in the mass-rate equation and the coupling transport coefficient appearing in both the mass-rate equation and the energy-rate equation. The principal transport coefficient sigma, usually termed the 'condensation' or 'evaporation' coefficient, is found to be approximately 0.9, which is higher than that measured previously in condensation-of-mercury experiments. The experimental value of the coupling coefficient K does not agree with the value predicted from Schrage's kinetic analysis of the phase change. A modified kinetic analysis in which the Onsager reciprocal law and the conservation laws are invoked is presented which removes this discrepancy but which shows that the use of Schrage's equation for predicting mass rates of phase change is a good approximation.

Acquisition and correlation of cryogenic nitrogen mass flow data through a multiple orifice Joule-Thomson device

NASA Astrophysics Data System (ADS)

Papell, S. Stephen; Saiyed, Naseem H.; Nyland, Ted W.

1990-05-01

Liquid nitrogen mass flow rate, pressure drop, and temperature drop data were obtained for a series of multiple orifice Joule-Thomson devices, known as Visco Jets, over a wide range of flow resistance. The test rig used to acquire the data was designed to minimize heat transfer so that fluid expansion through the Visco Jets would be isenthalpic. The data include a range of fluid inlet pressures from 30 to 60 psia, fluid inlet temperatures from 118 to 164 R, outlet pressures from 2.8 to 55.8 psia, outlet temperatures from 117 to 162 R and flow rate from 0.04 to 4.0 lbm/hr of nitrogen. A flow rate equation supplied by the manufacturer was found to accurately predict single-phase (noncavitating) liquid nitrogen flow through the Visco Jets. For cavitating flow, the manufacturer's equation was found to be inaccurate. Greatly improved results were achieved with a modified version of the single-phase equation. The modification consists of a multiplication factor to the manufacturer's equation equal to one minus the downstream quality on an isenthalpic expansion of the fluid across the Visco Jet. For a range of flow resistances represented by Visco Jet Lohm ratings between 17,600 and 80,000, 100 percent of the single-phase data and 85 percent of the two-phase data fall within + or - 10 percent of predicted values.

Investigating gas-phase defect formation in late-stage solidification using a novel phase-field crystal alloy model

NASA Astrophysics Data System (ADS)

Wang, Nan; Smith, Nathan; Provatas, Nikolas

2017-09-01

We study late-stage solidification and the associated formation of defects in alloy materials using a novel model based on the phase-field-crystal technique. It is shown that our model successfully captures several important physical phenomena that occur in the late stages of solidification, including solidification shrinkage, liquid cavitation and microsegregation, all in a single framework. By examining the interplay of solidification shrinkage and solute segregation, this model reveals that the formation of gas pore defects at the late stage of solidification can lead to nucleation of second phase solid particles due to solute enrichment in the eutectic liquid driven by gas-phase nucleation and growth. We also predict a modification of the Gulliver-Scheil equation in the presence of gas pockets in confined liquid pools.

Thermocouple psychrometry

USGS Publications Warehouse

Andraski, Brian J.; Scanlon, Bridget R.; Dane, Jacob H.; Topp, G. Clarke

2002-01-01

Thermocouple psychrometry is a technique that infers the water potential of the liquid phase of a sample from measurements within the vapor phase that is in equilibrium with the sample. The theoretical relation between water potential of the liquid phase and relative humidity of the vapor phase is given by the Kelvin equation Ψ = energy/volume = (RT/Vw) ln(p/po) [3.2.3–1]where ψ is water potential (sum of matric and osmotic potential, MPa), R is the universal gas constant (8.314 × 10-6 MJ mol-1 K-1), T is temperature (K), Vw is molar volume of water (1.8 × 10-5 m3 mol-1), and p/po is relative humidity expressed as a fraction where p is actual vapor pressure of air in equilibrium with the liquid phase (MPa) and po is saturation vapor pressure (MPa) at T.

Predicting the Fluid-Phase Behavior of Aqueous Solutions of ELP (VPGVG) Sequences Using SAFT-VR.

PubMed

Zhao, Binwu; Lindeboom, Tom; Benner, Steven; Jackson, George; Galindo, Amparo; Hall, Carol K

2017-10-24

The statistical associating fluid theory for potentials of variable range (SAFT-VR) is used to predict the fluid phase behavior of elastin-like polypeptide (ELP) sequences in aqueous solution with special focus on the loci of lower critical solution temperatures (LCSTs). A SAFT-VR model for these solutions is developed following a coarse-graining approach combining information from atomistic simulations and from previous SAFT models for previously reported relevant systems. Constant-pressure temperature-composition phase diagrams are determined for solutions of (VPGVG) n sequences + water with n = 1 to 300. The SAFT-VR equation of state lends itself to the straightforward calculation of phase boundaries so that complete fluid-phase equilibria can be calculated efficiently. A broad range of thermodynamic conditions of temperature and pressure are considered, and regions of vapor-liquid and liquid-liquid coexistence, including LCSTs, are found. The calculated phase boundaries at low concentrations match those measured experimentally. The temperature-composition phase diagrams of the aqueous ELP solutions at low pressure (0.1 MPa) are similar to those of types V and VI phase behavior in the classification of Scott and van Konynenburg. An analysis of the high-pressure phase behavior confirms, however, that a closed-loop liquid-liquid immiscibility region, separate from the gas-liquid envelope, is present for aqueous solutions of (VPGVG) 30 ; such a phase diagram is typical of type VI phase behavior. ELPs with shorter lengths exhibit both liquid-liquid and gas-liquid regions, both of which become less extensive as the chain length of the ELP is decreased. The strength of the hydrogen-bonding interaction is also found to affect the phase diagram of the (VPGVG) 30 system in that the liquid-liquid and gas-liquid regions expand as the hydrogen-bonding strength is decreased and shrink as it is increased. The LCSTs of the mixtures are seen to decrease as the ELP chain length is increased.

Part 1 of a Computational Study of a Drop-Laden Mixing Layer

NASA Technical Reports Server (NTRS)

Okong'o, Nora A.; Bellan, Josette

2004-01-01

This first of three reports on a computational study of a drop-laden temporal mixing layer presents the results of direct numerical simulations (DNS) of well-resolved flow fields and the derivation of the large-eddy simulation (LES) equations that would govern the larger scales of a turbulent flow field. The mixing layer consisted of two counterflowing gas streams, one of which was initially laden with evaporating liquid drops. The gas phase was composed of two perfect gas species, the carrier gas and the vapor emanating from the drops, and was computed in an Eulerian reference frame, whereas each drop was tracked individually in a Lagrangian manner. The flow perturbations that were initially imposed on the layer caused mixing and eventual transition to turbulence. The DNS database obtained included transitional states for layers with various liquid mass loadings. For the DNS, the gas-phase equations were the compressible Navier-Stokes equations for conservation of momentum and additional conservation equations for total energy and species mass. These equations included source terms representing the effect of the drops on the mass, momentum, and energy of the gas phase. From the DNS equations, the expression for the irreversible entropy production (dissipation) was derived and used to determine the dissipation due to the source terms. The LES equations were derived by spatially filtering the DNS set and the magnitudes of the terms were computed at transitional states, leading to a hierarchy of terms to guide simplification of the LES equations. It was concluded that effort should be devoted to the accurate modeling of both the subgridscale fluxes and the filtered source terms, which were the dominant unclosed terms appearing in the LES equations.

DYNAMIC MODELING STRATEGY FOR FLOW REGIME TRANSITION IN GAS-LIQUID TWO-PHASE FLOWS

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

X. Wang; X. Sun; H. Zhao

In modeling gas-liquid two-phase flows, the concept of flow regime has been used to characterize the global interfacial structure of the flows. Nearly all constitutive relations that provide closures to the interfacial transfers in two-phase flow models, such as the two-fluid model, are often flow regime dependent. Currently, the determination of the flow regimes is primarily based on flow regime maps or transition criteria, which are developed for steady-state, fully-developed flows and widely applied in nuclear reactor system safety analysis codes, such as RELAP5. As two-phase flows are observed to be dynamic in nature (fully-developed two-phase flows generally do notmore » exist in real applications), it is of importance to model the flow regime transition dynamically for more accurate predictions of two-phase flows. The present work aims to develop a dynamic modeling strategy for determining flow regimes in gas-liquid two-phase flows through the introduction of interfacial area transport equations (IATEs) within the framework of a two-fluid model. The IATE is a transport equation that models the interfacial area concentration by considering the creation and destruction of the interfacial area, such as the fluid particle (bubble or liquid droplet) disintegration, boiling and evaporation; and fluid particle coalescence and condensation, respectively. For the flow regimes beyond bubbly flows, a two-group IATE has been proposed, in which bubbles are divided into two groups based on their size and shape (which are correlated), namely small bubbles and large bubbles. A preliminary approach to dynamically identifying the flow regimes is provided, in which discriminators are based on the predicted information, such as the void fraction and interfacial area concentration of small bubble and large bubble groups. This method is expected to be applied to computer codes to improve their predictive capabilities of gas-liquid two-phase flows, in particular for the applications in which flow regime transition occurs.« less

A combined Eulerian-volume of fraction-Lagrangian method for atomization simulation

NASA Technical Reports Server (NTRS)

Seung, S. P.; Chen, C. P.; Ziebarth, John P.

1994-01-01

The tracking of free surfaces between liquid and gas phases and analysis of the interfacial phenomena between the two during the atomization and breakup process of a liquid fuel jet is modeled. Numerical modeling of liquid-jet atomization requires the resolution of different conservation equations. Detailed formulation and validation are presented for the confined dam broken problem, the water surface problem, the single droplet problem, a jet breakup problem, and the liquid column instability problem.

Germanium multiphase equation of state

DOE PAGES

Crockett, Scott D.; Lorenzi-Venneri, Giulia De; Kress, Joel D.; ...

2014-05-07

A new SESAME multiphase germanium equation of state (EOS) has been developed using the best available experimental data and density functional theory (DFT) calculations. The equilibrium EOS includes the Ge I (diamond), the Ge II (β-Sn) and the liquid phases. The foundation of the EOS is based on density functional theory calculations which are used to determine the cold curve and the Debye temperature. Results are compared to Hugoniot data through the solid-solid and solid-liquid transitions. We propose some experiments to better understand the dynamics of this element

Combustion of liquid-fuel droplets in supercritical conditions

NASA Technical Reports Server (NTRS)

Shuen, J. S.; Yang, Vigor; Hsaio, C. C.

1992-01-01

A comprehensive analysis of liquid-fuel droplet combustion in both subcritical and supercritical environments has been conducted. The formulation is based on the complete conservation equations for both gas and liquid phases, and accommodates variable thermophysical properties, finite-rate chemical kinetics, and a full treatment of liquid-vapor phase equilibrium at the drop surface. The governing equations and associated interfacial boundary conditions are solved numerically using a fully coupled, implicit scheme with the dual time-stepping integration technique. The model is capable of treating the entire droplet history, including the transition from the subcritical to supercritical state. As a specific example, the combustion of n-pentane fuel droplets in air is studied for pressures in the range of 5-140 atm. Results indicate that the ambient gas pressure exerts significant control of droplet gasification and burning processes through its influence on fluid transport, gas-liquid interfacial thermodynamics, and chemical reactions. The droplet gasification rate increases progressively with pressure. However, the data for the overall burnout time exhibit a considerable change in the combustion mechanism at the critical pressure, mainly as a result of reduced mass diffusivity and latent heat of vaporization with increased pressure.

Combustion of liquid fuel droplets in supercritical conditions

NASA Technical Reports Server (NTRS)

Shuen, J. S.; Yang, Vigor

1991-01-01

A comprehensive analysis of liquid-fuel droplet combustion in both sub- and super-critical environments has been conducted. The formulation is based on the complete conservation equations for both gas and liquid phases, and accommodates finite-rate chemical kinetics and a full treatment of liquid-vapor phase equilibrium at the droplet surface. The governing equations and the associated interface boundary conditions are solved numerically using a fully coupled, implicit scheme with the dual time-stepping integration technique. The model is capable of treating the entire droplet history, including the transition from the subcritical to the supercritical state. As a specific example, the combustion of n-pentane fuel droplets in air is studied for pressures of 5-140 atm. Results indicate that the ambient gas pressure exerts significant control of droplet gasification and burning processes through its influences on the fluid transport, gas/liquid interface thermodynamics, and chemical reactions. The droplet gasification rate increases progressively with pressure. However, the data for the overall burnout time exhibits a significant variation near the critical burning pressure, mainly as a result of reduced mass-diffusion rate and latent heat of vaporization with increased pressure. The influence of droplet size on the burning characteristics is also noted.

Equation of State for the Thermodynamic Properties of 1,1,2,2,3-Pentafluoropropane (R-245ca)

NASA Astrophysics Data System (ADS)

Zhou, Yong; Lemmon, Eric W.

2016-03-01

An equation of state for the calculation of the thermodynamic properties of 1,1,2,2,3-pentafluoropropane (R-245ca), which is a hydrofluorocarbon refrigerant, is presented. The equation of state (EOS) is expressed in terms of the Helmholtz energy as a function of temperature and density, and can calculate all thermodynamic properties through the use of derivatives of the Helmholtz energy. The equation is valid for all liquid, vapor, and supercritical states of the fluid, and is valid from the triple point to 450 K, with pressures up to 10 MPa. Comparisons to experimental data are given to verify the stated uncertainties in the EOS. The estimated uncertainty for density is 0.1 % in the liquid phase between 243 K and 373 K with pressures up to 6.5 MPa; the uncertainties increase outside this range, and are unknown. The uncertainty in vapor-phase speed of sound is 0.1 %. The uncertainty in vapor pressure is 0.2 % between 270 K and 393 K. The uncertainties in other regions and properties are unknown due to a lack of experimental data.

Thermodynamics and Equations of State of Iron to 350 GPa and 6000 K

NASA Astrophysics Data System (ADS)

Dorogokupets, P. I.; Dymshits, A. M.; Litasov, K. D.; Sokolova, T. S.

2017-03-01

The equations of state for solid (with bcc, fcc, and hcp structures) and liquid phases of Fe were defined via simultaneous optimization of the heat capacity, bulk moduli, thermal expansion, and volume at room and higher temperatures. The calculated triple points at the phase diagram have the following parameters: bcc-fcc-hcp is located at 7.3 GPa and 820 K, bcc-fcc-liquid at 5.2 GPa and 1998 K, and fcc-hcp-liquid at 106.5 GPa and 3787 K. At conditions near the fcc-hcp-liquid triple point, the Clapeyron slope of the fcc-liquid curve is dT/dP = 12.8 K/GPa while the slope of the hcp-liquid curve is higher (dT/dP = 13.7 K/GPa). Therefore, the hcp-liquid curve overlaps the metastable fcc-liquid curve at pressures of about 160 GPa. At high-pressure conditions, the metastable bcc-hcp curve is located inside the fcc-Fe or liquid stability field. The density, adiabatic bulk modulus and P-wave velocity of liquid Fe calculated up to 328.9 GPa at adiabatic temperature conditions started from 5882 K (outer/inner core boundary) were compared to the PREM seismological model. We determined the density deficit of hcp-Fe at the inner core boundary (T = 5882 K and P = 328.9 GPa) to be 4.4%.

Thermodynamics and Equations of State of Iron to 350 GPa and 6000 K.

PubMed

Dorogokupets, P I; Dymshits, A M; Litasov, K D; Sokolova, T S

2017-03-06

The equations of state for solid (with bcc, fcc, and hcp structures) and liquid phases of Fe were defined via simultaneous optimization of the heat capacity, bulk moduli, thermal expansion, and volume at room and higher temperatures. The calculated triple points at the phase diagram have the following parameters: bcc-fcc-hcp is located at 7.3 GPa and 820 K, bcc-fcc-liquid at 5.2 GPa and 1998 K, and fcc-hcp-liquid at 106.5 GPa and 3787 K. At conditions near the fcc-hcp-liquid triple point, the Clapeyron slope of the fcc-liquid curve is dT/dP = 12.8 K/GPa while the slope of the hcp-liquid curve is higher (dT/dP = 13.7 K/GPa). Therefore, the hcp-liquid curve overlaps the metastable fcc-liquid curve at pressures of about 160 GPa. At high-pressure conditions, the metastable bcc-hcp curve is located inside the fcc-Fe or liquid stability field. The density, adiabatic bulk modulus and P-wave velocity of liquid Fe calculated up to 328.9 GPa at adiabatic temperature conditions started from 5882 K (outer/inner core boundary) were compared to the PREM seismological model. We determined the density deficit of hcp-Fe at the inner core boundary (T = 5882 K and P = 328.9 GPa) to be 4.4%.

Thermodynamics and Equations of State of Iron to 350 GPa and 6000 K

PubMed Central

Dorogokupets, P. I.; Dymshits, A. M.; Litasov, K. D.; Sokolova, T. S.

2017-01-01

The equations of state for solid (with bcc, fcc, and hcp structures) and liquid phases of Fe were defined via simultaneous optimization of the heat capacity, bulk moduli, thermal expansion, and volume at room and higher temperatures. The calculated triple points at the phase diagram have the following parameters: bcc–fcc–hcp is located at 7.3 GPa and 820 K, bcc–fcc–liquid at 5.2 GPa and 1998 K, and fcc–hcp–liquid at 106.5 GPa and 3787 K. At conditions near the fcc–hcp–liquid triple point, the Clapeyron slope of the fcc–liquid curve is dT/dP = 12.8 K/GPa while the slope of the hcp–liquid curve is higher (dT/dP = 13.7 K/GPa). Therefore, the hcp–liquid curve overlaps the metastable fcc–liquid curve at pressures of about 160 GPa. At high-pressure conditions, the metastable bcc–hcp curve is located inside the fcc-Fe or liquid stability field. The density, adiabatic bulk modulus and P-wave velocity of liquid Fe calculated up to 328.9 GPa at adiabatic temperature conditions started from 5882 K (outer/inner core boundary) were compared to the PREM seismological model. We determined the density deficit of hcp-Fe at the inner core boundary (T = 5882 K and P = 328.9 GPa) to be 4.4%. PMID:28262683

A unified momentum equation approach for computing thermal residual stresses during melting and solidification

NASA Astrophysics Data System (ADS)

Yeo, Haram; Ki, Hyungson

2018-03-01

In this article, we present a novel numerical method for computing thermal residual stresses from a viewpoint of fluid-structure interaction (FSI). In a thermal processing of a material, residual stresses are developed as the material undergoes melting and solidification, and liquid, solid, and a mixture of liquid and solid (or mushy state) coexist and interact with each other during the process. In order to accurately account for the stress development during phase changes, we derived a unified momentum equation from the momentum equations of incompressible fluids and elastoplastic solids. In this approach, the whole fluid-structure system is treated as a single continuum, and the interaction between fluid and solid phases across the mushy zone is naturally taken into account in a monolithic way. For thermal analysis, an enthalpy-based method was employed. As a numerical example, a two-dimensional laser heating problem was considered, where a carbon steel sheet was heated by a Gaussian laser beam. Momentum and energy equations were discretized on a uniform Cartesian grid in a finite volume framework, and temperature-dependent material properties were used. The austenite-martensite phase transformation of carbon steel was also considered. In this study, the effects of solid strains, fluid flow, mushy zone size, and laser heating time on residual stress formation were investigated.

Young-Laplace equation for liquid crystal interfaces

NASA Astrophysics Data System (ADS)

Rey, Alejandro D.

2000-12-01

This letter uses the classical theories of liquid crystal physics to derive the Young-Laplace equation of capillary hydrostatics for interfaces between viscous isotropic (I) fluids and nematic liquid crystals (NLC's), and establishes the existence of four energy contributions to pressure jumps across these unusual anisotropic interfaces. It is shown that in addition to the usual curvature contribution, bulk and surface gradient elasticity, elastic stress, and anchoring energy contribute to pressure differentials across the interface. The magnitude of the effect is proportional to the elastic moduli of the NLC, and to the bulk and surface orientation gradients that may be present in the nematic phase. In contrast to the planar interface between isotropic fluids, flat liquid crystal interfaces support pressure jumps if elastic stresses, bulk and surface gradient energy, and/or anchoring energies are finite.

Decay of the 3D inviscid liquid-gas two-phase flow model

NASA Astrophysics Data System (ADS)

Zhang, Yinghui

2016-06-01

We establish the optimal {Lp-L2(1 ≤ p < 6/5)} time decay rates of the solution to the Cauchy problem for the 3D inviscid liquid-gas two-phase flow model and analyze the influences of the damping on the qualitative behaviors of solution. Compared with the viscous liquid-gas two-phase flow model (Zhang and Zhu in J Differ Equ 258:2315-2338, 2015), our results imply that the friction effect of the damping is stronger than the dissipation effect of the viscosities and enhances the decay rate of the velocity. Our proof is based on Hodge decomposition technique, the {Lp-L2} estimates for the linearized equations and an elaborate energy method.

Thermodynamic Investigation of the Effect of Interface Curvature on the Solid-Liquid Equilibrium and Eutectic Point of Binary Mixtures.

PubMed

Liu, Fanghui; Zargarzadeh, Leila; Chung, Hyun-Joong; Elliott, Janet A W

2017-10-12

Thermodynamic phase behavior is affected by curved interfaces in micro- and nanoscale systems. For example, capillary freezing point depression is associated with the pressure difference between the solid and liquid phases caused by interface curvature. In this study, the thermal, mechanical, and chemical equilibrium conditions are derived for binary solid-liquid equilibrium with a curved solid-liquid interface due to confinement in a capillary. This derivation shows the equivalence of the most general forms of the Gibbs-Thomson and Ostwald-Freundlich equations. As an example, the effect of curvature on solid-liquid equilibrium is explained quantitatively for the water/glycerol system. Considering the effect of a curved solid-liquid interface, a complete solid-liquid phase diagram is developed over a range of concentrations for the water/glycerol system (including the freezing of pure water or precipitation of pure glycerol depending on the concentration of the solution). This phase diagram is compared with the traditional phase diagram in which the assumption of a flat solid-liquid interface is made. We show the extent to which nanoscale interface curvature can affect the composition-dependent freezing and precipitating processes, as well as the change in the eutectic point temperature and concentration with interface curvature. Understanding the effect of curvature on solid-liquid equilibrium in nanoscale capillaries has applications in the food industry, soil science, cryobiology, nanoporous materials, and various nanoscience fields.

Transition and separation process in brine channels formation

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

Berti, Alessia, E-mail: alessia.berti@unibs.it; Bochicchio, Ivana, E-mail: ibochicchio@unisa.it; Fabrizio, Mauro, E-mail: mauro.fabrizio@unibo.it

2016-02-15

In this paper, we discuss the formation of brine channels in sea ice. The model includes a time-dependent Ginzburg-Landau equation for the solid-liquid phase change, a diffusion equation of the Cahn-Hilliard kind for the solute dynamics, and the heat equation for the temperature change. The macroscopic motion of the fluid is also considered, so the resulting differential system couples with the Navier-Stokes equation. The compatibility of this system with the thermodynamic laws and a maximum theorem is proved.

Numerical solution of problems concerning the thermal convection of a variable-viscosity liquid

NASA Astrophysics Data System (ADS)

Zherebiatev, I. F.; Lukianov, A. T.; Podkopaev, Iu. L.

A stabilizing-correction scheme is constructed for integrating the fourth-order equation describing the dynamics of a viscous incompressible liquid. As an example, a solution is obtained to the problem of the solidification of a liquid in a rectangular region with allowance for convective energy transfer in the liquid phase as well as temperature-dependent changes of viscosity. It is noted that the proposed method can be used to study steady-state problems of thermal convection in ingots obtained through continuous casting.

Simulating compressible-incompressible two-phase flows

NASA Astrophysics Data System (ADS)

Denner, Fabian; van Wachem, Berend

2017-11-01

Simulating compressible gas-liquid flows, e.g. air-water flows, presents considerable numerical issues and requires substantial computational resources, particularly because of the stiff equation of state for the liquid and the different Mach number regimes. Treating the liquid phase (low Mach number) as incompressible, yet concurrently considering the gas phase (high Mach number) as compressible, can improve the computational performance of such simulations significantly without sacrificing important physical mechanisms. A pressure-based algorithm for the simulation of two-phase flows is presented, in which a compressible and an incompressible fluid are separated by a sharp interface. The algorithm is based on a coupled finite-volume framework, discretised in conservative form, with a compressive VOF method to represent the interface. The bulk phases are coupled via a novel acoustically-conservative interface discretisation method that retains the acoustic properties of the compressible phase and does not require a Riemann solver. Representative test cases are presented to scrutinize the proposed algorithm, including the reflection of acoustic waves at the compressible-incompressible interface, shock-drop interaction and gas-liquid flows with surface tension. Financial support from the EPSRC (Grant EP/M021556/1) is gratefully acknowledged.

Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

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

Huš, Matej; Urbic, Tomaz, E-mail: tomaz.urbic@fkkt.uni-lj.si; Munaò, Gianmarco

Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations.more » The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed.« less

A New Approach to Modeling Densities and Equilibria of Ice and Gas Hydrate Phases

NASA Astrophysics Data System (ADS)

Zyvoloski, G.; Lucia, A.; Lewis, K. C.

2011-12-01

The Gibbs-Helmholtz Constrained (GHC) equation is a new cubic equation of state that was recently derived by Lucia (2010) and Lucia et al. (2011) by constraining the energy parameter in the Soave form of the Redlich-Kwong equation to satisfy the Gibbs-Helmholtz equation. The key attributes of the GHC equation are: 1) It is a multi-scale equation because it uses the internal energy of departure, UD, as a natural bridge between the molecular and bulk phase length scales. 2) It does not require acentric factors, volume translation, regression of parameters to experimental data, binary (kij) interaction parameters, or other forms of empirical correlations. 3) It is a predictive equation of state because it uses a database of values of UD determined from NTP Monte Carlo simulations. 4) It can readily account for differences in molecular size and shape. 5) It has been successfully applied to non-electrolyte mixtures as well as weak and strong aqueous electrolyte mixtures over wide ranges of temperature, pressure and composition to predict liquid density and phase equilibrium with up to four phases. 6) It has been extensively validated with experimental data. 7) The AAD% error between predicted and experimental liquid density is 1% while the AAD% error in phase equilibrium predictions is 2.5%. 8) It has been used successfully within the subsurface flow simulation program FEHM. In this work we describe recent extensions of the multi-scale predictive GHC equation to modeling the phase densities and equilibrium behavior of hexagonal ice and gas hydrates. In particular, we show that radial distribution functions, which can be determined by NTP Monte Carlo simulations, can be used to establish correct standard state fugacities of 1h ice and gas hydrates. From this, it is straightforward to determine both the phase density of ice or gas hydrates as well as any equilibrium involving ice and/or hydrate phases. A number of numerical results for mixtures of N2, O2, CH4, CO2, water, and NaCl in permafrost conditions are presented to illustrate the predictive capabilities of the multi-scale GHC equation. In particular, we show that the GHC equation correctly predicts 1) The density of 1h ice and methane hydrate to within 1%. 2) The melting curve for hexagonal ice. 3) The hydrate-gas phase co-existence curve. 4) Various phase equilibrium involving ice and hydrate phases. We also show that the GHC equation approach can be readily incorporated into subsurface flow simulation programs like FEHM to predict the behavior of permafrost and other reservoirs where ice and/or hydrates are present. Many geometric illustrations are used to elucidate key concepts. References A. Lucia, A Multi-Scale Gibbs Helmholtz Constrained Cubic Equation of State. J. Thermodynamics: Special Issue on Advances in Gas Hydrate Thermodynamics and Transport Properties. Available on-line [doi:10.1155/2010/238365]. A. Lucia, B.M. Bonk, A. Roy and R.R. Waterman, A Multi-Scale Framework for Multi-Phase Equilibrium Flash. Comput. Chem. Engng. In press.

Modeling mass transfer and reaction of dilute solutes in a ternary phase system by the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Fu, Yu-Hang; Bai, Lin; Luo, Kai-Hong; Jin, Yong; Cheng, Yi

2017-04-01

In this work, we propose a general approach for modeling mass transfer and reaction of dilute solute(s) in incompressible three-phase flows by introducing a collision operator in lattice Boltzmann (LB) method. An LB equation was used to simulate the solute dynamics among three different fluids, in which the newly expanded collision operator was used to depict the interface behavior of dilute solute(s). The multiscale analysis showed that the presented model can recover the macroscopic transport equations derived from the Maxwell-Stefan equation for dilute solutes in three-phase systems. Compared with the analytical equation of state of solute and dynamic behavior, these results are proven to constitute a generalized framework to simulate solute distributions in three-phase flows, including compound soluble in one phase, compound adsorbed on single-interface, compound in two phases, and solute soluble in three phases. Moreover, numerical simulations of benchmark cases, such as phase decomposition, multilayered planar interfaces, and liquid lens, were performed to test the stability and efficiency of the model. Finally, the multiphase mass transfer and reaction in Janus droplet transport in a straight microchannel were well reproduced.

Dynamic Modeling Strategy for Flow Regime Transition in Gas-Liquid Two-Phase Flows

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

Xia Wang; Xiaodong Sun; Benjamin Doup

In modeling gas-liquid two-phase flows, the concept of flow regimes has been widely used to characterize the global interfacial structure of the flows. Nearly all constitutive relations that provide closures to the interfacial transfers in two-phase flow models, such as the two-fluid model, are flow regime dependent. Current nuclear reactor safety analysis codes, such as RELAP5, classify flow regimes using flow regime maps or transition criteria that were developed for steady-state, fully-developed flows. As twophase flows are dynamic in nature, it is important to model the flow regime transitions dynamically to more accurately predict the two-phase flows. The present workmore » aims to develop a dynamic modeling strategy to determine flow regimes in gas-liquid two-phase flows through introduction of interfacial area transport equations (IATEs) within the framework of a two-fluid model. The IATE is a transport equation that models the interfacial area concentration by considering the creation of the interfacial area, fluid particle (bubble or liquid droplet) disintegration, boiling and evaporation, and the destruction of the interfacial area, fluid particle coalescence and condensation. For flow regimes beyond bubbly flows, a two-group IATE has been proposed, in which bubbles are divided into two groups based on their size and shapes, namely group-1 and group-2 bubbles. A preliminary approach to dynamically identify the flow regimes is discussed, in which discriminator s are based on the predicted information, such as the void fraction and interfacial area concentration. The flow regime predicted with this method shows good agreement with the experimental observations.« less

Smoothed particle hydrodynamics method for evaporating multiphase flows.

PubMed

Yang, Xiufeng; Kong, Song-Charng

2017-09-01

The smoothed particle hydrodynamics (SPH) method has been increasingly used for simulating fluid flows; however, its ability to simulate evaporating flow requires significant improvements. This paper proposes an SPH method for evaporating multiphase flows. The present SPH method can simulate the heat and mass transfers across the liquid-gas interfaces. The conservation equations of mass, momentum, and energy were reformulated based on SPH, then were used to govern the fluid flow and heat transfer in both the liquid and gas phases. The continuity equation of the vapor species was employed to simulate the vapor mass fraction in the gas phase. The vapor mass fraction at the interface was predicted by the Clausius-Clapeyron correlation. An evaporation rate was derived to predict the mass transfer from the liquid phase to the gas phase at the interface. Because of the mass transfer across the liquid-gas interface, the mass of an SPH particle was allowed to change. Alternative particle splitting and merging techniques were developed to avoid large mass difference between SPH particles of the same phase. The proposed method was tested by simulating three problems, including the Stefan problem, evaporation of a static drop, and evaporation of a drop impacting a hot surface. For the Stefan problem, the SPH results of the evaporation rate at the interface agreed well with the analytical solution. For drop evaporation, the SPH result was compared with the result predicted by a level-set method from the literature. In the case of drop impact on a hot surface, the evolution of the shape of the drop, temperature, and vapor mass fraction were predicted.

Analytical description of the ternary melt and solution crystallization with a non-linear phase diagram

NASA Astrophysics Data System (ADS)

Toropova, L. V.; Alexandrov, D. V.

2018-05-01

The directional solidification of a ternary system with an extended phase transition region is theoretically studied. A mathematical model is developed to describe quasi-stationary solidification, and its analytical solution is constructed with allowance for a nonlinear liquids line equation. We demonstrate that the phase diagram nonlinearity leads to substantial changes of analytical solutions.

A Generalized Eulerian-Lagrangian Analysis, with Application to Liquid Flows with Vapor Bubbles

NASA Technical Reports Server (NTRS)

Dejong, Frederik J.; Meyyappan, Meyya

1993-01-01

Under a NASA MSFC SBIR Phase 2 effort an analysis has been developed for liquid flows with vapor bubbles such as those in liquid rocket engine components. The analysis is based on a combined Eulerian-Lagrangian technique, in which Eulerian conservation equations are solved for the liquid phase, while Lagrangian equations of motion are integrated in computational coordinates for the vapor phase. The novel aspect of the Lagrangian analysis developed under this effort is that it combines features of the so-called particle distribution approach with those of the so-called particle trajectory approach and can, in fact, be considered as a generalization of both of those traditional methods. The result of this generalization is a reduction in CPU time and memory requirements. Particle time step (stability) limitations have been eliminated by semi-implicit integration of the particle equations of motion (and, for certain applications, the particle temperature equation), although practical limitations remain in effect for reasons of accuracy. The analysis has been applied to the simulation of cavitating flow through a single-bladed section of a labyrinth seal. Models for the simulation of bubble formation and growth have been included, as well as models for bubble drag and heat transfer. The results indicate that bubble formation is more or less 'explosive'. for a given flow field, the number density of bubble nucleation sites is very sensitive to the vapor properties and the surface tension. The bubble motion, on the other hand, is much less sensitive to the properties, but is affected strongly by the local pressure gradients in the flow field. In situations where either the material properties or the flow field are not known with sufficient accuracy, parametric studies can be carried out rapidly to assess the effect of the important variables. Future work will include application of the analysis to cavitation in inducer flow fields.

Salt loaded heat pipes: steady-state operation and related heat and mass transport

NASA Astrophysics Data System (ADS)

Simakin, A.; Ghassemi, A.

2003-10-01

Fluids in the deep-seated zones (3.5-4.5 km) of active geothermal zones are known to have increased salinity and acidity that can enhance interaction with surrounding porous rocks. A possible mechanism for brine generation is the separation of the rising magmatic fluid into a gas-like and a liquid-like component. This work illustrates the main features of this mechanism by investigating the conditions for heat pipe convection of natural brines in hydrothermal systems. The well-established heat pipe regime for convection of two-phase pure water (vapor-liquid) in a porous column is extended to the case of boiling brines. In particular, the NaCl-H 2O system is used to model the 1-D reactive flow with dissolution-precipitation in geothermal reservoirs. The quasi steady-state equations of the conservation of matter, Darcy's law for the gas and liquid phases, and the heat balance equation have been examined while neglecting the temporal variation of porosity. A semi-analytical procedure is used to solve these equations for a two-phase fluid in equilibrium with a solid salt. The solution is in the form of the dependence of liquid volume fraction as a function of temperature for different heat fluxes. The solution is separated into two isolated regions by the temperature T=596°C, at the maximum fluid pressure for three-phase (H-L-V) equilibrium. In the case of unsaturated two-phase flow at the reference permeability of porous rocks (3·10 -16 m 2), the maximum heat flux that can be transferred through the porous column via convection is analytically estimated to be 4.3 W/m 2. This is close to the corresponding value for the three-phase case that is numerically calculated to be 6 W/m 2. Due to dissolution (partial leaching of oxide components by acid condensates) and precipitation of salt at the boiling front, heat transfer in a heat pipe in soluble media occurs in a direction opposite to the associated mass transfer. This can cause deep hydrothermal karsting that is manifested as surface subsidence at rates of about several cm/yr as observed in some active geothermal fields.

On the Development of Spray Submodels Based on Droplet Size Moments

NASA Astrophysics Data System (ADS)

Beck, J. C.; Watkins, A. P.

2002-11-01

Hitherto, all polydisperse spray models have been based on discretising the liquid flow field into groups of equally sized droplets. The authors have recently developed a spray model that captures the full polydisperse nature of the spray flow without using droplet size classes (Beck, 2000, Ph.D thesis, UMIST; Beck and Watkins, 2001, Proc. R. Soc. London A). The parameters used to describe the distribution of droplet sizes are the moments of the droplet size distribution function. Transport equations are written for the two moments which represent the liquid mass and surface area, and two more moments representing the sum of drop radii and droplet number are approximated via use of a presumed distribution function, which is allowed to vary in space and time. The velocities to be used in the two transport equations are obtained by defining moment-average quantities and constructing further transport equations for the relevant moment-average velocities. An equation for the energy of the liquid phase and standard gas phase equations, including a k-ɛ turbulence model, are also solved. All the equations are solved in an Eulerian framework using the finite-volume approach, and the phases are coupled through source terms. Effects such as interphase drag, droplet breakup, and droplet-droplet collisions are also captured through the use of source terms. The development of the submodels to describe these effects is the subject of this paper. All the source terms for the hydrodynamics of the spray are derived in this paper in terms of the four moments of the droplet size distribution in order to find the net effect on the whole spray flow field. The development of similar submodels to describe heat and mass transfer effects between the phases is the subject of a further paper (Beck and Watkins, 2001, J. Heat Fluid Flow). The model has been applied to a wide variety of different sprays, including high-pressure diesel sprays, wide-angle solid-cone water sprays, hollow-cone spray s, and evaporating sprays. The comparisons of the results with experimental data show that the model performs well. The interphase drag model, along with the model for the turbulent dispersion of the liquid, produces excellent agreement in the spray penetration results, and the moment-average velocity approach gives good radial distributions of droplet size, showing the capability of the model to predict polydisperse behaviour. Good submodel performance results in droplet breakup, collisions, and evaporation effects (see (Beck and Watkins, 2001, J. Heat Fluid Flow)) also being captured successfully.

Polymer-induced phase separation and crystallization in immunoglobulin G solutions.

PubMed

Li, Jianguo; Rajagopalan, Raj; Jiang, Jianwen

2008-05-28

We study the effects of the size of polymer additives and ionic strength on the phase behavior of a nonglobular protein-immunoglobulin G (IgG)-by using a simple four-site model to mimic the shape of IgG. The interaction potential between the protein molecules consists of a Derjaguin-Landau-Verwey-Overbeek-type colloidal potential and an Asakura-Oosawa depletion potential arising from the addition of polymer. Liquid-liquid equilibria and fluid-solid equilibria are calculated by using the Gibbs ensemble Monte Carlo technique and the Gibbs-Duhem integration (GDI) method, respectively. Absolute Helmholtz energy is also calculated to get an initial coexisting point as required by GDI. The results reveal a nonmonotonic dependence of the critical polymer concentration rho(PEG) (*) (i.e., the minimum polymer concentration needed to induce liquid-liquid phase separation) on the polymer-to-protein size ratio q (equivalently, the range of the polymer-induced depletion interaction potential). We have developed a simple equation for estimating the minimum amount of polymer needed to induce the liquid-liquid phase separation and show that rho(PEG) (*) approximately [q(1+q)(3)]. The results also show that the liquid-liquid phase separation is metastable for low-molecular weight polymers (q=0.2) but stable at large molecular weights (q=1.0), thereby indicating that small sizes of polymer are required for protein crystallization. The simulation results provide practical guidelines for the selection of polymer size and ionic strength for protein phase separation and crystallization.

Phase equilibrium of methane and nitrogen at low temperatures - Application to Titan

NASA Technical Reports Server (NTRS)

Kouvaris, Louis C.; Flasar, F. M.

1991-01-01

Since the vapor phase composition of Titan's methane-nitrogen lower atmosphere is uniquely determined as a function of the Gibbs phase rule, these data are presently computed via integration of the Gibbs-Duhem equation. The thermodynamic consistency of published measurements and calculations of the vapor phase composition is then examined, and the saturated mole fraction of gaseous methane is computed as a function of altitude up to the 700-mbar level. The mole fraction is found to lie approximately halfway between that computed from Raoult's law, for a gas in equilibrium with an ideal solution of liquid nitrogen and methane, and that for a gas in equilibrium with pure liquid methane.

Decompression-induced melting of ice IV and the liquid-liquid transition in water

NASA Astrophysics Data System (ADS)

Mishima, Osamu; Stanley, H. Eugene

1998-03-01

Although liquid water has been the focus of intensive research for over 100 years, a coherent physical picture that unifies all of the known anomalies of this liquid, is still lacking. Some of these anomalies occur in the supercooled region, and have been rationalized on the grounds of a possible retracing of the liquid-gas spinodal (metastability limit) line into the supercooled liquid region, or alternatively the presence of a line of first-order liquid-liquid phase transitions in this region which ends in a critical point,. But these ideas remain untested experimentally, in part because supercooled water can be probed only above the homogeneous nucleation temperature TH at which water spontaneously crystallizes. Here we report an experimental approach that is not restricted by the barrier imposed by TH, involving measurement of the decompression-induced melting curves of several high-pressure phases of ice in small emulsified droplets. We find that the melting curve for ice IV seems to undergo a discontinuity at precisely the location proposed for the line of liquid-liquid phase transitions. This is consistent with, but does not prove, the coexistence of two different phases of (supercooled) liquid water. From the experimental data we calculate a possible Gibbs potential surface and a corresponding equation of state for water, from the forms of which we estimate the coordinates of the liquid-liquid critical point to be at pressure Pc ~ 0.1GPa and temperature Tc ~ 220K.

Analysis of Two-Phase Flow in Damper Seals for Cryogenic Turbopumps

NASA Technical Reports Server (NTRS)

Arauz, Grigory L.; SanAndres, Luis

1996-01-01

Cryogenic damper seals operating close to the liquid-vapor region (near the critical point or slightly su-cooled) are likely to present two-phase flow conditions. Under single phase flow conditions the mechanical energy conveyed to the fluid increases its temperature and causes a phase change when the fluid temperature reaches the saturation value. A bulk-flow analysis for the prediction of the dynamic force response of damper seals operating under two-phase conditions is presented as: all-liquid, liquid-vapor, and all-vapor, i.e. a 'continuous vaporization' model. The two phase region is considered as a homogeneous saturated mixture in thermodynamic equilibrium. Th flow in each region is described by continuity, momentum and energy transport equations. The interdependency of fluid temperatures and pressure in the two-phase region (saturated mixture) does not allow the use of an energy equation in terms of fluid temperature. Instead, the energy transport is expressed in terms of fluid enthalpy. Temperature in the single phase regions, or mixture composition in the two phase region are determined based on the fluid enthalpy. The flow is also regarded as adiabatic since the large axial velocities typical of the seal application determine small levels of heat conduction to the walls as compared to the heat carried by fluid advection. Static and dynamic force characteristics for the seal are obtained from a perturbation analysis of the governing equations. The solution expressed in terms of zeroth and first order fields provide the static (leakage, torque, velocity, pressure, temperature, and mixture composition fields) and dynamic (rotordynamic force coefficients) seal parameters. Theoretical predictions show good agreement with experimental leakage pressure profiles, available from a Nitrogen at cryogenic temperatures. Force coefficient predictions for two phase flow conditions show significant fluid compressibility effects, particularly for mixtures with low mass content of vapor. Under these conditions, an increase on direct stiffness and reduction of whirl frequency ratio are shown to occur. Prediction of such important effects will motivate experimental studies as well as a more judicious selection of the operating conditions for seals used in cryogenic turbomachinery.

Modeling of atomization and distribution of drop-liquid fuel in unsteady swirling flows in a combustion chamber and free space

NASA Astrophysics Data System (ADS)

Sviridenkov, A. A.; Toktaliev, P. D.; Tretyakov, V. V.

2018-03-01

Numerical and experimental research of atomization and propagation of drop-liquid phase in swirling flow behind the frontal device of combustion chamber was performed. Numerical procedure was based on steady and unsteady Reynolds equations solution. It's shown that better agreement with experimental data could be obtained with unsteady approach. Fractional time step method was implemented to solve Reynolds equations. Models of primary and secondary breakup of liquid fuel jet in swirling flows are formulated and tested. Typical mean sizes of fuel droplets for base operational regime of swirling device and combustion chamber were calculated. Comparison of main features of internal swirling flow in combustion chamber with unbounded swirling flow was made.

Liquid jet pumped by rising gas bubbles

NASA Technical Reports Server (NTRS)

Hussain, N. A.; Siegel, R.

1975-01-01

A two-phase mathematical model is proposed for calculating the induced turbulent vertical liquid flow. Bubbles provide a large buoyancy force and the associated drag on the liquid moves the liquid upward. The liquid pumped upward consists of the bubble wakes and the liquid brought into the jet region by turbulent entrainment. The expansion of the gas bubbles as they rise through the liquid is taken into account. The continuity and momentum equations are solved numerically for an axisymmetric air jet submerged in water. Water pumping rates are obtained as a function of air flow rate and depth of submergence. Comparisons are made with limited experimental information in the literature.

Charge ordering in two-dimensional ionic liquids

NASA Astrophysics Data System (ADS)

Perera, Aurélien; Urbic, Tomaz

2018-04-01

The structural properties of model two-dimensional (2D) ionic liquids are examined, with a particular focus on the charge ordering process, with the use of computer simulation and integral equation theories. The influence of the logarithmic form of the Coulomb interaction, versus that of a 3D screened interaction form, is analysed. Charge order is found to hold and to be analogous for both interaction models, despite their very different form. The influence of charge ordering in the low density regime is discussed in relation to well known properties of 2D Coulomb fluids, such as the Kosterlitz-Thouless transition and criticality. The present study suggests the existence of a stable thermodynamic labile cluster phase, implying the existence of a liquid-liquid "transition" above the liquid-gas binodal. The liquid-gas and Kosterlitz-Thouless transitions would then take place inside the predicted cluster phase.

Revisiting kinetic boundary conditions at the surface of fuel droplet hydrocarbons: An atomistic computational fluid dynamics simulation

PubMed Central

Nasiri, Rasoul

2016-01-01

The role of boundary conditions at the interface for both Boltzmann equation and the set of Navier-Stokes equations have been suggested to be important for studying of multiphase flows such as evaporation/condensation process which doesn’t always obey the equilibrium conditions. Here we present aspects of transition-state theory (TST) alongside with kinetic gas theory (KGT) relevant to the study of quasi-equilibrium interfacial phenomena and the equilibrium gas phase processes, respectively. A two-state mathematical model for long-chain hydrocarbons which have multi-structural specifications is introduced to clarify how kinetics and thermodynamics affect evaporation/condensation process at the surface of fuel droplet, liquid and gas phases and then show how experimental observations for a number of n-alkane may be reproduced using a hybrid framework TST and KGT with physically reasonable parameters controlling the interface, gas and liquid phases. The importance of internal activation dynamics at the surface of n-alkane droplets is established during the evaporation/condensation process. PMID:27215897

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

NASA Astrophysics Data System (ADS)

Limmer, David T.; Chandler, David

2013-06-01

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011), 10.1063/1.3643333 and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II.

PubMed

Limmer, David T; Chandler, David

2013-06-07

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011) and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

One-dimensional thermohydraulic code THESEUS and its application to chilldown process simulation in two-phase hydrogen flows

NASA Astrophysics Data System (ADS)

Papadimitriou, P.; Skorek, T.

THESUS is a thermohydraulic code for the calculation of steady state and transient processes of two-phase cryogenic flows. The physical model is based on four conservation equations with separate liquid and gas phase mass conservation equations. The thermohydraulic non-equilibrium is calculated by means of evaporation and condensation models. The mechanical non-equilibrium is modeled by a full-range drift-flux model. Also heat conduction in solid structures and heat exchange for the full spectrum of heat transfer regimes can be simulated. Test analyses of two-channel chilldown experiments and comparisons with the measured data have been performed.

Liquid-vapor phase equilibria of three-component systems of propanol-2-propanoic acid esters

NASA Astrophysics Data System (ADS)

Suntsov, Yu. K.; Goryunov, V. A.; Chuikov, A. M.

2017-12-01

The boiling points of solutions of three-component systems formed by propanol-2 and propanoic acid esters are measured at different pressures by means of ebulliometry. The coefficients of the activity of the solutions' components are measured using Wilson and nonrandom two-liquid (NRTL) equations. The results from calculations are in line with the experimental data.

Design Manual for Microgravity Two-Phase Flow and Heat Transfer

DTIC Science & Technology

1989-10-01

simultaneous solution of two equations. One equation is a dimensionless two-.nhase momentum equation for a separated flow and the other is a dimensionless...created by the flow of the gas over a wave (the Bernoulli effect) is sufficient to lift the waves in a stratified flow to the top of the pipe. A... momentum equation to determine a dimensionless parameter related to the liquid flow rate: 14 [(Ug*Dg*)1(1J*) 2[ [ [ + - 4Y X 2 =9 k (1-16) [U *D1*] -n

Study on Pressure Wave Propagation in a Liquid Containing Spherical Bubbles in a Rectangular Duct

NASA Astrophysics Data System (ADS)

Kawahara, Junya; Watanabe, Masao; Kobayashi, Kazumichi

2015-12-01

Pressure wave propagation in a liquid containing several bubbles is numerically investigated. We simulate liner plane wave propagation in a liquid containing 10 spherical bubbles in a rectangular duct with the equation of motion for N spherical bubbles. The sound pressures of the reflected waves from the rigid walls are calculated by using the method of images. The result shows that the phase velocity of the pressure wave propagating in the liquid containing 10 spherical bubbles in the duct agrees well with the low-frequency speed of sound in a homogeneous bubbly liquid.

An experimental investigation of n-hexane at high temperature and pressure.

PubMed

Qiao, Erwei; Zheng, Haifei

2018-10-05

At present, no high temperature experiments on phase change are reported. In this study, we have measured the Raman bands ν s (CH 3 ), ν s (CH 2 ), ν as (CH 3 ), and ν as (CH 2 ) of n-hexane in a hydrothermal diamond cell up to 588 K. We determined that the liquid-solid phase transition pressure of n-hexane is 1.17 GPa, and we also gave a number of high temperatures and pressures data on phase change which are not reported previously. In addition, we defined the solidus of n-hexane which can be represented by the equation P = 8.581T-1550.16, and the relation dP/dT = 8.581 which can be used to calculate the thermodynamic parameters for n-hexane in the liquid-solid phase transition. For all we know, the above two equations are presented here for the first time. Furthermore, it is the first report here in a graphic way on high-temperature phase change in n-hexane, and it is also the first to be shown in the 3-D figure. Copyright © 2018 Elsevier B.V. All rights reserved.

The thermodynamic properties of oxygen and nitrogen. Part 2: Thermodynamic properties of oxygen from 100 R to 600 R with pressure to 5000 psia

NASA Technical Reports Server (NTRS)

Stewart, R. B.; Jacobsen, R. T.; Myers, A. F.

1972-01-01

An equation of state is presented for liquid and gaseous oxygen for temperatures from 100 R to 600 R and pressures to 5000 psia. The pressure-density-temperature data available from the published literature have been reviewed, and appropriate corrections have been applied to bring experimental temperatures into accord with the International Practical Temperature Scale of 1968. Representative comparisons of property values calculated from the equation of state to measured values are included to illustrate the accuracy of the equation of state. The coefficients of the equation of state were determined by a weighted least squares fit to selected published data, and simultaneously to isochoric heat capacity data, and to data which define the phase equilibrium for the saturated liquid and saturated vapor. The equation of state is estimated to be accurate for the liquid to within 0.1 percent in density, to within 0.2 percent for the vapor below the critical temperature and for states above the critical temperatures to 250 K, and within 0.1 percent for supercritical states at temperatures from 250 K to 300 K. The vapor pressure equation is accurate to within + or - 0.01 K between the triple point and the critical point.

Sound velocity measurement in liquid water up to 25 GPa and 900 K: Implications for densities of water at lower mantle conditions

NASA Astrophysics Data System (ADS)

Asahara, Yuki; Murakami, Motohiko; Ohishi, Yasuo; Hirao, Naohisa; Hirose, Kei

2010-01-01

We extended the pressure range of sound velocity measurements for liquid water to 25 GPa and 900 K along the melting curve using a laser heated diamond anvil cell with a combined system of Brillouin scattering and synchrotron X-ray diffraction. Experimental pressure and temperature were obtained by solving simultaneous equations: the melting curve of ice and the equation of state for gold. The sound velocities obtained in liquid water at high pressures and melting temperatures were converted to density using Murnaghan's equation of state by fitting a parameter of the pressure derivative of bulk modulus at 1 GPa. The results are in good agreement with the values predicted by a previously reported equation of state for water based on sound velocity measurements. The equation of state for water obtained in this study could be applicable to water released by dehydration reactions of dense hydrous magnesium silicate phases in cold subducting slabs at lower mantle conditions, although the validity of Murnaghan's equation of state for water should be evaluated in a wider pressure and temperature ranges. The present velocity data provides the basis for future improvement of the accurate thermodynamic model for water at high pressures.

The Noble-Abel Stiffened-Gas equation of state

NASA Astrophysics Data System (ADS)

Le Métayer, Olivier; Saurel, Richard

2016-04-01

Hyperbolic two-phase flow models have shown excellent ability for the resolution of a wide range of applications ranging from interfacial flows to fluid mixtures with several velocities. These models account for waves propagation (acoustic and convective) and consist in hyperbolic systems of partial differential equations. In this context, each phase is compressible and needs an appropriate convex equation of state (EOS). The EOS must be simple enough for intensive computations as well as boundary conditions treatment. It must also be accurate, this being challenging with respect to simplicity. In the present approach, each fluid is governed by a novel EOS named "Noble Abel stiffened gas," this formulation being a significant improvement of the popular "Stiffened Gas (SG)" EOS. It is a combination of the so-called "Noble-Abel" and "stiffened gas" equations of state that adds repulsive effects to the SG formulation. The determination of the various thermodynamic functions and associated coefficients is the aim of this article. We first use thermodynamic considerations to determine the different state functions such as the specific internal energy, enthalpy, and entropy. Then we propose to determine the associated coefficients for a liquid in the presence of its vapor. The EOS parameters are determined from experimental saturation curves. Some examples of liquid-vapor fluids are examined and associated parameters are computed with the help of the present method. Comparisons between analytical and experimental saturation curves show very good agreement for wide ranges of temperature for both liquid and vapor.

A phase-field method to analyze the dynamics of immiscible fluids in porous media

NASA Astrophysics Data System (ADS)

de Paoli, Marco; Roccon, Alessio; Zonta, Francesco; Soldati, Alfredo

2017-11-01

Liquid carbon dioxide (CO2) injected into geological formations (filled with brine) is not completely soluble in the surrounding fluid. For this reason, complex transport phenomena may occur across the interface that separates the two phases (CO2+brine and brine). Inspired by this geophysical instance, we used a Phase-Field Method (PFM) to describe the dynamics of two immiscible fluids in satured porous media. The basic idea of the PFM is to introduce an order parameter (ϕ) that varies continuously across the interfacial layer between the phases and is uniform in the bulk. The equation that describes the distribution of ϕ is the Cahn-Hilliard (CH) equation, which is coupled with the Darcy equation (to evaluate fluid velocity) through the buoyancy and Korteweg stress terms. The governing equations are solved through a pseudo-spectral technique (Fourier-Chebyshev). Our results show that the value of the surface tension between the two phases strongly influences the initial and the long term dynamics of the system. We believe that the proposed numerical approach, which grants an accurate evaluation of the interfacial fluxes of momentum/energy/species, is attractive to describe the transfer mechanism and the overall dynamics of immiscible and partially miscible phases.

An Indirect Method for Vapor Pressure and Phase Change Enthalpy Determination by Thermogravimetry

NASA Astrophysics Data System (ADS)

Giani, Samuele; Riesen, Rudolf; Schawe, Jürgen E. K.

2018-07-01

Vapor pressure is a fundamental property of a pure substance. This property is the pressure of a compound's vapor in thermodynamic equilibrium with its condensed phase (solid or liquid). When phase equilibrium condition is met, phase coexistence of a pure substance involves a continuum interplay of vaporization or sublimation to gas and condensation back to their liquid or solid form, respectively. Thermogravimetric analysis (TGA) techniques are based on mass loss determination and are well suited for the study of such phenomena. In this work, it is shown that TGA method using a reference substance is a suitable technique for vapor pressure determination. This method is easy and fast because it involves a series of isothermal segments. In contrast to original Knudsen's approach, where the use of high vacuum is mandatory, adopting the proposed method a given experimental setup is calibrated under ambient pressure conditions. The theoretical framework of this method is based on a generalization of Langmuir equation of free evaporation: The real strength of the proposed method is the ability to determine the vapor pressure independently of the molecular mass of the vapor. A demonstration of this method has been performed using the Clausius-Clapeyron equation of state to derive the working equation. This algorithm, however, is adaptive and admits the use of other equations of state. The results of a series of experiments with organic molecules indicate that the average difference of the measured and the literature vapor pressure amounts to about 5 %. Vapor pressure determined in this study spans from few mPa up to several kPa. Once the p versus T diagram is obtained, phase transition enthalpy can additionally be calculated from the data.

Study of cyanide wastewater treatment by dispersion supported liquid membrane using trioctylamine and kerosene as liquid membrane.

PubMed

Li, Guo Ping; Xue, Juan Qin; Yu, Li Hua; Liu, Ni Na

2015-01-01

A certain amount of cyanide is present in wastewater of various industrial processes, such as wet extraction of gold, coal processing, electroplating and other industries. In this work, an experimental study regarding transport of cyanide through a dispersion supported liquid membrane was performed. A model was established to describe the reaction and transport of CN(I) in the supported liquid membrane and the mass transfer kinetics equations were deduced. Through mass transfer kinetic equation it was derived that, when the carrier concentration was under certain conditions, there was a linear relationship between the reciprocal of the permeability coefficient of CN(I) (1/Pc) and n-th power of the concentration of H+ (cnH+), and the parameters Δa(δa/da) and Δo(δ0/d0) could be obtained from the slope and intercept of the straight line. Then the diffusion coefficient do and the diffusion layer thickness δo of the phase interface between the feed phase and membrane phase could be calculated. Factors affecting migration of CN(I) were analyzed, and the stable removal rate of CN(I) was more than 90% with carrier concentration (%TOA) of 2%, feed phase pH of 4, initial CN(I) concentration of 30 mg/L, stirring time of 1 hour, volume ratio of membrane solution to NaOH solution of 2:1, strip phase concentration of 2 mol/L. The results showed that the overall mass transfer rate increased first and then decreased with an increase of TOA concentration, organic-to-strip volume ratio, and strip concentration. Furthermore, the transport percentage of CN(I) was increased, the stability of membrane was enhanced, and the lifetime of the membrane was extended.

A Modified Benedict-Webb-Rubin Equation of State for the Thermodynamic Properties of R152a (1,1-difluoroethane)

NASA Astrophysics Data System (ADS)

Outcalt, Stephanie L.; McLinden, Mark O.

1996-03-01

A modified Benedict-Webb-Rubin (MBWR) equation of state has been developed for R152a (1,1-difluoroethane). The correlation is based on a selection of available experimental thermodynamic property data. Single-phase pressure-volume-temperature (PVT), heat capacity, and sound speed data, as well as second virial coefficient, vapor pressure, and saturated liquid and saturated vapor density data, were used with multi-property linear least-squares fitting to determine the 32 adjustable coefficients of the MBWR equation. Ancillary equations representing the vapor pressure, saturated liquid and saturated vapor densities, and the ideal gas heat capacity were determined. Coefficients for the equation of state and the ancillary equations are given. Experimental data used in this work covered temperatures from 162 K to 453 K and pressures to 35 MPa. The MBWR equation established in this work may be used to predict thermodynamic properties of R152a from the triple-point temperature of 154.56 K to 500 K and for pressures up to 60 MPa except in the immediate vicinity of the critical point.

Physico-Chemical Properties and Phase Behaviour of Pyrrolidinium-Based Ionic Liquids

PubMed Central

Domańska, Urszula

2010-01-01

A review of the relevant literature on 1-alkyl-1-methylpyrrolidinium-based ionic liquids has been presented. The phase diagrams for the binary systems of {1-ethyl-1-methylpyrrolidinium trifluoromethanesulfonate (triflate) [EMPYR][CF3SO3] + water, or + 1-butanol} and for the binary systems of {1-propyl-1-methylpyrrolidinium trifluoromethanesulfonate (triflate) [PMPYR][CF3SO3] + water, or + an alcohol (1-butanol, 1-hexanol, 1-octanol, 1-decanol)} have been determined at atmospheric pressure using a dynamic method. The influence of alcohol chain length was discussed for the [PMPYR][CF3SO3]. A systematic decrease in the solubility was observed with an increase of the alkyl chain length of an alcohol. (Solid + liquid) phase equilibria with complete miscibility in the liquid phase region were observed for the systems involving water and alcohols. The solubility of the ionic liquid increases as the alkyl chain length on the pyrrolidinium cation increases. The correlation of the experimental data has been carried out using the Wilson, UNIQUAC and the NRTL equations. The phase diagrams reported here have been compared to the systems published earlier with the 1-alkyl-1-methylpyrrolidinium-based ionic liquids. The influence of the cation and anion on the phase behaviour has been discussed. The basic thermal properties of pure ILs, i.e., melting temperature and the enthalpy of fusion, the solid-solid phase transition temperature and enthalpy have been measured using a differential scanning microcalorimetry technique. PMID:20480044

Modeling of Thermal Performance of Multiphase Nuclear Fuel Cell Under Variable Gravity Conditions

NASA Technical Reports Server (NTRS)

Ding, Z.; Anghaie, S.

1996-01-01

A unique numerical method has been developed to model the dynamic processes of bulk evaporation and condensation processes, associated with internal heat generation and natural convection under different gravity levels. The internal energy formulation, for the bulk liquid-vapor phase change problems in an encapsulated container, was employed. The equations, governing the conservation of mass, momentum and energy for both phases involved in phase change, were solved. The thermal performance of a multiphase uranium tetra-fluoride fuel element under zero gravity, micro-gravity and normal gravity conditions has been investigated. The modeling yielded results including the evolution of the bulk liquid-vapor phase change process, the evolution of the liquid-vapor interface, the formation and development of the liquid film covering the side wall surface, the temperature distribution and the convection flow field in the fuel element. The strong dependence of the thermal performance of such multiphase nuclear fuel cell on the gravity condition has been revealed. Under all three gravity conditions, 0-g, 10(exp -3)-g, and 1-g, the liquid film is formed and covers the entire side wall. The liquid film covering the side wall is more isothermalized at the wall surface, which can prevent the side wall from being over-heated. As the gravity increases, the liquid film is thinner, the temperature gradient is larger across the liquid film and smaller across the vapor phase. This investigation provides valuable information about the thermal performance of multi-phase nuclear fuel element for the potential space and ground applications.

Quantitative evaluation of colloidal stability of antibody solutions using PEG-induced liquid-liquid phase separation.

PubMed

Wang, Ying; Latypov, Ramil F; Lomakin, Aleksey; Meyer, Julie A; Kerwin, Bruce A; Vunnum, Suresh; Benedek, George B

2014-05-05

Colloidal stability of antibody solutions, i.e., the propensity of the folded protein to precipitate, is an important consideration in formulation development of therapeutic monoclonal antibodies. In a protein solution, different pathways including crystallization, colloidal aggregation, and liquid-liquid phase separation (LLPS) can lead to the formation of precipitates. The kinetics of crystallization and aggregation are often slow and vary from protein to protein. Due to the diverse mechanisms of these protein condensation processes, it is a challenge to develop a standardized test for an early evaluation of the colloidal stability of antibody solutions. LLPS would normally occur in antibody solutions at sufficiently low temperature, provided that it is not preempted by freezing of the solution. Poly(ethylene glycol) (PEG) can be used to induce LLPS at temperatures above the freezing point. Here, we propose a colloidal stability test based on inducing LLPS in antibody solutions and measuring the antibody concentration of the dilute phase. We demonstrate experimentally that such a PEG-induced LLPS test can be used to compare colloidal stability of different antibodies in different solution conditions and can be readily applied to high-throughput screening. We have derived an equation for the effects of PEG concentration and molecular weight on the results of the LLPS test. Finally, this equation defines a binding energy in the condensed phase, which can be determined in the PEG-induced LLPS test. This binding energy is a measure of attractive interactions between antibody molecules and can be used for quantitative characterization of the colloidal stability of antibody solutions.

Recursion equations in predicting band width under gradient elution.

PubMed

Liang, Heng; Liu, Ying

2004-06-18

The evolution of solute zone under gradient elution is a typical problem of non-linear continuity equation since the local diffusion coefficient and local migration velocity of the mass cells of solute zones are the functions of position and time due to space- and time-variable mobile phase composition. In this paper, based on the mesoscopic approaches (Lagrangian description, the continuity theory and the local equilibrium assumption), the evolution of solute zones in space- and time-dependent fields is described by the iterative addition of local probability density of the mass cells of solute zones. Furthermore, on macroscopic levels, the recursion equations have been proposed to simulate zone migration and spreading in reversed-phase high-performance liquid chromatography (RP-HPLC) through directly relating local retention factor and local diffusion coefficient to local mobile phase concentration. This new approach differs entirely from the traditional theories on plate concept with Eulerian description, since band width recursion equation is actually the accumulation of local diffusion coefficients of solute zones to discrete-time slices. Recursion equations and literature equations were used in dealing with same experimental data in RP-HPLC, and the comparison results show that the recursion equations can accurately predict band width under gradient elution.

Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: Application to silicon dioxide

DOE PAGES

Sjostrom, Travis; Crockett, Scott

2015-09-02

The liquid regime equation of state of silicon dioxide SiO 2 is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the α-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing amore » new liquid regime equation of state table for SiO 2.« less

Focal length hysteresis of a double-liquid lens based on electrowetting

NASA Astrophysics Data System (ADS)

Peng, Runling; Wang, Dazhen; Hu, Zhiwei; Chen, Jiabi; Zhuang, Songlin

2013-02-01

In this paper, an extended Young equation especially suited for an ideal cylindrical double-liquid variable-focus lens is derived by means of an energy minimization method. Based on the extended Young equation, a kind of focal length hysteresis effect is introduced into the double-liquid variable-focus lens. Such an effect can be explained theoretically by adding a force of friction to the tri-phase contact line. Theoretical analysis shows that the focal length at a particular voltage can be different depending on whether the applied voltage is increasing or decreasing, that is, there is a focal length hysteresis effect. Moreover, the focal length at a particular voltage must be larger when the voltage is rising than when it is dropping. These conclusions are also verified by experiments.

Sizes of nanobubbles from nucleation rate measurements

NASA Astrophysics Data System (ADS)

Wilemski, G.

2003-03-01

In homogeneous bubble nucleation, the critical nucleus typically has nanometer dimensions. The volume V of a critical bubble can be determined from the simple equation (partial W/partial p)_T=V, where W is the reversible work of nucleus formation and p is the ambient pressure of the liquid phase in which bubble formation is occurring. The relation, W/kT=-ln J+ln A, where J is the steady state nucleation rate and A is the weakly pressure-dependent kinetic prefactor, allows V to be determined from rate measurements. The original derivation of this equation for V from the nucleation theorem was limited to one-component, ideal gas bubbles with a gas density much smaller than that of the ambient liquid. [D. Kashchiev, Nucleation: basic theory with applications (Butterworth-Heinemann, Oxford, 2000) p. 226.] The result is actually much more general, and it will be shown that it applies to multi-component, nonideal gas bubbles, provided the same density inequality holds. When the bubble phase and liquid densities are comparable, a more complicated, but also general and rigorous result is found.

An experimental and theoretical evaluation of increased thermal diffusivity phase change devices

NASA Technical Reports Server (NTRS)

White, S. P.; Golden, J. O.; Stermole, F. J.

1972-01-01

This study was to experimentally evaluate and mathematically model the performance of phase change thermal control devices containing high thermal conductivity metal matrices. Three aluminum honeycomb filters were evaluated at five different heat flux levels using n-oct-adecane as the test material. The system was mathematically modeled by approximating the partial differential equations with a three-dimensional implicit alternating direction technique. The mathematical model predicts the system quite well. All of the phase change times are predicted. The heating of solid phase is predicted exactly while there is some variation between theoretical and experimental results in the liquid phase. This variation in the liquid phase could be accounted for by the fact that there are some heat losses in the cell and there could be some convection in the experimental system.

Effects of elongation on the phase behavior of the Gay-Berne fluid

NASA Astrophysics Data System (ADS)

Brown, Julian T.; Allen, Michael P.; Martín del Río, Elvira; Miguel, Enrique De

1998-06-01

In this paper we present a computer simulation study of the phase behavior of the Gay-Berne liquid crystal model, concentrating on the effects of varying the molecular elongation κ. We study a range of length-to-width parameters 3<=κ<=4, using a variety of molecular dynamics and Monte Carlo techniques, obtaining a guide to the phase behavior for each shape studied. We observe vapor (V), isotropic liquid (I), nematic (N), smectic-A (SA) and smectic-B (SB) liquid crystal phases. Within the small range of elongation studied, the phase diagram shows significant changes. On increasing κ, the liquid-vapor critical point moves to lower temperature until it falls below the I-SB coexistence line, around κ=3.4, where liquid-vapor coexistence proves hard to establish. The liquid-vapor critical point seems to be completely absent at κ=4.0. Another dramatic effect is the growth of a stable SA ``island'' in the phase diagram at elongations slightly above κ=3.0. The SA range extends to both higher and lower temperatures as κ is increased. Also as κ is increased, the I-N transition is seen to move to lower density (and pressure) at given temperature. The lowest temperature at which the nematic phase is stable does not vary dramatically with κ. On cooling, no SB-crystal transition can be identified in the equation of state for any of these elongations; we suggest that, on the basis of simulation evidence, SB and crystal are really the same phase for these models.

Electron transport in biomolecular gaseous and liquid systems: theory, experiment and self-consistent cross-sections

NASA Astrophysics Data System (ADS)

White, R. D.; Cocks, D.; Boyle, G.; Casey, M.; Garland, N.; Konovalov, D.; Philippa, B.; Stokes, P.; de Urquijo, J.; González-Magaña, O.; McEachran, R. P.; Buckman, S. J.; Brunger, M. J.; Garcia, G.; Dujko, S.; Petrovic, Z. Lj

2018-05-01

Accurate modelling of electron transport in plasmas, plasma-liquid and plasma-tissue interactions requires (i) the existence of accurate and complete sets of cross-sections, and (ii) an accurate treatment of electron transport in these gaseous and soft-condensed phases. In this study we present progress towards the provision of self-consistent electron-biomolecule cross-section sets representative of tissue, including water and THF, by comparison of calculated transport coefficients with those measured using a pulsed-Townsend swarm experiment. Water–argon mixtures are used to assess the self-consistency of the electron-water vapour cross-section set proposed in de Urquijo et al (2014 J. Chem. Phys. 141 014308). Modelling of electron transport in liquids and soft-condensed matter is considered through appropriate generalisations of Boltzmann’s equation to account for spatial-temporal correlations and screening of the electron potential. The ab initio formalism is applied to electron transport in atomic liquids and compared with available experimental swarm data for these noble liquids. Issues on the applicability of the ab initio formalism for krypton are discussed and addressed through consideration of the background energy of the electron in liquid krypton. The presence of self-trapping (into bubble/cluster states/solvation) in some liquids requires a reformulation of the governing Boltzmann equation to account for the combined localised–delocalised nature of the resulting electron transport. A generalised Boltzmann equation is presented which is highlighted to produce dispersive transport observed in some liquid systems.

Thermodynamics of HMX Polymorphs and HMX/RDX Mixtures

DOE PAGES

Myint, Philip C.; Nichols, Albert L.

2016-12-09

In this paper, we present thermodynamic models for the five most commonly studied phases of the energetic material octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): liquid HMX and four solid polymorphs (α-, β-, γ-, and δ-HMX). We show results for the density, heat capacity, bulk modulus, and sound speed, as well as a phase diagram that illustrates the temperature and pressure regions over which the various HMX phases are most thermodynamically stable. The models are based on the same equation of state presented in our recently published paper [Myint et al., Ind. Eng. Chem. Res., 2016, 55, 2252] on another energetic material, hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Wemore » combine our HMX and RDX models together so that the equation of state can also be applied to liquid and solid mixtures of HMX/RDX. This allows us to generate an HMX/RDX phase diagram and calculate the enthalpy change associated with a few different kinds of phase transitions that these mixtures may undergo. Our paper is the first to present a single equation of state that is capable of modeling both pure HMX and HMX/RDX mixtures. A distinct feature of HMX is the strongly metastable nature of its polymorphs. This has caused some ambiguity in the literature regarding the thermodynamic stability of α-HMX. Finally, by examining possible arrangements for the relative order of the six different solid-solid transition (α–β, α–γ, α–δ, β–γ, β–δ, and γ–δ) temperatures, we conclude that α-HMX must be thermodynamically stable so that the HMX phase diagram must have an α phase region.« less

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

Myint, Philip C.; Nichols, Albert L.

In this paper, we present thermodynamic models for the five most commonly studied phases of the energetic material octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): liquid HMX and four solid polymorphs (α-, β-, γ-, and δ-HMX). We show results for the density, heat capacity, bulk modulus, and sound speed, as well as a phase diagram that illustrates the temperature and pressure regions over which the various HMX phases are most thermodynamically stable. The models are based on the same equation of state presented in our recently published paper [Myint et al., Ind. Eng. Chem. Res., 2016, 55, 2252] on another energetic material, hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Wemore » combine our HMX and RDX models together so that the equation of state can also be applied to liquid and solid mixtures of HMX/RDX. This allows us to generate an HMX/RDX phase diagram and calculate the enthalpy change associated with a few different kinds of phase transitions that these mixtures may undergo. Our paper is the first to present a single equation of state that is capable of modeling both pure HMX and HMX/RDX mixtures. A distinct feature of HMX is the strongly metastable nature of its polymorphs. This has caused some ambiguity in the literature regarding the thermodynamic stability of α-HMX. Finally, by examining possible arrangements for the relative order of the six different solid-solid transition (α–β, α–γ, α–δ, β–γ, β–δ, and γ–δ) temperatures, we conclude that α-HMX must be thermodynamically stable so that the HMX phase diagram must have an α phase region.« less

Melting Curve of Molecular Crystal GeI4

NASA Astrophysics Data System (ADS)

Fuchizaki, Kazuhiro; Hamaya, Nozomu

2014-07-01

In situ synchrotron x-ray diffraction measurements were carried out to determine the melting curve of the molecular crystal GeI4. We found that the melting line rapidly increases with a pressure up to about 3 GPa, at which it abruptly breaks. Such a strong nonlinear shape of the melting curve can be approximately captured by the Kumari-Dass-Kechin equation. The parameters involved in the equation could be determined from the equation of state for the crystalline phase, which was also established in the present study. The melting curve predicted from the equation approaches the actual melting curve as the degree of approximation involved in obtaining the equation is improved. However, the treatment is justifiable only if the slope of the melting curve is everywhere continuous. We believe that this is not the case for GeI4's melting line at the breakpoint, as inferred from the nature of breakdown of the Kraut-Kennedy and the Magalinskii-Zubov relationships.The breakpoint may then be a triple point among the crystalline phase and two possible liquid phases.

Decay of the 3D viscous liquid-gas two-phase flow model with damping

NASA Astrophysics Data System (ADS)

Zhang, Yinghui

2016-08-01

We establish the optimal Lp - L2(1 ≤ p < 6/5) time decay rates of the solution to the Cauchy problem for the 3D viscous liquid-gas two-phase flow model with damping and analyse the influences of the damping on the qualitative behaviors of solution. It is observed that the fraction effect of the damping affects the dispersion of fluids and enhances the time decay rate of solution. Our method of proof consists of Hodge decomposition technique, Lp - L2 estimates for the linearized equations, and delicate energy estimates.

A simple level set method for solving Stefan problems

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

Chen, S.; Merriman, B.; Osher, S.

1997-07-15

Discussed in this paper is an implicit finite difference scheme for solving a heat equation and a simple level set method for capturing the interface between solid and liquid phases which are used to solve Stefan problems.

Quantitative analysis of matrine in liquid crystalline nanoparticles by HPLC.

PubMed

Peng, Xinsheng; Li, Baohong; Hu, Min; Ling, Yahao; Tian, Yuan; Zhou, Yanxing; Zhou, Yanfang

2014-01-01

A reversed-phase high-performance liquid chromatographic method has been developed to quantitatively determine matrine in liquid crystal nanoparticles. The chromatographic method is carried out using an isocratic system. The mobile phase was composed of methanol-PBS(pH6.8)-triethylamine (50 : 50 : 0.1%) with a flow rate of 1 mL/min with SPD-20A UV/vis detector and the detection wavelength was at 220 nm. The linearity of matrine is in the range of 1.6 to 200.0  μ g/mL. The regression equation is y = 10706x - 2959 (R (2) = 1.0). The average recovery is 101.7%; RSD = 2.22%  (n = 9). This method provides a simple and accurate strategy to determine matrine in liquid crystalline nanoparticle.

Ab initio calculation of the electronic absorption spectrum of liquid water

NASA Astrophysics Data System (ADS)

Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

2014-04-01

The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O-H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

Evaluation of on-board hydrogen storage methods for hypersonic vehicles

NASA Technical Reports Server (NTRS)

Akyurtlu, Ates; Akyurtlu, J. F.; Adeyiga, A. A.; Perdue, Samara; Northam, G. B.

1989-01-01

Hydrogen is the foremost candidate as a fuel for use in high speed transport. Since any aircraft moving at hypersonic speeds must have a very slender body, means of decreasing the storage volume requirements below that for liquid hydrogen are needed. The total performance of the hypersonic plane needs to be considered for the evaluation of candidate fuel and storage systems. To accomplish this, a simple model for the performance of a hypersonic plane is presented. To allow for the use of different engines and fuels during different phases of flight, the total trajectory is divided into three phases: subsonic-supersonic, hypersonic and rocket propulsion phase. The fuel fraction for the first phase is found be a simple energy balance using an average thrust to drag ratio for this phase. The hypersonic flight phase is investigated in more detail by taking small altitude increments. This approach allowed the use of flight profiles other than the constant dynamic pressure flight. The effect of fuel volume on drag, structural mass and tankage mass was introduced through simplified equations involving the characteristic dimension of the plane. The propellant requirement for the last phase is found by employing the basic rocket equations. The candidate fuel systems such as the cryogenic fuel combinations and solid and liquid endothermic hydrogen generators are first screened thermodynamically with respect to their energy densities and cooling capacities and then evaluated using the above model.

A cavitation transition in the energy landscape of simple cohesive liquids and glasses

NASA Astrophysics Data System (ADS)

Altabet, Y. Elia; Stillinger, Frank H.; Debenedetti, Pablo G.

2016-12-01

In particle systems with cohesive interactions, the pressure-density relationship of the mechanically stable inherent structures sampled along a liquid isotherm (i.e., the equation of state of an energy landscape) will display a minimum at the Sastry density ρS. The tensile limit at ρS is due to cavitation that occurs upon energy minimization, and previous characterizations of this behavior suggested that ρS is a spinodal-like limit that separates all homogeneous and fractured inherent structures. Here, we revisit the phenomenology of Sastry behavior and find that it is subject to considerable finite-size effects, and the development of the inherent structure equation of state with system size is consistent with the finite-size rounding of an athermal phase transition. What appears to be a continuous spinodal-like point at finite system sizes becomes discontinuous in the thermodynamic limit, indicating behavior akin to a phase transition. We also study cavitation in glassy packings subjected to athermal expansion. Many individual expansion trajectories averaged together produce a smooth equation of state, which we find also exhibits features of finite-size rounding, and the examples studied in this work give rise to a larger limiting tension than for the corresponding landscape equation of state.

The thermodynamic properties of oxygen and nitrogen. Part 1: Thermodynamic properties of nitrogen from 115 R to 3500 R with pressures to 150000 psia

NASA Technical Reports Server (NTRS)

Stewart, R. B.; Jacobsen, R. T.; Myers, A. F.

1972-01-01

An equation of state is presented for liquid and gaseous nitrogen for temperatures from 115 R to 3500 R and pressures to 150,000 psia. All of the pressure-density-temperature data available from the published literature have been reviewed, and appropriate corrections have been identified and applied to bring experimental temperatures into accord with the International Practical Temperature Scale of 1968. Comparisons of property values calculated from the equation of state to measured values are included to illustrate the accuracy of the equation in representing the data. The coefficients of the equation of state were determined by a weighted least squares fit to selected published data and, simultaneously, to constant volume data determined by corresponding states analysis from oxygen data, and to data which define the phase equilibrium criteria for the saturated liquid and saturated vapor. The methods of weighting the various data for simultaneous fitting are presented and discussed. The equation of state is estimated to be accurate to within 0.5 percent in the liquid region, to within 0.1 percent for supercritical isotherms up to 15,000 psia, and to within 0.3 percent from 15,000 to 150,000 psia.

Vapor-Phase Infrared Absorptivity Coefficient of HN1

DTIC Science & Technology

2013-08-01

the boil-off of a bulk liquid nitrogen tank, across an alumina Soxhlet thimble in a glass holder filled with the analyte. A vapor–liquid...with mass spectrometry (MS) yielded the results shown in Table 3. Table 3. Results from Analysis of HN1 Sample Used for Determination of...2 yields (3) Equation 3 can then be solved at each frequency using a least-squares approach. This was

The Noble-Abel Stiffened-Gas equation of state

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

Le Métayer, Olivier, E-mail: olivier.lemetayer@univ-amu.fr; Saurel, Richard, E-mail: richard.saurel@univ-amu.fr; RS2N, 371 Chemin de Gaumin, 83640 Saint-Zacharie

2016-04-15

Hyperbolic two-phase flow models have shown excellent ability for the resolution of a wide range of applications ranging from interfacial flows to fluid mixtures with several velocities. These models account for waves propagation (acoustic and convective) and consist in hyperbolic systems of partial differential equations. In this context, each phase is compressible and needs an appropriate convex equation of state (EOS). The EOS must be simple enough for intensive computations as well as boundary conditions treatment. It must also be accurate, this being challenging with respect to simplicity. In the present approach, each fluid is governed by a novel EOSmore » named “Noble Abel stiffened gas,” this formulation being a significant improvement of the popular “Stiffened Gas (SG)” EOS. It is a combination of the so-called “Noble-Abel” and “stiffened gas” equations of state that adds repulsive effects to the SG formulation. The determination of the various thermodynamic functions and associated coefficients is the aim of this article. We first use thermodynamic considerations to determine the different state functions such as the specific internal energy, enthalpy, and entropy. Then we propose to determine the associated coefficients for a liquid in the presence of its vapor. The EOS parameters are determined from experimental saturation curves. Some examples of liquid-vapor fluids are examined and associated parameters are computed with the help of the present method. Comparisons between analytical and experimental saturation curves show very good agreement for wide ranges of temperature for both liquid and vapor.« less

Phase transformations in an ascending adiabatic mixed-phase cloud volume

NASA Astrophysics Data System (ADS)

Pinsky, M.; Khain, A.; Korolev, A.

2015-04-01

Regimes of liquid-ice coexistence that may form in an adiabatic parcel ascending at constant velocity at freezing temperatures are investigated. Four zones with different microphysical structures succeeding one another along the vertical direction have been established. On the basis of a novel balance equation, analytical expressions are derived to determine the conditions specific for each of these zones. In particular, the necessary and sufficient conditions for formation of liquid water phase within an ascending parcel containing only ice particles are determined. The results are compared to findings reported in earlier studies. The role of the Wegener-Bergeron-Findeisen mechanism in the phase transformation is analyzed. The dependence of the phase relaxation time on height in the four zones is investigated on the basis of a novel analytical expression. The results obtained in the study can be instrumental for analysis and interpretation of observed mixed-phase clouds.

Effects of solvent composition in the normal-phase liquid chromatography of alkylphenols and naphthols

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

Hurtubise, R.J.; Hussain, A.; Silver, H.F.

1981-11-01

The normal-phase liquid chromatographic models of Scott, Snyder, and Soczewinski were considered for a ..mu..-Bondapak NH/sub 2/ stationary phase. n-Heptane:2-propanol and n-heptane:ethyl acetate mobile phases of different compositions were used. Linear relationships were obtained from graphs of log K' vs. log mole fraction of the strong solvent for both n-heptane:2-propanol and n-heptane:ethyl acetate mobile phases. A linear relationship was obtained between the reciprocal of corrected retention volume and % wt/v of 2-propanol but not between the reciprocal of corrected retention volume and % wt/v of ethyl acetate. The slopes and intercept terms from the Snyder and Soczewinski models were foundmore » to approximately describe interactions with ..mu..-Bondapak NH/sub 2/. Capacity factors can be predicted for the compounds by using the equations obtained from mobile phase composition variation experiments.« less

Large eddy simulation of cavitating flows

NASA Astrophysics Data System (ADS)

Gnanaskandan, Aswin; Mahesh, Krishnan

2014-11-01

Large eddy simulation on unstructured grids is used to study hydrodynamic cavitation. The multiphase medium is represented using a homogeneous equilibrium model that assumes thermal equilibrium between the liquid and the vapor phase. Surface tension effects are ignored and the governing equations are the compressible Navier Stokes equations for the liquid/vapor mixture along with a transport equation for the vapor mass fraction. A characteristic-based filtering scheme is developed to handle shocks and material discontinuities in non-ideal gases and mixtures. A TVD filter is applied as a corrector step in a predictor-corrector approach with the predictor scheme being non-dissipative and symmetric. The method is validated for canonical one dimensional flows and leading edge cavitation over a hydrofoil, and applied to study sheet to cloud cavitation over a wedge. This work is supported by the Office of Naval Research.

High-temperature phase relations and thermodynamics in the iron-lead-sulfur system

NASA Astrophysics Data System (ADS)

Eric, R. Hurman; Ozok, Hakan

1994-01-01

The PbS activities in FeS-PbS liquid mattes were obtained at 1100 °C and 1200 °C by the dew-point method. Negative deviations were observed, and the liquid-matte solutions were modeled by the Krupkowski formalism. The liquid boundaries of the FeS-PbS phase diagram were derived from the model equations yielding a eutectic temperature of 842 °C at X Pbs = 0.46. A phase diagram of the pseudobinary FeS-PbS was also verified experimentally by quenching samples equilibrated in evacuated and sealed silica capsules. No terminal solid solution ranges could be found. Within the Fe-Pb-S ternary system, the boundaries of the immiscibility region together with the tie-line distributions were established at 1200 °C. Activities of Pb were measured by the dew-point technique along the metal-rich boundary of the miscibility gap. Activities of Fe, Pb, and S, along the miscibility gap were also calculated by utilizing the bounding binary thermodynamics, phase equilibria, and tie-lines.

FINITE-ELEMENT ANALYSIS OF MULTIPHASE IMMISCIBLE FLOW THROUGH SOILS

EPA Science Inventory

A finite-element model is developed for multiphase flow through soil involving three immiscible fluids: namely, air, water, and a nonaqueous phase liquid (NAPL). A variational method is employed for the finite-element formulation corresponding to the coupled differential equation...

Corner-transport-upwind lattice Boltzmann model for bubble cavitation

NASA Astrophysics Data System (ADS)

Sofonea, V.; Biciuşcǎ, T.; Busuioc, S.; Ambruş, Victor E.; Gonnella, G.; Lamura, A.

2018-02-01

Aiming to study the bubble cavitation problem in quiescent and sheared liquids, a third-order isothermal lattice Boltzmann model that describes a two-dimensional (2D) fluid obeying the van der Waals equation of state, is introduced. The evolution equations for the distribution functions in this off-lattice model with 16 velocities are solved using the corner-transport-upwind (CTU) numerical scheme on large square lattices (up to 6144 ×6144 nodes). The numerical viscosity and the regularization of the model are discussed for first- and second-order CTU schemes finding that the latter choice allows to obtain a very accurate phase diagram of a nonideal fluid. In a quiescent liquid, the present model allows us to recover the solution of the 2D Rayleigh-Plesset equation for a growing vapor bubble. In a sheared liquid, we investigated the evolution of the total bubble area, the bubble deformation, and the bubble tilt angle, for various values of the shear rate. A linear relation between the dimensionless deformation coefficient D and the capillary number Ca is found at small Ca but with a different factor than in equilibrium liquids. A nonlinear regime is observed for Ca≳0.2 .

Infiltration of Liquid Droplets Into Porous Media: Effects of Dynamic Contact Angle and Contact Angle Hysteresis

NASA Astrophysics Data System (ADS)

Hilpert, M.

2008-12-01

Infiltration of liquid droplets into dry porous media occurs when rain drops fall onto soil, when accidentally spilling organic liquid (e.g., gasoline and chlorinated solvents) onto ground, or when aerosol pesticides are not intercepted by the vegetation and then released to soils. If harmful chemicals are released from the droplet into the atmosphere through evaporation, it is important to know the time of infiltration. We developed a theory for infiltration, which accounts for a general model for the dynamic contact angle between the droplet and the porous medium as well as contact angle hysteresis. Our theory assumes the droplet to have the shape of a spherical cap and the pressure within the droplet to be uniform. The theory shows that droplet infiltration involves three phases due to contact angle hysteresis: (1) an increasing drawing area (IDA) phase during which the interface between the droplet and the porous medium increases, (2) a constant drawing area (CDA) phase during which the contact line of the droplet remains pinned, and (3) a decreasing drawing area (DDA) phase. We find that infiltration always consists of a cascade process formed by the IDA, CDA, and DDA phases, where the entire process may begin or end in any of the three phases. The entire process is formulated with four nondimensional parameters: three contact angles (initial, advancing, and receding) and a porous permeability parameter that depends on porous medium geometry. The total time of infiltration and the time dependence of drawing area are critically affected by the occurrence of the IDA, CDA, and DDA phases as well as by the permeability. In general, the IDA and DDA phases are described by integro-differential equations. With ordinary differential equations (ODEs), we are able to approximate the IDA phase and to describe exactly infiltration processes that starts out with the CDA or DDA phase.

Combustion and flow modelling applied to the OMV VTE

NASA Technical Reports Server (NTRS)

Larosiliere, Louis M.; Jeng, San-Mou

1990-01-01

A predictive tool for hypergolic bipropellant spray combustion and flow evolution in the OMV VTE (orbital maneuvering vehicle variable thrust engine) is described. It encompasses a computational technique for the gas phase governing equations, a discrete particle method for liquid bipropellant sprays, and constitutive models for combustion chemistry, interphase exchanges, and unlike impinging liquid hypergolic stream interactions. Emphasis is placed on the phenomenological modelling of the hypergolic liquid bipropellant gasification processes. An application to the OMV VTE combustion chamber is given in order to show some of the capabilities and inadequacies of this tool.

Enthalpy-based multiple-relaxation-time lattice Boltzmann method for solid-liquid phase-change heat transfer in metal foams.

PubMed

Liu, Qing; He, Ya-Ling; Li, Qing

2017-08-01

In this paper, an enthalpy-based multiple-relaxation-time (MRT) lattice Boltzmann (LB) method is developed for solid-liquid phase-change heat transfer in metal foams under the local thermal nonequilibrium (LTNE) condition. The enthalpy-based MRT-LB method consists of three different MRT-LB models: one for flow field based on the generalized non-Darcy model, and the other two for phase-change material (PCM) and metal-foam temperature fields described by the LTNE model. The moving solid-liquid phase interface is implicitly tracked through the liquid fraction, which is simultaneously obtained when the energy equations of PCM and metal foam are solved. The present method has several distinctive features. First, as compared with previous studies, the present method avoids the iteration procedure; thus it retains the inherent merits of the standard LB method and is superior to the iteration method in terms of accuracy and computational efficiency. Second, a volumetric LB scheme instead of the bounce-back scheme is employed to realize the no-slip velocity condition in the interface and solid phase regions, which is consistent with the actual situation. Last but not least, the MRT collision model is employed, and with additional degrees of freedom, it has the ability to reduce the numerical diffusion across the phase interface induced by solid-liquid phase change. Numerical tests demonstrate that the present method can serve as an accurate and efficient numerical tool for studying metal-foam enhanced solid-liquid phase-change heat transfer in latent heat storage. Finally, comparisons and discussions are made to offer useful information for practical applications of the present method.

Enthalpy-based multiple-relaxation-time lattice Boltzmann method for solid-liquid phase-change heat transfer in metal foams

NASA Astrophysics Data System (ADS)

Liu, Qing; He, Ya-Ling; Li, Qing

2017-08-01

In this paper, an enthalpy-based multiple-relaxation-time (MRT) lattice Boltzmann (LB) method is developed for solid-liquid phase-change heat transfer in metal foams under the local thermal nonequilibrium (LTNE) condition. The enthalpy-based MRT-LB method consists of three different MRT-LB models: one for flow field based on the generalized non-Darcy model, and the other two for phase-change material (PCM) and metal-foam temperature fields described by the LTNE model. The moving solid-liquid phase interface is implicitly tracked through the liquid fraction, which is simultaneously obtained when the energy equations of PCM and metal foam are solved. The present method has several distinctive features. First, as compared with previous studies, the present method avoids the iteration procedure; thus it retains the inherent merits of the standard LB method and is superior to the iteration method in terms of accuracy and computational efficiency. Second, a volumetric LB scheme instead of the bounce-back scheme is employed to realize the no-slip velocity condition in the interface and solid phase regions, which is consistent with the actual situation. Last but not least, the MRT collision model is employed, and with additional degrees of freedom, it has the ability to reduce the numerical diffusion across the phase interface induced by solid-liquid phase change. Numerical tests demonstrate that the present method can serve as an accurate and efficient numerical tool for studying metal-foam enhanced solid-liquid phase-change heat transfer in latent heat storage. Finally, comparisons and discussions are made to offer useful information for practical applications of the present method.

Physicochemical properties and solubility of alkyl-(2-hydroxyethyl)-dimethylammonium bromide.

PubMed

Domańska, Urszula; Bogel-Łukasik, Rafał

2005-06-23

Quaternary ammonium salts, which are precursors of ionic liquids, have been prepared from N,N-dimethylethanolamine as a substrate. The paper includes specific basic characterization of synthesized compounds via the following procedures: nuclear magnetic resonance (NMR) and Fourier transform infrared (FTIR) spectra, water content, mass spectroscopy (MS) spectra, temperatures of decompositions, basic thermodynamic properties of pure ionic liquids (the melting point, enthalpy of fusion, enthalpy of solid-solid phase transition, glass transition), and the difference in the solute heat capacity between the liquid and solid at the melting temperature determined by differential scanning calorimetry (DSC). The (solid + liquid) phase equilibria of binary mixtures containing (quaternary ammonium salt + water, or + 1-octanol) has been measured by a dynamic method over wide range of temperatures, from 230 K to 560 K. These data were correlated by means of the UNIQUAC ASM and modified nonrandom two-liquid NRTL1 equations utilizing parameters derived from the (solid + liquid) equilibrium. The partition coefficient of ionic liquid in the 1-octanol/water binary system has been calculated from the solubility results. Experimental partition coefficients (log P) were negative at three temperatures.

Numerical simulation of superheated vapor bubble rising in stagnant liquid

NASA Astrophysics Data System (ADS)

Samkhaniani, N.; Ansari, M. R.

2017-09-01

In present study, the rising of superheated vapor bubble in saturated liquid is simulated using volume of fluid method in OpenFOAM cfd package. The surface tension between vapor-liquid phases is considered using continuous surface force method. In order to reduce spurious current near interface, Lafaurie smoothing filter is applied to improve curvature calculation. Phase change is considered using Tanasawa mass transfer model. The variation of saturation temperature in vapor bubble with local pressure is considered with simplified Clausius-Clapeyron relation. The couple velocity-pressure equation is solved using PISO algorithm. The numerical model is validated with: (1) isothermal bubble rising and (2) one-dimensional horizontal film condensation. Then, the shape and life time history of single superheated vapor bubble are investigated. The present numerical study shows vapor bubble in saturated liquid undergoes boiling and condensation. It indicates bubble life time is nearly linear proportional with bubble size and superheat temperature.

Numerical simulation of rotating body movement in medium with various densities

NASA Astrophysics Data System (ADS)

Tenenev, Valentin A.; Korolev, Stanislav A.; Rusyak, Ivan G.

2016-10-01

The paper proposes an approach to calculate the motion of rotating bodies in resisting medium by solving the Kirchhoff equations of motion in a coordinate system moving with the body and in determination of aerodynamic characteristics of the body with a given geometry by solving the Navier-Stokes equations. We present the phase trajectories of the perturbed motion of a rotating projectile in media with different densities: gas and liquid.

TWO-PHASE (GAS-LIQUID) SYSTEM: HEAT TRANSFER AND HYDRAULICS. An Annotated Bibliography

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

Kepple, R.R.; Tung, T.V.

1963-07-01

A bibliography of 2843 references in abstracted form is presented which covers the period l950 to 1962. The references are arranged under the following headings: books and review articles, boiling, bubble, condensation, evaporation, equations of state, interfacial characteristics, mass transfer across phase boundaries, measurement techniques, nuclear reactor heat removal, and twophase flow. An author index is included. (D.L.C.)

COED Transactions, Vol. 8, No. 10, October 1976. The Computer Generation of Thermodynamic Phase Diagrams.

ERIC Educational Resources Information Center

Jolls, Kenneth R.; And Others

A technique is described for the generation of perspective views of three-dimensional models using computer graphics. The technique is applied to models of familiar thermodynamic phase diagrams and the results are presented for the ideal gas and van der Waals equations of state as well as the properties of liquid water and steam from the Steam…

Anomalous contact angle hysteresis of a captive bubble: advancing contact line pinning.

PubMed

Hong, Siang-Jie; Chang, Feng-Ming; Chou, Tung-He; Chan, Seong Heng; Sheng, Yu-Jane; Tsao, Heng-Kwong

2011-06-07

Contact angle hysteresis of a sessile drop on a substrate consists of continuous invasion of liquid phase with the advancing angle (θ(a)) and contact line pinning of liquid phase retreat until the receding angle (θ(r)) is reached. Receding pinning is generally attributed to localized defects that are more wettable than the rest of the surface. However, the defect model cannot explain advancing pinning of liquid phase invasion driven by a deflating bubble and continuous retreat of liquid phase driven by the inflating bubble. A simple thermodynamic model based on adhesion hysteresis is proposed to explain anomalous contact angle hysteresis of a captive bubble quantitatively. The adhesion model involves two solid–liquid interfacial tensions (γ(sl) > γ(sl)′). Young’s equation with γ(sl) gives the advancing angle θ(a) while that with γ(sl)′ due to surface rearrangement yields the receding angle θ(r). Our analytical analysis indicates that contact line pinning represents frustration in surface free energy, and the equilibrium shape corresponds to a nondifferential minimum instead of a local minimum. On the basis of our thermodynamic model, Surface Evolver simulations are performed to reproduce both advancing and receding behavior associated with a captive bubble on the acrylic glass.

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.

Diffusion in liquid metal systems. [information on electrical resistivity and thermal conductivity

NASA Technical Reports Server (NTRS)

Ukanwa, A. O.

1975-01-01

Physical properties of twenty liquid metals are reported; some of the data on such liquid metal properties as density, electrical resistivity, thermal conductivity, and heat capacity are summarized in graphical form. Data on laboratory handling and safety procedure are summarized for each metal; heat-transfer-correlations for liquid metals under various conditions of laminar and turbulent flow are included. Where sufficient data were available, temperature equations of properties were obtained by the method of least-squares fit. All values of properties given are valid in the given liquid phase ranges only. Additional tabular data on some 40 metals are reported in the appendix. Included is a brief description of experiments that were performed to investigate diffusion in liquid indium-gallium systems.

A simulation of dielectrophoresis force actuated liquid lens

NASA Astrophysics Data System (ADS)

Yao, Xiaoyin; Xia, Jun

2009-11-01

Dielectrophoresis (DEP) and electrowetting on dielectric (EWOD) are based on the electrokinetic mechanisms which have great potential in microfluidic manipulation. DEP dominate the movement of particles induced by polarization effects in nonuniform electric field ,while EWOD has become one of the most widely used tools for manipulating tiny amounts of liquids on solid surfaces. Liquid lens driven by EWOD have been well studied and developed. But liquid lens driven by DEP has not been studied adequately. This paper focuses on modeling liquid lens driven by DEP force. A simulation of DEP driven droplet dynamics was performed by coupling of the electrostatic field and the two-phase flow field. Two incompressible and dielectric liquids with different permittivity were chosen in the two-phase flow field. The DEP force density, in direct proportion to gradient of the square of the electric field intensity, was used as a body force density in Navier-Stokes equation. When voltage applied, the liquid with high permittivity flowed to the place where the gradient of the square of the electric field intensity was higher, and thus change the curvature of interface between two immiscible liquid. The differences between DEP and EWOD liquid lens were also presented.

Decay of the 3D viscous liquid-gas two-phase flow model with damping

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

Zhang, Yinghui, E-mail: zhangyinghui0910@126.com

We establish the optimal L{sup p} − L{sup 2}(1 ≤ p < 6/5) time decay rates of the solution to the Cauchy problem for the 3D viscous liquid-gas two-phase flow model with damping and analyse the influences of the damping on the qualitative behaviors of solution. It is observed that the fraction effect of the damping affects the dispersion of fluids and enhances the time decay rate of solution. Our method of proof consists of Hodge decomposition technique, L{sup p} − L{sup 2} estimates for the linearized equations, and delicate energy estimates.

Phase behaviour, interactions, and structural studies of (amines+ionic liquids) binary mixtures.

PubMed

Jacquemin, Johan; Bendová, Magdalena; Sedláková, Zuzana; Blesic, Marijana; Holbrey, John D; Mullan, Claire L; Youngs, Tristan G A; Pison, Laure; Wagner, Zdeněk; Aim, Karel; Costa Gomes, Margarida F; Hardacre, Christopher

2012-05-14

We present a study on the phase equilibrium behaviour of binary mixtures containing two 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide-based ionic liquids, [C(n)mim] [NTf(2)] (n=2 and 4), mixed with diethylamine or triethylamine as a function of temperature and composition using different experimental techniques. Based on this work, two systems showing an LCST and one system with a possible hourglass shape are measured. Their phase behaviours are then correlated and predicted by using Flory-Huggins equations and the UNIQUAC method implemented in Aspen. The potential of the COSMO-RS methodology to predict the phase equilibria was also tested for the binary systems studied. However, this methodology is unable to predict the trends obtained experimentally, limiting its use for systems involving amines in ionic liquids. The liquid-state structure of the binary mixture ([C(2)mim] [NTf(2)]+diethylamine) is also investigated by molecular dynamics simulation and neutron diffraction. Finally, the absorption of gaseous ethane by the ([C(2)mim][NTf(2)]+diethylamine) binary mixture is determined and compared with that observed in the pure solvents. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ultrafast X-Ray Diffraction Studies of the Phase Transitions and Equation of State of Scandium Shock Compressed to 82 GPa

DOE PAGES

Briggs, R.; Gorman, M. G.; Coleman, A. L.; ...

2017-01-09

Using x-ray diffraction at the Linac Coherent Light Source x-ray free-electron laser, we have determined simultaneously and self-consistently the phase transitions and equation of state (EOS) of the lightest transition metal, scandium, under shock compression. On compression scandium undergoes a structural phase transition between 32 and 35 GPa to the same bcc structure seen at high temperatures at ambient pressures, and then a further transition at 46 GPa to the incommensurate host-guest polymorph found above 21 GPa in static compression at room temperature. Furthermore, shock melting of the host-guest phase is observed between 53 and 72 GPa with the disappearancemore » of Bragg scattering and the growth of a broad asymmetric diffraction peak from the high-density liquid.« less

Ultrafast X-Ray Diffraction Studies of the Phase Transitions and Equation of State of Scandium Shock Compressed to 82 GPa.

PubMed

Briggs, R; Gorman, M G; Coleman, A L; McWilliams, R S; McBride, E E; McGonegle, D; Wark, J S; Peacock, L; Rothman, S; Macleod, S G; Bolme, C A; Gleason, A E; Collins, G W; Eggert, J H; Fratanduono, D E; Smith, R F; Galtier, E; Granados, E; Lee, H J; Nagler, B; Nam, I; Xing, Z; McMahon, M I

2017-01-13

Using x-ray diffraction at the Linac Coherent Light Source x-ray free-electron laser, we have determined simultaneously and self-consistently the phase transitions and equation of state (EOS) of the lightest transition metal, scandium, under shock compression. On compression scandium undergoes a structural phase transition between 32 and 35 GPa to the same bcc structure seen at high temperatures at ambient pressures, and then a further transition at 46 GPa to the incommensurate host-guest polymorph found above 21 GPa in static compression at room temperature. Shock melting of the host-guest phase is observed between 53 and 72 GPa with the disappearance of Bragg scattering and the growth of a broad asymmetric diffraction peak from the high-density liquid.

Numerical Modeling of Liquid-Vapor Phase Change

NASA Technical Reports Server (NTRS)

Esmaeeli, Asghar; Arpaci, Vedat S.

2001-01-01

We implemented a two- and three-dimensional finite difference/front tracking technique to solve liquid-vapor phase change problems. The mathematical and the numerical features of the method were explained in great detail in our previous reports, Briefly, we used a single formula representation which incorporated jump conditions into the governing equations. The interfacial terms were distributed as singular terms using delta functions so that the governing equations would be the same as conventional conservation equations away from the interface and in the vicinity of the interface they would provide correct jump conditions. We used a fixed staggered grid to discretize these equations and an unstructured grid to explicitly track the front. While in two dimensions the front was simply a connection of small line segments, in three dimensions it was represented by a connection of small triangular elements. The equations were written in conservative forms and during the course of computations we used regriding to control the size of the elements of the unstructured grid. Moreover, we implemented a coalescence in two dimensions which allowed the merging of different fronts or two segments of the same front when they were sufficiently close. We used our code to study thermocapillary migration of bubbles, burst of bubbles at a free surface, buoyancy-driven interactions of bubbles, evaporation of drops, rapid evaporation of an interface, planar solidification of an undercooled melt, dendritic solidification, and a host of other problems cited in the reference.

Ab initio calculation of the electronic absorption spectrum of liquid water

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

Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa, E-mail: ben@cii.fc.ul.pt

2014-04-28

The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are inmore » good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.« less

Solubility of alkali metal halides in the ionic liquid [C4C1im][OTf].

PubMed

Kuzmina, O; Bordes, E; Schmauck, J; Hunt, P A; Hallett, J P; Welton, T

2016-06-28

The solubilities of the metal halides LiF, LiCl, LiBr, LiI, NaF, NaCl, NaBr, NaI, KF, KCl, KBr, KI, RbCl, CsCl, CsI, were measured at temperatures ranging from 298.15 to 378.15 K in the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([C4C1im][OTf]). Li(+), Na(+) and K(+) salts with anions matching the ionic liquid have also been investigated to determine how well these cations dissolve in [C4C1im][OTf]. This study compares the influence of metal cation and halide anion on the solubility of salts within this ionic liquid. The highest solubility found was for iodide salts, and the lowest solubility for the three fluoride salts. There is no outstanding difference in the solubility of salts with matching anions in comparison to halide salts. The experimental data were correlated employing several phase equilibria models, including ideal mixtures, van't Hoff, the λh (Buchowski) equation, the modified Apelblat equation, and the non-random two-liquid model (NRTL). It was found that the van't Hoff model gave the best correlation results. On the basis of the experimental data the thermodynamic dissolution parameters (ΔH, ΔS, and ΔG) were determined for the studied systems together with computed gas phase metathesis parameters. Dissolution depends on the energy difference between enthalpies of fusion and dissolution of the solute salt. This demonstrates that overcoming the lattice energy of the solid matrix is the key to the solubility of inorganic salts in ionic liquids.

A Computationally Efficient Equation of State for Ternary Gas Hydrate Systems

NASA Astrophysics Data System (ADS)

White, M. D.

2012-12-01

The potential energy resource of natural gas hydrates held in geologic accumulations, using lower volumetric estimates, is sufficient to meet the world demand for natural gas for nearly eight decades, at current rates of increase. As with other unconventional energy resources, the challenge is to economically produce the natural gas fuel. The gas hydrate challenge is principally technical. Meeting that challenge will require innovation, but more importantly, scientific research to understand the resource and its characteristics in porous media. The thermodynamic complexity of gas hydrate systems makes numerical simulation a particularly attractive research tool for understanding production strategies and experimental observations. Simply stated, producing natural gas from gas hydrate deposits requires releasing CH4 from solid gas hydrate. The conventional way to release CH4 is to dissociate the hydrate by changing the pressure and temperature conditions to those where the hydrate is unstable. Alternatively, the guest-molecule exchange technology releases CH4 by replacing it with more thermodynamically stable molecules (e.g., CO2, N2). This technology has three advantageous: 1) it sequesters greenhouse gas, 2) it potentially releases energy via an exothermic reaction, and 3) it retains the hydraulic and mechanical stability of the hydrate reservoir. Numerical simulation of the production of gas hydrates from geologic deposits requires accounting for coupled processes: multifluid flow, mobile and immobile phase appearances and disappearances, heat transfer, and multicomponent thermodynamics. The ternary gas hydrate system comprises five components (i.e., H2O, CH4, CO2, N2, and salt) and the potential for six phases (i.e., aqueous, nonaqueous liquid, gas, hydrate, ice, and precipitated salt). The equation of state for ternary hydrate systems has three requirements: 1) phase occurrence, 2) phase composition, and 3) phase properties. Numerical simulations that predict the production of geologic accumulations of gas hydrates have historically suffered from relatively slow execution times, compared with other multifluid, porous media systems, due to strong nonlinearities and phase transitions. The phase equilibria for the ternary gas hydrate system within the gas hydrate stability range of composition, temperature and pressure, includes regions where the gas hydrate is in equilibrium with gas, nonaqueous liquid, or mixtures of gas and nonaqeuous liquid near the CO2-CH4-N2 mixture critical point. In these regions, solutions to cubic equations of state can be nonconvergent without accurate initial guesses. A hybrid tabular-cubic equation of state is described which avoids convergence issues, but conserves the characteristics and advantages of the cubic equation of state approaches to phase equilibria calculations. The application of interest will be the production of a natural gas hydrate deposit from a geologic formation, using the guest molecule exchange process; where, a mixture of CO2 and N2 are injected into the formation. During the guest-molecule exchange, CO2 and N2 will predominately replace CH4 in the large and small cages of the sI structure, respectively.

Approximating the nonlinear density dependence of electron transport coefficients and scattering rates across the gas-liquid interface

NASA Astrophysics Data System (ADS)

Garland, N. A.; Boyle, G. J.; Cocks, D. G.; White, R. D.

2018-02-01

This study reviews the neutral density dependence of electron transport in gases and liquids and develops a method to determine the nonlinear medium density dependence of electron transport coefficients and scattering rates required for modeling transport in the vicinity of gas-liquid interfaces. The method has its foundations in Blanc’s law for gas-mixtures and adapts the theory of Garland et al (2017 Plasma Sources Sci. Technol. 26) to extract electron transport data across the gas-liquid transition region using known data from the gas and liquid phases only. The method is systematically benchmarked against multi-term Boltzmann equation solutions for Percus-Yevick model liquids. Application to atomic liquids highlights the utility and accuracy of the derived method.

Computer Series, 83. Bits and Pieces, 34.

ERIC Educational Resources Information Center

Moore, John W., Ed.

1987-01-01

Contains seven articles about computer applications to chemistry instruction. Includes descriptions of a three-dimensional animation of a potential energy surface, numerical solutions of kinetic equations, applications for spectroscopy courses, a computer-controlled experiment on the tin/lead solid/liquid phase diagram, an inexpensive thermistor…

Communication: Glass transition and melting lines of an ionic liquid

NASA Astrophysics Data System (ADS)

Lima, Thamires A.; Faria, Luiz F. O.; Paschoal, Vitor H.; Ribeiro, Mauro C. C.

2018-05-01

The phase diagram of the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesufonyl)imide, [Pyrr1,4][NTf2], was explored by synchroton X-ray diffraction and Raman scattering measurements as a function of temperature and pressure. Glass transition Tg(p) and melting Tm(p) temperatures were obtained from atmospheric pressure up to ca. 2.0 GPa. We found that both the Tg(p) and Tm(p) curves follow essentially the same pressure dependence. The similarity of pressure coefficients, dTg/dp ≈ dTm/dp, is explained within the non-equilibrium thermodynamics approach for the glass transition by assuming that one of the Ehrenfest equations is appropriated for Tg(p), whereas Tm(p) follows the Clausius-Clapeyron equation valid for the first-order transitions. The results highlight that ionic liquids are excellent model systems to address fundamental questions related to the glass transition.

Communication: Glass transition and melting lines of an ionic liquid.

PubMed

Lima, Thamires A; Faria, Luiz F O; Paschoal, Vitor H; Ribeiro, Mauro C C

2018-05-07

The phase diagram of the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesufonyl)imide, [Pyrr 1,4 ][NTf 2 ], was explored by synchroton X-ray diffraction and Raman scattering measurements as a function of temperature and pressure. Glass transition T g (p) and melting T m (p) temperatures were obtained from atmospheric pressure up to ca. 2.0 GPa. We found that both the T g (p) and T m (p) curves follow essentially the same pressure dependence. The similarity of pressure coefficients, dT g /dp ≈ dT m /dp, is explained within the non-equilibrium thermodynamics approach for the glass transition by assuming that one of the Ehrenfest equations is appropriated for T g (p), whereas T m (p) follows the Clausius-Clapeyron equation valid for the first-order transitions. The results highlight that ionic liquids are excellent model systems to address fundamental questions related to the glass transition.

Numerical analysis of bubble-cluster formation in an ultrasonic field

NASA Astrophysics Data System (ADS)

Kim, Donghyun; Son, Gihun

2016-11-01

Bubble-cluster formation in an ultrasonic field is investigated numerically solving the conservation equations of mass, momentum and energy. The liquid-gas interface is calculated using the volume-of-fluid method with variable gas density to consider the bubble compressibility. The effect of liquid-gas phase change is also included as the interface source terms of the mass and energy equations. The numerical approach is tested through the simulation of the expansion and contraction motion of a compressed bubble adjacent to a wall. When the bubble is placed in an ultrasonic field, it oscillates radially and then collapses violently. Numerical simulation is also performed for bubble-cluster formation induced by an ultrasonic generator, where the generated bubbles are merged into a macrostructure along the acoustic flow field. The effects of ultrasonic power and frequency, liquid properties and pool temperature on the bubble-cluster formation are investigated. This work was supported by the Korea Institute of Energy Research.

Thermal Marangoni convection in two-phase flow of dusty Casson fluid

NASA Astrophysics Data System (ADS)

Mahanthesh, B.; Gireesha, B. J.

2018-03-01

This paper deals with the thermal Marangoni convection effects in magneto-Casson liquid flow through suspension of dust particles. The transpiration cooling aspect is accounted. The surface tension is assumed to be fluctuating linearly with temperature. The fluid and dust particle's temperature of the interface is chosen as a quadratic function of interface arc length. The governing problem is modelled by conservation laws of mass, momentum and energy for fluid and dust particle phase. Stretching transformation technique is utilized to form ordinary differential equations from the partial differential equations. Later, the numerical solutions based on Runge-Kutta-Fehlberg method are established. The momentum and heat transport distributions are focused on the outcome of distinct governing parameters. The results of Nusselt number is also presented and discussed. It is established that the heat transfer rate is higher in the case of dusty non-Newtonian fluid than dusty Newtonian fluid. The rate of heat transfer can be enhanced by suspending dust particles in a base liquid.

Equation of State of Structured Matter at Finite Temperature

NASA Astrophysics Data System (ADS)

Maruyama, T.; Yasutake, N.; Tatsumi, T.

We investigate the properties of nuclear matter at the first-order phase transitions such as liquid-gas phase transition and hadron-quark phase transition. As a general feature of the first-order phase transitions of matter consisting of many species of charged particles, there appears a mixed phases with geometrical structures called ``pasta'' due to the balance of the Coulomb repulsion and the surface tension between two phases [G.~D.~Ravenhall, C.~J.~Pethick and J.~R.~Wilson, Phys. Rev. Lett. 50 (1983), 2066. M.~Hashimoto, H.~Seki and M.~Yamada, Prog. Theor. Phys. 71 (1984), 320.] The equation of state (EOS) of mixed phase is different from the one obtained by a bulk application of the Gibbs conditions or by the Maxwell construction due to the effects of the non-uniform structure. We show that the charge screening and strong surface tension make the EOS close to that of the Maxwell construction. The thermal effects are elucidated as well as the above finite-size effects.

A resolution approach of racemic phenylalanine with aqueous two-phase systems of chiral tropine ionic liquids.

PubMed

Wu, Haoran; Yao, Shun; Qian, Guofei; Yao, Tian; Song, Hang

2015-10-30

Aqueous two-phase systems (ATPS) based on tropine type chiral ionic liquids and inorganic salt solution were designed and prepared for the enantiomeric separation of racemic phenylalanine. The phase behavior of IL-based ATPS was comprehensive investigated, and phase equilibrium data were correlated by Merchuk equation. Various factors were also systematically investigated for their influence on separation efficiency. Under the appropriate conditions (0.13g/g [C8Tropine]pro, 35mg/g Cu(Ac)2, 20mg/g d,l-phenylalanine, 0.51g/g H2O and 0.30g/g K2HPO4), the enantiomeric excess value of phenylalanine in solid phase (mainly containing l-enantiomer) was 65%. Finally, the interaction mechanism was studied via 1D and 2D NMR. The results indicate that d-enantiomer of phenylalanine interacts more strongly with chiral ILs and Cu(2+) based on the chiral ion-pairs space coordination mechanism, which makes it tend to remain in the top IL-rich phase. By contrast, l-enantiomer is transferred into the solid phase. Above chiral ionic liquids aqueous two-phase systems have demonstrated obvious resolution to racemic phenylalanine and could be promising alterative resolution approach for racemic amino acids in aqueous circumstance. Copyright © 2015. Published by Elsevier B.V.

Numerical simulation of steady cavitating flow of viscous fluid in a Francis hydroturbine

NASA Astrophysics Data System (ADS)

Panov, L. V.; Chirkov, D. V.; Cherny, S. G.; Pylev, I. M.; Sotnikov, A. A.

2012-09-01

Numerical technique was developed for simulation of cavitating flows through the flow passage of a hydraulic turbine. The technique is based on solution of steady 3D Navier—Stokes equations with a liquid phase transfer equation. The approch for setting boundary conditions meeting the requirements of cavitation testing standard was suggested. Four different models of evaporation and condensation were compared. Numerical simulations for turbines of different specific speed were compared with experiment.

Segregated Methods for Two-Fluid Models

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

Prosperetti, Andrea; Sundaresan, Sankaran; Pannala, Sreekanth

2007-01-01

The previous chapter, with its direct simulation of the fluid flow and a modeling approach to the particle phase, may be seen as a transition between the methods for a fully resolved simulation described in the first part of this book and those for a coarse grained description based on the averaging approach described in chapter ??. We now turn to the latter, which in practice are the only methods able to deal with the complex flows encountered in most situations of practical interest such as fluidized beds, pipelines, energy generation, sediment transport, and others. This chapter and the nextmore » one are devoted to numerical methods for so-called two-fluid models in which the phases are treated as inter-penetrating continua describing, e.g., a liquid and a gas, or a fluid and a suspended solid phase. These models can be extended to deal with more than two continua and, then, the denomination multi-fluid models might be more appropriate. For example, the commercial code OLGA (Bendiksen et al. 1991), widely used in the oil industry, recognizes three phases, all treated as interpenetrating continua: a continuous liquid, a gas, and a disperse liquid phase present as drops suspended in the gas phase. The more recent PeTra (Petroleum Transport, Larsen et al. 1997) also describes three phases, gas, oil, and water. Recent approaches to the description of complex boiling flows recognize four inter-penetrating phases: a liquid phase present both as a continuum and as a dispersion of droplets, and a gas/vapor phase also present as a continuum and a dispersion of bubbles. Methods for these multi-fluid models are based on those developed for the two-fluid model to which we limit ourselves. In principle, one could simply take the model equations, discretize them, and solve them by a method suitable for non-linear problems, e.g. Newton-Raphson iteration. In practice, the computational cost of such a frontal attack is nearly always prohibitive in terms of storage requirement and execution time. It is therefore necessary to devise different, less direct strategies. Two principal classes of algorithms have been developed for this purpose. The first one, described in this chapter, consists of algorithms derived from the pressure based schemes widely used in single-phase flow, such as SIMPLE and its variations (see e.g. Patankar 1980). In this approach, the model equations are solved sequentially and, therefore, these methods are often referred to as segregated algorithms to distinguish them from a second class of methods, object of the next chapter, in which a coupled or semi-coupled time-marching solution strategy is adopted. Broadly speaking, the first class of methods is suitable for relatively slow transients, such as fluidized beds, or phenomena with a long duration, such as flow in pipelines. The methods in the second group have been designed to deal principally with fast transients, such as those hypothesized in nuclear reactor safety. Since in segregated solvers the equations are solved one by one, it is possible to add equations to the mathematical model - to describe e.g. turbulence - at a later stage after the development of the initial code without major modifications of the algorithm.« less

Multiphase Equation of State and Strength Properties of Beryllium from AB INITIO and Quantum Molecular Dynamics Calculations.

NASA Astrophysics Data System (ADS)

Robert, G.; Sollier, A.; Legrand, Ph.

2007-12-01

In the framework of density functional theory, static properties and phonon spectra of beryllium have been calculated under high compression (for pressures up to 4 Mbar) for two solid phases: hexagonal compact (hcp) and body-centered cubic (bcc). The melting curve and some isotherms in the liquid phase have been calculated using quantum molecular dynamics. The coupling of these theoretical data to a quasi-harmonic approach (phonon moments) allows us to suggest a new theoretical phase diagram and to build a multiphase equation of state (EOS) valid in a large range of pressure and temperature. The resulting Hugoniot curves as well as the evolution of the longitudinal sound speed with both pressure and temperature are in good agreement with available experimental data.

Fluid flow modeling at the Lusi mud eruption, East java, Indonesia.

NASA Astrophysics Data System (ADS)

Collignon, Marine; Schmid, Daniel; Mazzini, Adriano

2016-04-01

The 29th of may 2006, gas water and mud breccia started to erupt at several localities along the Watukosek fault system, in the Sidoarjo Regency in East java, Indonesia. The most prominent eruption, named Lusi, is still active and covering a surface of nearly 7 km2, resulting in the displacement of ~ 30 000 people. Although the origin and the chemical composition of the erupted fluids have been documented, the mechanical and physical properties of the mud are poorly constrained, and many aspects still remain not understood. Very little is known about the internal dynamics of the Lusi conduit(s). In this study, conducted in the framework of the Lusi Lab project (ERC grant n°308126) we use both analytical and numerical methods to better understand the flow dynamics within the main conduit and to try to explain the longevity of the edifice. The 2D numerical model considers a vertical conduit with a reservoir at its base and solves the stokes equations, discretized on a finite element mesh. Although, three phases (solid, liquid and gas) are present in nature, we only consider the liquid phase. The solid phase is treated as rigid particles in suspension in the liquid. The gaseous phase (methane and carbon dioxide) is treated in an analytical manner using the equations of state of the H2O-CO2 and H2O-CH4 systems. Here, we discuss the effects of density, viscosity, gas concentration and clasts concentration and size on the dynamics of the flow in the conduit as well as implications of the conduit stability.

Equations of state for hydrogen and deuterium.

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

Kerley, Gerald Irwin

2003-12-01

This report describes the complete revision of a deuterium equation of state (EOS) model published in 1972. It uses the same general approach as the 1972 EOS, i.e., the so-called 'chemical model,' but incorporates a number of theoretical advances that have taken place during the past thirty years. Three phases are included: a molecular solid, an atomic solid, and a fluid phase consisting of both molecular and atomic species. Ionization and the insulator-metal transition are also included. The most important improvements are in the liquid perturbation theory, the treatment of molecular vibrations and rotations, and the ionization equilibrium and mixturemore » models. In addition, new experimental data and theoretical calculations are used to calibrate certain model parameters, notably the zero-Kelvin isotherms for the molecular and atomic solids, and the quantum corrections to the liquid phase. The report gives a general overview of the model, followed by detailed discussions of the most important theoretical issues and extensive comparisons with the many experimental data that have been obtained during the last thirty years. Questions about the validity of the chemical model are also considered. Implications for modeling the 'giant planets' are also discussed.« less

Analytical Approach in DeCoM

NASA Technical Reports Server (NTRS)

Patel, Deepak

2011-01-01

There are many papers on describing a LHP as an overall system, but few detail on the condenser section of a loop heat pipe. The DeCoM (Deepak Condenser Model) method utilizes user set initial parameters in-order to simulate a condenser by calculating the interactions between the fluid and the wall. Equations are derived for two sections of the condenser: a two-phase section and a subcooled (liquid) section. All Equations are based upon the conservation of energy theory, from which fluid temperature, and fluid quality values are solved. In order to solve for the heat transfer value, between fluid and the wall in two phase section, the Lockhart-Martinelli correlation method was implemented as a solution approach. For Liquid phase, the Reynolds number was used in-order to differentiate the flow state, from either turbulent or laminar, and Nusselt number was used to solve for the film coefficient. To represent these calculations for both sections a flow chart is presented in order to display the execution process of DeCoM. The benefit of DeCoM is that it is capable of performing preliminary analysis without requiring a license and without much of users knowledge on condensers.

Constitutive equations for an electroactive polymer

NASA Astrophysics Data System (ADS)

Tixier, Mireille; Pouget, Joël

2016-07-01

Ionic electroactive polymers can be used as sensors or actuators. For this purpose, a thin film of polyelectrolyte is saturated with a solvent and sandwiched between two platinum electrodes. The solvent causes a complete dissociation of the polymer and the release of small cations. The application of an electric field across the thickness results in the bending of the strip and vice versa. The material is modeled by a two-phase continuous medium. The solid phase, constituted by the polymer backbone inlaid with anions, is depicted as a deformable porous media. The liquid phase is composed of the free cations and the solvent (usually water). We used a coarse grain model. The conservation laws of this system have been established in a previous work. The entropy balance law and the thermodynamic relations are first written for each phase and then for the complete material using a statistical average technique and the material derivative concept. One deduces the entropy production. Identifying generalized forces and fluxes provides the constitutive equations of the whole system: the stress-strain relations which satisfy a Kelvin-Voigt model, generalized Fourier's and Darcy's laws and the Nernst-Planck equation.

Renormalization group study of the melting of a two-dimensional system of collapsing hard disks

NASA Astrophysics Data System (ADS)

Ryzhov, V. N.; Tareyeva, E. E.; Fomin, Yu. D.; Tsiok, E. N.; Chumakov, E. S.

2017-06-01

We consider the melting of a two-dimensional system of collapsing hard disks (a system with a hard-disk potential to which a repulsive step is added) for different values of the repulsive-step width. We calculate the system phase diagram by the method of the density functional in crystallization theory using equations of the Berezinskii-Kosterlitz-Thouless-Halperin-Nelson-Young theory to determine the lines of stability with respect to the dissociation of dislocation pairs, which corresponds to the continuous transition from the solid to the hexatic phase. We show that the crystal phase can melt via a continuous transition at low densities (the transition to the hexatic phase) with a subsequent transition from the hexatic phase to the isotropic liquid and via a first-order transition. Using the solution of renormalization group equations with the presence of singular defects (dislocations) in the system taken into account, we consider the influence of the renormalization of the elastic moduli on the form of the phase diagram.

A three-dimensional phase field model for nanowire growth by the vapor-liquid-solid mechanism

NASA Astrophysics Data System (ADS)

Wang, Yanming; Ryu, Seunghwa; McIntyre, Paul C.; Cai, Wei

2014-07-01

We present a three-dimensional multi-phase field model for catalyzed nanowire (NW) growth by the vapor-liquid-solid (VLS) mechanism. The equation of motion contains both a Ginzburg-Landau term for deposition and a diffusion (Cahn-Hilliard) term for interface relaxation without deposition. Direct deposition from vapor to solid, which competes with NW crystal growth through the molten catalyst droplet, is suppressed by assigning a very small kinetic coefficient at the solid-vapor interface. The thermodynamic self-consistency of the model is demonstrated by its ability to reproduce the equilibrium contact angles at the VLS junction. The incorporation of orientation dependent gradient energy leads to faceting of the solid-liquid and solid-vapor interfaces. The model successfully captures the curved shape of the NW base and the Gibbs-Thomson effect on growth velocity.

A finite element analysis of the freeze/thaw behavior of external artery heat pipes

NASA Technical Reports Server (NTRS)

Lu, X. J.; Peterson, G. P.

1993-01-01

A two-dimensional finite element model was used to determine the freeze/thaw characteristics of an external artery heat pipe. During startup, the working fluid, which was located in the liquid channel and the circumferential wall grooves, experienced a phase transformation from a solid to a liquid state. The transient heat conduction equations with moving interfacial conditions were solved using the appropriate initial boundary conditions. The modelling results include the cross-sectional temperature distribution and the interfacial or melt front position as a function of time. A fixed grid approach was adopted in the model for the phase-change process during thawing of frozen working fluid. The interfacial position between the liquid and solid regions was found by balancing the latent heat caused by interfacial movement with the heat addition or extraction at the related grid points.

The calculation of the phase equilibrium of the multicomponent hydrocarbon systems

NASA Astrophysics Data System (ADS)

Molchanov, D. A.

2018-01-01

Hydrocarbon mixtures filtration process simulation development has resulted in use of cubic equations of state of the van der Waals type to describe the thermodynamic properties of natural fluids under real thermobaric conditions. Binary hydrocarbon systems allow to simulate the fluids of different types of reservoirs qualitatively, what makes it possible to carry out the experimental study of their filtration features. Exploitation of gas-condensate reservoirs shows the possibility of existence of various two-phase filtration regimes, including self-oscillatory one, which occurs under certain values of mixture composition, temperature and pressure drop. Plotting of the phase diagram of the model mixture is required to determine these values. A software package to calculate the vapor-liquid equilibrium of binary systems using cubic equation of state of the van der Waals type has been created. Phase diagrams of gas-condensate model mixtures have been calculated.

Revisiting resolution in hydrodynamic countercurrent chromatography: tubing bore effect.

PubMed

Berthod, A; Faure, K

2015-04-17

A major challenge in countercurrent chromatography (CCC), the technique that works with a support-free biphasic liquid system, is to retain the liquid stationary phase inside the CCC column (Sf parameter). Two solutions are commercially available: the hydrostatic CCC columns, also called centrifugal partition chromatographs (CPC), with disks of interconnected channels and rotary seals, and the hydrodynamic CCC columns with bobbins of coiled open tube and no rotary seals. It was demonstrated that the amount of liquid stationary phase retained by a coiled tube was higher with larger bore tubing than with small bore tubes. At constant column volume, small bore tubing will be longer producing more efficiency than larger bore tube that will better retain the liquid stationary phase. Since the resolution equation in CCC is depending on both column efficiency and stationary phase retention ratio, the influence of the tubing bore should be studied. This theoretical work showed that there is an optimum tubing bore size depending on solute partition coefficient and mobile phase flow rate. The interesting result of the theoretical study is that larger tubing bores allow for dramatically reduced experiment durations for all solutes: in reversed phase CCC (polar mobile phase), hydrophobic solutes are usually highly retained. These apolar solutes can be separated by the same coil at high flow rates and reduced Sf with similar retention times as polar solutes separated at smaller flow rates and much higher Sf. Copyright © 2015 Elsevier B.V. All rights reserved.

Simulating condensation on microstructured surfaces using Lattice Boltzmann Method

NASA Astrophysics Data System (ADS)

Alexeev, Alexander; Vasyliv, Yaroslav

2017-11-01

We simulate a single component fluid condensing on 2D structured surfaces with different wettability. To simulate the two phase fluid, we use the athermal Lattice Boltzmann Method (LBM) driven by a pseudopotential force. The pseudopotential force results in a non-ideal equation of state (EOS) which permits liquid-vapor phase change. To account for thermal effects, the athermal LBM is coupled to a finite volume discretization of the temperature evolution equation obtained using a thermal energy rate balance for the specific internal energy. We use the developed model to probe the effect of surface structure and surface wettability on the condensation rate in order to identify microstructure topographies promoting condensation. Financial support is acknowledged from Kimberly-Clark.

Phase-field-based lattice Boltzmann modeling of large-density-ratio two-phase flows

NASA Astrophysics Data System (ADS)

Liang, Hong; Xu, Jiangrong; Chen, Jiangxing; Wang, Huili; Chai, Zhenhua; Shi, Baochang

2018-03-01

In this paper, we present a simple and accurate lattice Boltzmann (LB) model for immiscible two-phase flows, which is able to deal with large density contrasts. This model utilizes two LB equations, one of which is used to solve the conservative Allen-Cahn equation, and the other is adopted to solve the incompressible Navier-Stokes equations. A forcing distribution function is elaborately designed in the LB equation for the Navier-Stokes equations, which make it much simpler than the existing LB models. In addition, the proposed model can achieve superior numerical accuracy compared with previous Allen-Cahn type of LB models. Several benchmark two-phase problems, including static droplet, layered Poiseuille flow, and spinodal decomposition are simulated to validate the present LB model. It is found that the present model can achieve relatively small spurious velocity in the LB community, and the obtained numerical results also show good agreement with the analytical solutions or some available results. Lastly, we use the present model to investigate the droplet impact on a thin liquid film with a large density ratio of 1000 and the Reynolds number ranging from 20 to 500. The fascinating phenomena of droplet splashing is successfully reproduced by the present model and the numerically predicted spreading radius exhibits to obey the power law reported in the literature.

MUFITS Code for Modeling Geological Storage of Carbon Dioxide at Sub- and Supercritical Conditions

NASA Astrophysics Data System (ADS)

Afanasyev, A.

2012-12-01

Two-phase models are widely used for simulation of CO2 storage in saline aquifers. These models support gaseous phase mainly saturated with CO2 and liquid phase mainly saturated with H2O (e.g. TOUGH2 code). The models can be applied to analysis of CO2 storage only in relatively deeply-buried reservoirs where pressure exceeds CO2 critical pressure. At these supercritical reservoir conditions only one supercritical CO2-rich phase appears in aquifer due to CO2 injection. In shallow aquifers where reservoir pressure is less than the critical pressure CO2 can split in two different liquid-like and gas-like phases (e.g. Spycher et al., 2003). Thus a region of three-phase flow of water, liquid and gaseous CO2 can appear near the CO2 injection point. Today there is no widely used and generally accepted numerical model capable of the three-phase flows with two CO2-rich phases. In this work we propose a new hydrodynamic simulator MUFITS (Multiphase Filtration Transport Simulator) for multiphase compositional modeling of CO2-H2O mixture flows in porous media at conditions of interest for carbon sequestration. The simulator is effective both for supercritical flows in a wide range of pressure and temperature and for subcritical three-phase flows of water, liquid CO2 and gaseous CO2 in shallow reservoirs. The distinctive feature of the proposed code lies in the methodology for mixture properties determination. Transport equations and Darcy correlation are solved together with calculation of the entropy maximum that is reached in thermodynamic equilibrium and determines the mixture composition. To define and solve the problem only one function - mixture thermodynamic potential - is required. The potential is determined using a three-parametric generalization of Peng-Robinson equation of state fitted to experimental data (Todheide, Takenouchi, Altunin etc.). We apply MUFITS to simple 1D and 2D test problems of CO2 injection in shallow reservoirs subjected to phase changes between liquid and gaseous CO2. We consider CO2 injection into highly heterogeneous the 10th SPE reservoir. We provide analysis of physical phenomena that have control temperature distribution in the reservoir. The distribution is non-monotonic with regions of high and low temperature. The main phenomena responsible for considerable temperature decline around CO2 injection point is the liquid CO2 evaporation process. We also apply the code to real-scale 3D simulations of CO2 geological storage at supercritical conditions in Sleipner field and Johansen formation (Fig). The work is supported financially by the Russian Foundation for Basic Research (12-01-31117) and grant for leading scientific schools (NSh 1303.2012.1). CO2 phase saturation in Johansen formation after 50 years of injection and 1000 years of rest period

Search for the First-Order Liquid-to-Liquid Phase Transition in Low-Temperature Confined Water by Neutron Scattering

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

Chen, Sow-Hsin; Wang, Zhe; Kolesnikov, Alexander I

2013-01-01

It has been conjectured that a 1st order liquid-to-liquid (L-L) phase transition (LLPT) between high density liquid (HDL) and low density liquid (LDL) in supercooled water may exist, as a thermodynamic extension to the liquid phase of the 1st order transition established between the two bulk solid phases of amorphous ice, the high density amorphous ice (HDA) and the low density amorphous ice (LDA). In this paper, we first recall our previous attempts to establish the existence of the 1st order L-L phase transition through the use of two neutron scattering techniques: a constant Q elastic diffraction study of isobaricmore » temperature scan of the D2O density, namely, the equation of state (EOS) measurements. A pronounced density hysteresis phenomenon in the temperature scan of the density above P = 1500 bar is observed which gives a plausible evidence of crossing the 1st order L-L phase transition line above this pressure; an incoherent quasi-elastic scattering measurements of temperature-dependence of the alpha-relaxation time of H2O at a series of pressures, namely, the study of the Fragile-to-Strong dynamic crossover (FSC) phenomenon as a function of pressure which we interpreted as the results of crossing the Widom line in the one-phase region. In this new experiment, we used incoherent inelastic neutron scattering (INS) to measure the density of states (DOS) of H atoms in H2O molecules in confined water as function of temperature and pressure, through which we may be able to follow the emergence of the LDL and HDL phases at supercooled temperature and high pressures. We here report for the first time the differences of librational and translational DOSs between the hypothetical HDL and LDL phases, which are similar to the corresponding differences between the well-established HDA and LDA ices. This is plausible evidence that the HDL and LDL phases are the thermodynamic extensions of the corresponding amorphous solid water HDA and LDA ices.« less

Search for the first-order liquid-to-liquid phase transition in low-temperature confined water by neutron scattering

NASA Astrophysics Data System (ADS)

Chen, Sow-Hsin; Wang, Zhe; Kolesnikov, Alexander I.; Zhang, Yang; Liu, Kao-Hsiang

2013-02-01

It has been conjectured that a 1st order liquid-to-liquid (L-L) phase transition (LLPT) between high density liquid (HDL) and low density liquid (LDL) in supercooled water may exist, as a thermodynamic extension to the liquid phase of the 1st order transition established between the two bulk solid phases of amorphous ice, the high density amorphous ice (HDA) and the low density amorphous ice (LDA). In this paper, we first recall our previous attempts to establish the existence of the 1st order L-L phase transition through the use of two neutron scattering techniques: a constant Q elastic diffraction study of isobaric temperature scan of the D2O density, namely, the equation of state (EOS) measurements. A pronounced density hysteresis phenomenon in the temperature scan of the density above P = 1500 bar is observed which gives a plausible evidence of crossing the 1st order L-L phase transition line above this pressure; an incoherent quasi-elastic scattering measurements of temperature-dependence of the α-relaxation time of H2O at a series of pressures, namely, the study of the Fragile-to-Strong dynamic crossover (FSC) phenomenon as a function of pressure which we interpreted as the results of crossing the Widom line in the one-phase region. In this new experiment, we used incoherent inelastic neutron scattering (INS) to measure the density of states (DOS) of H atoms in H2O molecules in confined water as function of temperature and pressure, through which we may be able to follow the emergence of the LDL and HDL phases at supercooled temperature and high pressures. We here report for the first time the differences of librational and translational DOSs between the hypothetical HDL and LDL phases, which are similar to the corresponding differences between the well-established HDA and LDA ices. This is plausible evidence that the HDL and LDL phases are the thermodynamic extensions of the corresponding amorphous solid water HDA and LDA ices.

Nonergodicity in binary alloys

NASA Astrophysics Data System (ADS)

Son, Leonid; Sidorov, Valery; Popel, Pjotr; Shulgin, Dmitry

2015-09-01

For binary liquids with limited miscibility of the components, we provide the corrections to the equation of state which arise from the nonergogic diffusivity. It is shown that these corrections result in lowering of critical miscibility point. In some cases, it may result in a bifurcation of miscibility curve: the mixtures near 50% concentration which are homogeneous at the microscopic level, occur to be too stable to provide a quasi - eutectic triple point. These features provide a new look on the phase diagrams of some binary systems. In present work, we discuss Ga-Pb, Fe-Cu, and Cu-Zr alloys. Our investigation corresponds their complex behavior in liquid state to the shapes of their phase diagrams.

Critical point analysis of phase envelope diagram

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

Soetikno, Darmadi; Siagian, Ucok W. R.; Kusdiantara, Rudy, E-mail: rkusdiantara@s.itb.ac.id

2014-03-24

Phase diagram or phase envelope is a relation between temperature and pressure that shows the condition of equilibria between the different phases of chemical compounds, mixture of compounds, and solutions. Phase diagram is an important issue in chemical thermodynamics and hydrocarbon reservoir. It is very useful for process simulation, hydrocarbon reactor design, and petroleum engineering studies. It is constructed from the bubble line, dew line, and critical point. Bubble line and dew line are composed of bubble points and dew points, respectively. Bubble point is the first point at which the gas is formed when a liquid is heated. Meanwhile,more » dew point is the first point where the liquid is formed when the gas is cooled. Critical point is the point where all of the properties of gases and liquids are equal, such as temperature, pressure, amount of substance, and others. Critical point is very useful in fuel processing and dissolution of certain chemicals. Here in this paper, we will show the critical point analytically. Then, it will be compared with numerical calculations of Peng-Robinson equation by using Newton-Raphson method. As case studies, several hydrocarbon mixtures are simulated using by Matlab.« less

Pseudo-transient heat transfer in vertical Bridgman crystal growth of semi-transparent materials

NASA Astrophysics Data System (ADS)

Barvinschi, F.; Nicoara, I.; Santailler, J. L.; Duffar, T.

1998-11-01

The temperature distribution and the solid-liquid interface shape during semi-transparent crystal growth have been studied by modelling a vertical Bridgman technique, using a pseudo-transient approximation in an ideal configuration. The heat transfer equation and the boundary conditions have been solved by the finite-element method. It has been pointed out that the optical absorption coefficients of the liquid and solid phases have a major effect on the thermal field, especially on the shape and location of the crystallization interface.

Isothermal vapor-liquid equilibria for the systems 1-chloro-1,1-difluoroethane + hydrogen fluoride, 1,1-dichloro-1-fluoroethane + hydrogen fluoride, and chlorodifluoromethane + hydrogen fluoride

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

Kang, Y.W.; Lee, Y.Y.

1997-03-01

Isothermal vapor-liquid equilibria for the three binary systems (1-chloro-1,1-difluoroethane + hydrogen fluoride, 1,1-dichloro-1-fluoroethane + hydrogen fluoride, and chlorodifluoromethane + hydrogen fluoride) have been measured. The experimental data for the binary systems are correlated with the NRTL equation with the vapor-phase association model for the mixtures containing hydrogen fluoride, and the relevant parameters are presented. All of the systems form minimum boiling heterogeneous azeotropes.

Extensive database of liquid phase diffusion coefficients of some frequently used test molecules in reversed-phase liquid chromatography and hydrophilic interaction liquid chromatography.

PubMed

Song, Huiying; Vanderheyden, Yoachim; Adams, Erwin; Desmet, Gert; Cabooter, Deirdre

2016-07-15

Diffusion plays an important role in all aspects of band broadening in chromatography. An accurate knowledge of molecular diffusion coefficients in different mobile phases is therefore crucial in fundamental column performance studies. Correlations available in literature, such as the Wilke-Chang equation, can provide good approximations of molecular diffusion under reversed-phase conditions. However, these correlations have been demonstrated to be less accurate for mobile phases containing a large percentage of acetonitrile, as is the case in hydrophilic interaction liquid chromatography. A database of experimentally measured molecular diffusion coefficients of some 45 polar and apolar compounds that are frequently used as test molecules under hydrophilic interaction liquid chromatography and reversed-phase conditions is therefore presented. Special attention is given to diffusion coefficients of polar compounds obtained in large percentages of acetonitrile (>90%). The effect of the buffer concentration (5-10mM ammonium acetate) on the obtained diffusion coefficients is investigated and is demonstrated to mainly influence the molecular diffusion of charged molecules. Diffusion coefficients are measured using the Taylor-Aris method and hence deduced from the peak broadening of a solute when flowing through a long open tube. The validity of the set-up employed for the measurement of the diffusion coefficients is demonstrated by ruling out the occurrence of longitudinal diffusion, secondary flow interactions and extra-column effects, while it is also shown that radial equilibration in the 15m long capillary is effective. Copyright © 2016 Elsevier B.V. All rights reserved.

[Fast optimization of stepwise gradient conditions for ternary mobile phase in reversed-phase high performance liquid chromatography].

PubMed

Shan, Yi-chu; Zhang, Yu-kui; Zhao, Rui-huan

2002-07-01

In high performance liquid chromatography, it is necessary to apply multi-composition gradient elution for the separation of complex samples such as environmental and biological samples. Multivariate stepwise gradient elution is one of the most efficient elution modes, because it combines the high selectivity of multi-composition mobile phase and shorter analysis time of gradient elution. In practical separations, the separation selectivity of samples can be effectively adjusted by using ternary mobile phase. For the optimization of these parameters, the retention equation of samples must be obtained at first. Traditionally, several isocratic experiments are used to get the retention equation of solute. However, it is time consuming especially for the separation of complex samples with a wide range of polarity. A new method for the fast optimization of ternary stepwise gradient elution was proposed based on the migration rule of solute in column. First, the coefficients of retention equation of solute are obtained by running several linear gradient experiments, then the optimal separation conditions are searched according to the hierarchical chromatography response function which acts as the optimization criterion. For each kind of organic modifier, two initial linear gradient experiments are used to obtain the primary coefficients of retention equation of each solute. For ternary mobile phase, only four linear gradient runs are needed to get the coefficients of retention equation. Then the retention times of solutes under arbitrary mobile phase composition can be predicted. The initial optimal mobile phase composition is obtained by resolution mapping for all of the solutes. A hierarchical chromatography response function is used to evaluate the separation efficiencies and search the optimal elution conditions. In subsequent optimization, the migrating distance of solute in the column is considered to decide the mobile phase composition and sustaining time of the latter steps until all the solutes are eluted out. Thus the first stepwise gradient elution conditions are predicted. If the resolution of samples under the predicted optimal separation conditions is satisfactory, the optimization procedure is stopped; otherwise, the coefficients of retention equation are adjusted according to the experimental results under the previously predicted elution conditions. Then the new stepwise gradient elution conditions are predicted repeatedly until satisfactory resolution is obtained. Normally, the satisfactory separation conditions can be found only after six experiments by using the proposed method. In comparison with the traditional optimization method, the time needed to finish the optimization procedure can be greatly reduced. The method has been validated by its application to the separation of several samples such as amino acid derivatives, aromatic amines, in which satisfactory separations were obtained with predicted resolution.

Possible high sonic velocity due to the inclusion of gas bubbles in water

NASA Astrophysics Data System (ADS)

Banno, T.; Mikada, H.; Goto, T.; Takekawa, J.

2010-12-01

If formation water becomes multi-phase by inclusion of gas bubbles, sonic velocities would be strongly influenced. In general, sonic velocities are knocked down due to low bulk moduli of the gas bubbles. However, sonic velocities may increase depending on the size of gas bubbles, when the bubbles in water or other media oscillate due to incoming sonic waves. Sonic waves are scattered by the bubbles and the superposition of the incoming and the scattered waves result in resonant-frequency-dependent behavior. The phase velocity of sonic waves propagating in fluids containing bubbles, therefore, probably depends on their frequencies. This is a typical phenomenon called “wave dispersion.” So far we have studied about the bubble impact on sonic velocity in bubbly media, such as the formation that contains gas bubbles. As a result, it is shown that the bubble resonance effect is a key to analyze the sonic phase velocity increase. Therefore to evaluate the resonance frequency of bubbles is important to solve the frequency response of sonic velocity in formations having bubbly fluids. There are several analytical solutions of the resonance frequency of bubbles in water. Takahira et al. (1994) derived a equation that gives us the resonance frequency considering bubble - bubble interactions. We have used this theory to calculate resonance frequency of bubbles at the previous work. However, the analytical solution of the Takahira’s equation is based on several assumptions. Therefore we used a numerical approach to calculate the bubble resonance effect more precisely in the present study. We used the boundary element method (BEM) to reproduce a bubble oscillation in incompressible liquid. There are several reasons to apply the BEM. Firstly, it arrows us to model arbitrarily sets and shapes of bubbles. Secondly, it is easy to use the BEM to reproduce a boundary-surface between liquid and gas. The velocity potential of liquid surrounding a bubble satisfies the Laplace equation when the liquid is supposed to be incompressible. We got the boundary integral equation from the Laplace equation and solved the boundary integral equation by the BEM. Then, we got the gradient of the velocity potential from the BEM. We used this gradient to get time derivative of the velocity potential from the Bernouii’s equation. And we used the second order Adams-Bashforth method to execute time integration of the velocity potential. We conducted this scheme iteratively to calculate a bubble oscillation. At each time step, we input a pressure change as a sinusoidal wave. As a result, we observed a bubble oscillation following the pressure frequency. We also evaluated the resonance frequency of a bubble by changing the pressure frequency. It showed a good agreement with the analytical solution described above. Our future work is to extend the calculation into plural bubbles condition. We expect that interaction between bubbles becomes strong and resonance frequency of bubbles becomes small when distance between bubbles becomes small.

Dynamic stability analysis for capillary channel flow: One-dimensional and three-dimensional computations and the equivalent steady state technique

NASA Astrophysics Data System (ADS)

Grah, Aleksander; Dreyer, Michael E.

2010-01-01

Spacecraft technology provides a series of applications for capillary channel flow. It can serve as a reliable means for positioning and transport of liquids under low gravity conditions. Basically, capillary channels provide liquid paths with one or more free surfaces. A problem may be flow instabilities leading to a collapse of the liquid surfaces. A result is undesired gas ingestion and a two phase flow which can in consequence cause several technical problems. The presented capillary channel consists of parallel plates with two free liquid surfaces. The flow rate is established by a pump at the channel outlet, creating a lower pressure within the channel. Owing to the pressure difference between the liquid phase and the ambient gas phase the free surfaces bend inwards and remain stable as long as they are able to resist the steady and unsteady pressure effects. For the numerical prediction of the flow stability two very different models are used. The one-dimensional unsteady model is mainly based on the Bernoulli equation, the continuity equation, and the Gauss-Laplace equation. For three-dimensional evaluations an open source computational fluid dynamics (CFD) tool is applied. For verifications the numerical results are compared with quasisteady and unsteady data of a sounding rocket experiment. Contrary to previous experiments this one results in a significantly longer observation sequence. Furthermore, the critical point of the steady flow instability could be approached by a quasisteady technique. As in previous experiments the comparison to the numerical model evaluation shows a very good agreement for the movement of the liquid surfaces and for the predicted flow instability. The theoretical prediction of the flow instability is related to the speed index, based on characteristic velocities of the capillary channel flow. Stable flow regimes are defined by stability criteria for steady and unsteady flow. The one-dimensional computation of the speed index is based on the technique of the equivalent steady system, which is published for the first time in the present paper. This approach assumes that for every unsteady state an equivalent steady state with a special boundary condition can be formulated. The equivalent steady state technique enables a reformulation of the equation system and an efficient and reliable speed index computation. Furthermore, the existence of the numerical singularity at the critical point of the steady flow instability, postulated in previous publication, is demonstrated in detail. The numerical singularity is related to the stability criterion for steady flow and represents the numerical consequence of the liquid surface collapse. The evaluation and generation of the pressure diagram is demonstrated in detail with a series of numerical dynamic flow studies. The stability diagram, based on one-dimensional computation, gives a detailed overview of the stable and instable flow regimes. This prediction is in good agreement with the experimentally observed critical flow conditions and results of three-dimensional CFD computations.

Cavitation transition in the energy landscape: Distinct tensile yielding behavior in strongly and weakly attractive systems.

PubMed

Altabet, Y Elia; Fenley, Andreia L; Stillinger, Frank H; Debenedetti, Pablo G

2018-03-21

Particles with cohesive interactions display a tensile instability in the energy landscape at the Sastry density ρ S . The signature of this tensile limit is a minimum in the landscape equation of state, the pressure-density relationship of inherent structures sampled along a liquid isotherm. Our previous work [Y. E. Altabet, F. H. Stillinger, and P. G. Debenedetti, J. Chem. Phys. 145, 211905 (2016)] revisited the phenomenology of Sastry behavior and found that the evolution of the landscape equation of state with system size for particles with interactions typical of molecular liquids indicates the presence of an athermal first-order phase transition between homogeneous and fractured inherent structures, the latter containing several large voids. Here, we study how this tensile limit manifests itself for different interparticle cohesive strengths and identify two distinct regimes. Particles with sufficiently strong cohesion display an athermal first-order phase transition, consistent with our prior characterization. Weak cohesion also displays a tensile instability. However, the landscape equation of state for this regime is independent of system size, suggesting the absence of a first-order phase transition. An analysis of the voids suggests that yielding in the energy landscape of weakly cohesive systems is associated with the emergence of a highly interconnected network of small voids. While strongly cohesive systems transition from exclusively homogeneous to exclusively fractured configurations at ρ S in the thermodynamic limit, this interconnected network develops gradually, starting at ρ S , even at infinite system size.

Cavitation transition in the energy landscape: Distinct tensile yielding behavior in strongly and weakly attractive systems

NASA Astrophysics Data System (ADS)

Altabet, Y. Elia; Fenley, Andreia L.; Stillinger, Frank H.; Debenedetti, Pablo G.

2018-03-01

Particles with cohesive interactions display a tensile instability in the energy landscape at the Sastry density ρS. The signature of this tensile limit is a minimum in the landscape equation of state, the pressure-density relationship of inherent structures sampled along a liquid isotherm. Our previous work [Y. E. Altabet, F. H. Stillinger, and P. G. Debenedetti, J. Chem. Phys. 145, 211905 (2016)] revisited the phenomenology of Sastry behavior and found that the evolution of the landscape equation of state with system size for particles with interactions typical of molecular liquids indicates the presence of an athermal first-order phase transition between homogeneous and fractured inherent structures, the latter containing several large voids. Here, we study how this tensile limit manifests itself for different interparticle cohesive strengths and identify two distinct regimes. Particles with sufficiently strong cohesion display an athermal first-order phase transition, consistent with our prior characterization. Weak cohesion also displays a tensile instability. However, the landscape equation of state for this regime is independent of system size, suggesting the absence of a first-order phase transition. An analysis of the voids suggests that yielding in the energy landscape of weakly cohesive systems is associated with the emergence of a highly interconnected network of small voids. While strongly cohesive systems transition from exclusively homogeneous to exclusively fractured configurations at ρS in the thermodynamic limit, this interconnected network develops gradually, starting at ρS, even at infinite system size.

Hydration of dimethyldodecylamine-N-oxide: enthalpy and entropy driven processes.

PubMed

Kocherbitov, Vitaly; Söderman, Olle

2006-07-13

Dimethyldodecylamine-N-oxide (DDAO) has only one polar atom that is able to interact with water. Still, this surfactant shows very hydrophilic properties: in mixtures with water, it forms normal liquid crystalline phases and micelles. Moreover, there is data in the literature indicating that the hydration of this surfactant is driven by enthalpy while other studies show that hydration of surfactants and lipids typically is driven by entropy. Sorption calorimetry allows resolving enthalpic and entropic contributions to the free energy of hydration at constant temperature and thus directly determines the driving forces of hydration. The results of the present sorption calorimetric study show that the hydration of liquid crystalline phases of DDAO is driven by entropy, except for the hydration of the liquid crystalline lamellar phase which is co-driven by enthalpy. The exothermic heat effect of the hydration of the lamellar phase arises from formation of strong hydrogen bonds between DDAO and water. Another issue is the driving forces of the phase transitions caused by the hydration. The sorption calorimetric results show that the transitions from the lamellar to cubic and from the cubic to the hexagonal phase are driven by enthalpy. Transitions from solid phases to the liquid crystalline lamellar phase are entropically driven, while the formation of the monohydrate from the dry surfactant is driven by enthalpy. The driving forces of the transition from the hexagonal phase to the isotropic solution are close to zero. These sorption calorimetric results are in good agreement with the analysis of the binary phase diagram based on the van der Waals differential equation. The phase diagram of the DDAO-water system determined using DSC and sorption calorimetry is presented.

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

NASA Astrophysics Data System (ADS)

Dahms, Rainer N.

2016-04-01

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized which determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.

Effect of elastic constants of liquid crystals in their electro-optical properties

NASA Astrophysics Data System (ADS)

Parang, Z.; Ghaffary, T.; Gharahbeigi, M. M.

Recently following the success of the density functional theory (DFT) in obtaining the structure and thermodynamics of homogeneous and inhomogeneous classical systems such as simple fluids, dipolar fluid and binary hard spheres, this theory was also applied to obtain the density profile of a molecular fluid in between hard planar walls by Kalpaxis and Rickayzen. In the theory of molecular fluids, the direct correlation function (DCF) can be used to calculate the equation of state, free energy, phase transition, elastic constants, etc. It is well known that the hard core molecular models play an important role in understanding complex liquids such as liquid crystals. In this paper, a classical fluid of nonspherical molecules is studied. The required homogeneous (DCF) is obtained by solving Orenstein-Zernike (OZ) integral equation numerically. Some of the molecules in the liquid crystals have a sphere shape and this kind of molecular fluid is considered here. The DCF sphere of the molecular fluid is calculated and it will be shown that the results are in good agreement with the pervious works and the results of computer simulation. Finally the electro-optical properties of ellipsoid liquid crystal using DCF of these molecules are calculated.

Thermodynamic properties and equation of state of liquid lead and lead bismuth eutectic

NASA Astrophysics Data System (ADS)

Sobolev, V. P.; Schuurmans, P.; Benamati, G.

2008-06-01

Since the 1950s, liquid lead (Pb) and lead-bismuth eutectic (Pb-Bi) have been studied in the USA, Canada and in the former-USSR as potential coolants for nuclear installations due to their very attractive thermophysical and neutronic properties. However, experimental data on the thermal properties of these coolants in the temperature range of interest are still incomplete and often contradictory. This makes it very difficult to perform design calculations and to analyse the normal and abnormal behaviour of nuclear installations where these coolants are expected to be used. Recently, a compilation of heavy liquid metal (HLM) properties along with recommendations for its use was prepared by the OECD/NEA Working Party on Fuel Cycle (WPFC) Expert Group on Lead-Bismuth Eutectic Technology. A brief review of this compilation and some new data are presented in this article. A set of correlations for the temperature dependence of the main thermodynamic properties of Pb and Pb-Bi(e) at normal pressure, and a set of simplified thermal and caloric equations of state for the liquid phase are proposed.

Developing interface localized liquid dielectrophoresis for optical applications

NASA Astrophysics Data System (ADS)

McHale, Glen; Brown, Carl V.; Newton, Michael I.; Wells, Gary G.; Sampara, Naresh

2012-11-01

Electrowetting charges the solid-liquid interface to change the contact area of a droplet of a conducting liquid. It is a powerful technique used to create variable focus liquid lenses, electronic paper and other devices, but it depends upon ions within the liquid. Liquid dielectrophoresis (L-DEP) is a bulk force acting on the dipoles throughout a dielectric liquid and is not normally considered to be a localized effect acting at the interface between the liquid and a solid or other fluid. In this work, we show theoretically how non-uniform electric fields generated by interdigitated electrodes can effectively convert L-DEP into an interface localized form. We show that for droplets of sufficient thickness, the change in the cosine of the contact angle is proportional to the square of the applied voltage and so obeys a similar equation to that for electrowetting - this we call dielectrowetting. However, a major difference to electrowetting is that the strength of the effect is controlled by the electrode spacing and the liquid permittivity rather than the properties of an insulator in a sandwich structure. Experimentally, we show that that this dielectrowetting equation accurately describes the contact angle of a droplet of oil viewed across parallel interdigitated electrodes. Importantly, the induced spreading can be complete, such that contact angle saturation does not occur. We then show that for thin films, L-DEP can shape the liquid-air interface creating a spatially periodic wrinkle and that such a wrinkle can be used to create a voltage programmable phase diffraction grating.

Liquid crystalline phase behavior in systems of hard-sphere chains

NASA Astrophysics Data System (ADS)

Williamson, Dave C.; Jackson, George

1998-06-01

A study of the liquid crystalline phase transitions in a system of hard-sphere chains is presented. The chains comprise m=7 tangentially bonded hard-sphere segments in a linear conformation (LHSC). The isothermal-isobaric Monte Carlo simulation technique is used to obtain the equation of state of the system both by compressing the isotropic (I) liquid and by expanding the solid (K). As well as the usual isotropic and solid phases, nematic and smectic-A liquid crystalline states are seen. A large degree of hysteresis is found in the neighborhood of the I-N transition. The results for the rigid LHSC system were compared with existing data for the corresponding semiflexible hard-sphere chains (FHSC): the flexibility has a large destabilizing effect on the nematic phase and consequently it postpones the I-N transition. The results of the simulations are also compared with rescaled Onsager theories for the I-N transition. It is rather surprising to find that the Parsons approach, which has been so successful for other hard-core models such as spherocylinders and ellipsoids, gives very poor results. The related approach of Vega and Lago gives a good description of the I-N phase transition. The procedure of Vega and Lago, as with all two-body resummations of the Onsager theory, only gives a qualitative description of the nematic order.

Amorphous SiC/c-ZnO-Based Quasi-Lamb Mode Sensor for Liquid Environments.

PubMed

Caliendo, Cinzia; Hamidullah, Muhammad; Laidoudi, Farouk

2017-05-25

The propagation of the quasi-Lamb modes along a-SiC/ZnO thin composite plates was modeled and analysed with the aim to design a sensor able to detect the changes in parameters of a liquid environment, such as added mass and viscosity changes. The modes propagation was modeled by numerically solving the system of coupled electro-mechanical field equations in three media. The mode shape, the power flow, the phase velocity, and the electroacoustic coupling efficiency (K²) of the modes were calculated, specifically addressing the design of enhanced-coupling, microwave frequency sensors for applications in probing the solid/liquid interface. Three modes were identified that have predominant longitudinal polarization, high phase velocity, and quite good K²: the fundamental quasi symmetric mode (qS₀) and two higher order quasi-longitudinal modes (qL₁ and qL₂) with a dominantly longitudinal displacement component in one plate side. The velocity and attenuation of these modes were calculated for different liquid viscosities and added mass, and the gravimetric and viscosity sensitivities of both the phase velocity and attenuation were theoretically calculated. The present study highlights the feasibility of the a-SiC/ZnO acoustic waveguides for the development of high-frequency, integrated-circuit compatible electroacoustic devices suitable for working in a liquid environment.

Model of fracture of metal melts and the strength of melts under dynamic conditions

NASA Astrophysics Data System (ADS)

Mayer, P. N.; Mayer, A. E.

2015-07-01

The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength.

Correction to the gas phase pressure term in the continuum model for partially saturated granular media presented by Pietruszczak and co-workers

NASA Astrophysics Data System (ADS)

Iveson, Simon M.

2003-06-01

Pietruszczak and coworkers (Internat. J. Numer. Anal. Methods Geomech. 1994; 18(2):93-105; Comput. Geotech. 1991; 12( ):55-71) have presented a continuum-based model for predicting the dynamic mechanical response of partially saturated granular media with viscous interstitial liquids. In their model they assume that the gas phase is distributed uniformly throughout the medium as discrete spherical air bubbles occupying the voids between the particles. However, their derivation of the air pressure inside these gas bubbles is inconsistent with their stated assumptions. In addition the resultant dependence of gas pressure on liquid saturation lies outside of the plausible range of possible values for discrete air bubbles. This results in an over-prediction of the average bulk modulus of the void phase. Corrected equations are presented.

Carbon under extreme conditions: phase boundaries and electronic properties from first-principles theory.

PubMed

Correa, Alfredo A; Bonev, Stanimir A; Galli, Giulia

2006-01-31

At high pressure and temperature, the phase diagram of elemental carbon is poorly known. We present predictions of diamond and BC8 melting lines and their phase boundary in the solid phase, as obtained from first-principles calculations. Maxima are found in both melting lines, with a triple point located at approximately 850 GPa and approximately 7,400 K. Our results show that hot, compressed diamond is a semiconductor that undergoes metalization upon melting. In contrast, in the stability range of BC8, an insulator to metal transition is likely to occur in the solid phase. Close to the diamond/liquid and BC8/liquid boundaries, molten carbon is a low-coordinated metal retaining some covalent character in its bonding up to extreme pressures. Our results provide constraints on the carbon equation of state, which is of critical importance for devising models of Neptune, Uranus, and white dwarf stars, as well as of extrasolar carbon-rich planets.

Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory

DOE PAGES

Correa, Alfredo A.; Bonev, Stanimir A.; Galli, Giulia

2006-01-23

At high pressure and temperature, the phase diagram of elemental carbon is poorly known. We present predictions of diamond and BC8 melting lines and their phase boundary in the solid phase, as obtained from first-principles calculations. Maxima are found in both melting lines, with a triple point located at ≈ 850 GPa and ≈ 7,400 K. Our results show that hot, compressed diamond is a semiconductor that undergoes metalization upon melting. In contrast, in the stability range of BC8, an insulator to metal transition is likely to occur in the solid phase. Close to the diamond/liquid and BC8/liquid boundaries, moltenmore » carbon is a low-coordinated metal retaining some covalent character in its bonding up to extreme pressures. Lastly, our results provide constraints on the carbon equation of state, which is of critical importance for devising models of Neptune, Uranus, and white dwarf stars, as well as of extrasolar carbon-rich planets.« less

A compressible two-layer model for transient gas-liquid flows in pipes

NASA Astrophysics Data System (ADS)

Demay, Charles; Hérard, Jean-Marc

2017-03-01

This work is dedicated to the modeling of gas-liquid flows in pipes. As a first step, a new two-layer model is proposed to deal with the stratified regime. The starting point is the isentropic Euler set of equations for each phase where the classical hydrostatic assumption is made for the liquid. The main difference with the models issued from the classical literature is that the liquid as well as the gas is assumed compressible. In that framework, an averaging process results in a five-equation system where the hydrostatic constraint has been used to define the interfacial pressure. Closure laws for the interfacial velocity and source terms such as mass and momentum transfer are provided following an entropy inequality. The resulting model is hyperbolic with non-conservative terms. Therefore, regarding the homogeneous part of the system, the definition and uniqueness of jump conditions is studied carefully and acquired. The nature of characteristic fields and the corresponding Riemann invariants are also detailed. Thus, one may build analytical solutions for the Riemann problem. In addition, positivity is obtained for heights and densities. The overall derivation deals with gas-liquid flows through rectangular channels, circular pipes with variable cross section and includes vapor-liquid flows.

Disorder trapping by rapidly moving phase interface in an undercooled liquid

NASA Astrophysics Data System (ADS)

Galenko, Peter; Danilov, Denis; Nizovtseva, Irina; Reuther, Klemens; Rettenmayr, Markus

2017-08-01

Non-equilibrium phenomena such as the disappearance of solute drag, the origin of solute trapping and evolution of disorder trapping occur during fast transformations with originating metastable phases [D.M. Herlach, P.K. Galenko, D. Holland-Moritz, Metastable solids from undrercooled melts (Elsevier, Amsterdam, 2007)]. In the present work, a theoretical investigation of disorder trapping by a rapidly moving phase interface is presented. Using a model of fast phase transformations, a system of governing equations for the diffusion of atoms, and the evolution of both long-range order parameter and phase field variable is formulated. First numerical solutions are carried out for a congruently melting binary alloy system.

Analytical Phase Equilibrium Function for Mixtures Obeying Raoult's and Henry's Laws

NASA Astrophysics Data System (ADS)

Hayes, Robert

When a mixture of two substances exists in both the liquid and gas phase at equilibrium, Raoults and Henry's laws (ideal solution and ideal dilute solution approximations) can be used to estimate the gas and liquid mole fractions at the extremes of either very little solute or solvent. By assuming that a cubic polynomial can reasonably approximate the intermediate values to these extremes as a function of mole fraction, the cubic polynomial is solved and presented. A closed form equation approximating the pressure dependence on mole fraction of the constituents is thereby obtained. As a first approximation, this is a very simple and potentially useful means to estimate gas and liquid mole fractions of equilibrium mixtures. Mixtures with an azeotrope require additional attention if this type of approach is to be utilized. This work supported in part by federal Grant NRC-HQ-84-14-G-0059.

Semiphenomenological model for gas-liquid phase transitions.

PubMed

Benilov, E S; Benilov, M S

2016-03-01

We examine a rarefied gas with inter-molecular attraction. It is argued that the attraction force amplifies random density fluctuations by pulling molecules from lower-density regions into high-density regions and thus may give rise to an instability. To describe this effect, we use a kinetic equation where the attraction force is taken into account in a way similar to how electromagnetic forces in plasma are treated in the Vlasov model. It is demonstrated that the instability occurs when the temperature T is lower than a certain threshold value T(s) depending on the gas density. It is further shown that, even if T is only marginally lower than T(s), the instability generates clusters with density much higher than that of the gas. These results suggest that the instability should be interpreted as a gas-liquid phase transition, with T(s) being the temperature of saturated vapor and the high-density clusters representing liquid droplets.

The global phase diagram of the Gay-Berne model

NASA Astrophysics Data System (ADS)

de Miguel, Enrique; Vega, Carlos

2002-10-01

The phase diagram of the Gay-Berne model with anisotropy parameters κ=3, κ'=5 has been evaluated by means of computer simulations. For a number of temperatures, NPT simulations were performed for the solid phase leading to the determination of the free energy of the solid at a reference density. Using the equation of state and free energies of the isotropic and nematic phases available in the existing literature the fluid-solid equilibrium was calculated for the temperatures selected. Taking these fluid-solid equilibrium results as the starting points, the fluid-solid equilibrium curve was determined for a wide range of temperatures using Gibbs-Duhem integration. At high temperatures the sequence of phases encountered on compression is isotropic to nematic, and then nematic to solid. For reduced temperatures below T=0.85 the sequence is from the isotropic phase directly to the solid state. In view of this we locate the isotropic-nematic-solid triple point at TINS=0.85. The present results suggest that the high-density phase designated smectic B in previous simulations of the model is in fact a molecular solid and not a smectic liquid crystal. It seems that no thermodynamically stable smectic phase appears for the Gay-Berne model with the choice of parameters used in this work. We locate the vapor-isotropic liquid-solid triple point at a temperature TVIS=0.445. Considering that the critical temperatures is Tc=0.473, the Gay-Berne model used in this work presents vapor-liquid separation over a rather narrow range of temperatures. It is suggested that the strong lateral attractive interactions present in the Gay-Berne model stabilizes the layers found in the solid phase. The large stability of the solid phase, particularly at low temperatures, would explain the unexpectedly small liquid range observed in the vapor-liquid region.

Vapor-liquid equilibria for hydrogen fluoride + 1,1-difluoroethane at 288.23 and 298.35 K

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

Lee, J.; Kim, H.; Lim, J.S.

1997-07-01

Isothermal vapor-liquid equilibria for hydrogen fluoride + 1,1-difluoroethane at 288.23 and 298.35 K were measured using a circulation type apparatus equipped with an equilibrium view cell. The compositions of both vapor and liquid phases were analyzed by an on-line gas chromatographic method. They were compared with PTx equilibrium data measured by the total pressure method. The experimental data were correlated with Anderko`s equation of state using the Wong-Sandler mixing rule as well as the van der Waals one-fluid mixing rule. The Wong-Sandler mixing rule gives better results, and the relevant parameters are presented.

Investigation the evaporation-condensation problem by means of the joint numerical solution of the Boltzmann kinetic equation and interface modelling

NASA Astrophysics Data System (ADS)

Shiskova, I. N.; Kryukov, A. P.; Levashov, V. Yu

2017-11-01

The paper is devoted to research of the heat and mass transfer processes in liquid and vapor phase on the basis of the uniform approach assuming the through description of liquid, interface and vapor. Multiparticles interactions in liquid will be taken into account. The problem is studied when temperature in the depth of liquid differs from temperature in the vapor region. In this case there are both mass flux and heat flux. The study of influence of the correlations resulting from interactions of molecules set in thin near-surface liquid layers and an interface on intensity of evaporation is made. As a result of calculations the equilibrium line of the liquid-vapor saturation is obtained, which corresponds good enough with experimental data. Distributions of density, temperature, pressure, heat and mass fluxes, both in a liquid and in vapor are also presented.

Isobaric vapor-liquid equilibria for binary systems α-phenylethylamine + toluene and α-phenylethylamine + cyclohexane at 100 kPa

NASA Astrophysics Data System (ADS)

Wu, Xiaoru; Gao, Yingyu; Ban, Chunlan; Huang, Qiang

2016-09-01

In this paper the results of the vapor-liquid equilibria study at 100 kPa are presented for two binary systems: α-phenylethylamine(1) + toluene (2) and (α-phenylethylamine(1) + cyclohexane(2)). The binary VLE data of the two systems were correlated by the Wilson, NRTL, and UNIQUAC models. For each binary system the deviations between the results of the correlations and the experimental data have been calculated. For the both binary systems the average relative deviations in temperature for the three models were lower than 0.99%. The average absolute deviations in vapour phase composition (mole fractions) and in temperature T were lower than 0.0271 and 1.93 K, respectively. Thermodynamic consistency has been tested for all vapor-liquid equilibrium data by the Herrington method. The values calculated by Wilson and NRTL equations satisfied the thermodynamics consistency test for the both two systems, while the values calculated by UNIQUAC equation didn't.

Simultaneous heat and mass transfer inside a vertical channel in evaporating a heated falling glycols liquid film

NASA Astrophysics Data System (ADS)

Nait Alla, Abderrahman; Feddaoui, M'barek; Meftah, Hicham

2015-12-01

The interactive effects of heat and mass transfer in the evaporation of ethylene and propylene glycol flowing as falling films on vertical channel was investigated. The liquid film falls along a left plate which is externally subjected to a uniform heat flux while the right plate is the dry wall and is kept thermally insulated. The model solves the coupled governing equations in both phases together with the boundary and interfacial conditions. The systems of equations obtained by using an implicit finite difference method are solved by Tridiagonal Matrix Algorithm. The influence of the inlet liquid flow, Reynolds number in the gas flow and the wall heat flux on the intensity of heat and mass transfers are examined. A comparison between the results obtained for studied glycols and water in the same conditions is made. The results indicate that water evaporates in more intense way in comparison to glycols and the increase of gas flow rate tends to improve slightly the evaporation.

Dynamics of liquid bridges inside microchannels subject to pure oscillatory flows

NASA Astrophysics Data System (ADS)

Ahmadlouydarab, Majid; Azaiez, Jalel; Chen, Zhangxin

2014-11-01

We report on 2D simulations of liquid bridges' dynamics in microchannels of uniform wettability and subject to external oscillatory flows. The flow equations were solved using the Cahn-Hilliard diffuse-interface formulation and the finite element method with unstructured grid. It was found that regardless of the wettability properties of the microchannel walls, there is a critical frequency above which the bridge shows perpetual periodic oscillatory motion. Below that critical frequency, the liquid bridge ruptures when the channel walls are philic and detaches from the surface when they are phobic. This critical frequency depends on the viscosity ratio, oscillation amplitude and geometric aspect ratio of the bridge. It was also found that the flow velocity is out of phase with the footprint/throat lengths and that the latter two show a phase difference. These differences were explained in terms of the motion of the two contact lines on the substrates and the deformation of the fluid-fluid interfaces. To characterize the behavior of the liquid bridge, two quantitative parameters; the liquid bridge-solid interfacial length and the length of the throat of the liquid bridge were used. Variations of the interfacial morphology development of the bridge were analyzed to understand the bridge response.

Stability of phases of a square-well fluid within superposition approximation

NASA Astrophysics Data System (ADS)

Piasecki, Jarosław; Szymczak, Piotr; Kozak, John J.

2013-04-01

The analytic and numerical methods introduced previously to study the phase behavior of hard sphere fluids starting from the Yvon-Born-Green (YBG) equation under the Kirkwood superposition approximation (KSA) are adapted to the square-well fluid. We are able to show conclusively that the YBG equation under the KSA closure when applied to the square-well fluid: (i) predicts the existence of an absolute stability limit corresponding to freezing where undamped oscillations appear in the long-distance behavior of correlations, (ii) in accordance with earlier studies reveals the existence of a liquid-vapor transition by the appearance of a "near-critical region" where monotonically decaying correlations acquire very long range, although the system never loses stability.

Phase relations in the system NaCl-KCl-H2O II: Differential thermal analysis of the halite liquidus in the NaCl-H2O binary above 450°c

USGS Publications Warehouse

Gunter, W.D.; Chou, I.-Ming; Girsperger, Sven

1983-01-01

The solubility of halite can be expressed as a function of the mole-fractional-based activity of NaCl in the liquid phase (L) in temperature (T, °K) and pressure (P, bars) In  Our liquidus data (based on 10 compositions) above 500 bars for these brines were combined with this equation to generate activity coefficients of NaCl which were fit within their experimental uncertainties to the following one parameter Margules equation In . Concentrated solutions of NaCl show negative deviations from ideality which rapidly increase in magnitude with decreasing XNaCl.

Magnetic ionic liquid aqueous two-phase system coupled with high performance liquid chromatography: A rapid approach for determination of chloramphenicol in water environment.

PubMed

Yao, Tian; Yao, Shun

2017-01-20

A novel organic magnetic ionic liquid based on guanidinium cation was synthesized and characterized. A new method of magnetic ionic liquid aqueous two-phase system (MILATPs) coupled with high-performance liquid chromatography (HPLC) was established to preconcentrate and determine trace amount of chloramphenicol (CAP) in water environment for the first time. In the absence of volatile organic solvents, MILATPs not only has the excellent properties of rapid extraction, but also exhibits a response to an external magnetic field which can be applied to assist phase separation. The phase behavior of MILATPs was investigated and phase equilibrium data were correlated by Merchuk equation. Various influencing factors on CAP recovery were systematically investigated and optimized. Under the optimal conditions, the preconcentration factor was 147.2 with the precision values (RSD%) of 2.42% and 4.45% for intra-day (n=6) and inter-day (n=6), respectively. The limit of detection (LOD) and limit of quantitation (LOQ) were 0.14ngmL -1 and 0.42ngmL -1 , respectively. Fine linear range of 12.25ngmL -1 -2200ngmL -1 was obtained. Finally, the validated method was successfully applied for the analysis of CAP in some environmental waters with the recoveries for the spiked samples in the acceptable range of 94.6%-99.72%. Hopefully, MILATPs is showing great potential to promote new development in the field of extraction, separation and pretreatment of various biochemical samples. Copyright © 2016 Elsevier B.V. All rights reserved.

A three-dimensional multiphase flow model for assesing NAPL contamination in porous and fractured media, 1. Formulation

NASA Astrophysics Data System (ADS)

Huyakorn, P. S.; Panday, S.; Wu, Y. S.

1994-06-01

A three-dimensional, three-phase numerical model is presented for stimulating the movement on non-aqueous-phase liquids (NAPL's) through porous and fractured media. The model is designed for practical application to a wide variety of contamination and remediation scenarios involving light or dense NAPL's in heterogeneous subsurface systems. The model formulation is first derived for three-phase flow of water, NAPL and air (or vapor) in porous media. The formulation is then extended to handle fractured systems using the dual-porosity and discrete-fracture modeling approaches The model accommodates a wide variety of boundary conditions, including withdrawal and injection well conditions which are treated rigorously using fully implicit schemes. The three-phase of formulation collapses to its simpler forms when air-phase dynamics are neglected, capillary effects are neglected, or two-phase-air-liquid, liquid-liquid systems with one or two active phases are considered. A Galerkin procedure with upstream weighting of fluid mobilities, storage matrix lumping, and fully implicit treatment of nonlinear coefficients and well conditions is used. A variety of nodal connectivity schemes leading to finite-difference, finite-element and hybrid spatial approximations in three dimensions are incorporated in the formulation. Selection of primary variables and evaluation of the terms of the Jacobian matrix for the Newton-Raphson linearized equations is discussed. The various nodal lattice options, and their significance to the computational time and memory requirements with regards to the block-Orthomin solution scheme are noted. Aggressive time-stepping schemes and under-relaxation formulas implemented in the code further alleviate the computational burden.

Unfound Associated Resonant Model and Its Impact on Response of a Quartz Crystal Microbalance in the Liquid Phase.

PubMed

Kang, Qi; Shen, Qirui; Zhang, Ping; Wang, Honghai; Sun, Yan; Shen, Dazhong

2018-02-20

Quartz crystal microbalance (QCM) is an important tool to detect in real time the mass change at the nanogram level. However, for a QCM operated in the liquid phase, the Sauerbrey equation is usually disturbed by the changes in liquid properties and the longitudinal wave effect. Herein, we report another unfound associated high-frequency resonance (HFR) model for the QCM, with the intensity 2 orders of magnitude higher than that of the fundamental peak in the liquid phase. The HFR model exhibits obvious impact on the response of QCM in the thickness-shear model (TSM), especially for overtones. The frequency of HFR peak is decreased dramatically with increasing conductivity or permittivity of the liquid phase, resulting in considerable additional frequency shifts in the TSM as baseline drift. Compared to that with a faraway HFR peak, the overlapping of HFR peak to a TSM overtone results in the frequency shifts of ±50-70 kHz with its intensity enhancement by 3 orders of magnitude in the later. The HFR behavior is explained by an equivalent circuit model including leading wire inductance, liquid inductance, and static capacitance of QCM. Taking into account the HFR model, the positive frequency shifts of the QCM at high overtones during the cell adhesion process is understandable. Combining the TSM and HFR is an effective way to improve the stability of QCM and provides more reliable information from the responses of QCM. The HFR may have potential application in chemical and biological sensors.

Influence of Turbulence on the Restraint of Liquid Jets by Surface Tension in Microgravity Investigated

NASA Technical Reports Server (NTRS)

Chato, David J.

2002-01-01

Microgravity poses many challenges to the designer of spacecraft tanks. Chief among these are the lack of phase separation and the need to supply vapor-free liquid or liquidfree vapor to the spacecraft processes that require fluid. One of the principal problems of phase separation is the creation of liquid jets. A jet can be created by liquid filling, settling of the fluid to one end of the tank, or even closing a valve to stop the liquid flow. Anyone who has seen a fountain knows that jets occur in normal gravity also. However, in normal gravity, the gravity controls and restricts the jet flow. In microgravity, with gravity largely absent, surface tension forces must contain jets. To model this phenomenon, a numerical method that tracks the fluid motion and the surface tension forces is required. Jacqmin has developed a phase model that converts the discrete surface tension force into a barrier function that peaks at the free surface and decays rapidly away. Previous attempts at this formulation were criticized for smearing the interface. This can be overcome by sharpening the phase function, double gridding the fluid function, and using a higher order solution for the fluid function. The solution of this equation can be rewritten as two coupled Poisson equations that also include the velocity. After the code was implemented in axisymmetric form and verified by several test cases at the NASA Glenn Research Center, the drop tower runs of Aydelott were modeled. Work last year with a laminar model was found to overpredict Aydelott's results, except at the lowest Reynolds number conditions of 400. This year, a simple turbulence model was implemented by adding a turbulent viscosity based on the mixing-length hypothesis and empirical measurements of previous works. Predictions made after this change was implemented have been much closer to experimentally observed flow patterns and geyser heights. Two model runs is shown. The first, without any turbulence correction, breaks through the free surface and strikes the far end of the tank. In the second, the turbulence spreads the jet momentum over more of the free surface, enabling the surface tension forces to turn the jet back into the bulk liquid. The model geyser height with the second model is 1.1 cm. This is quite close to the 1.5-cm geyser height measured by Aydelott.

The Nernst effect in layered superconductors under a magnetic field

NASA Astrophysics Data System (ADS)

Tinh, Bui Duc; Thu, Le Minh; Hoc, Nguyen Quang

2016-08-01

We calculated the Nernst signal eN, describing the Nernst effect in type-II superconductor in the vortex-liquid regime, by using the time-dependent Ginzburg-Landau (TDGL) equation with thermal noise. The nonlinear interaction term in the TDGL equation is treated within self-consistent Gaussian approximation. The expression of the Nernst signal eN including all the Landau levels is presented in explicit form which is applicable essentially to the whole phase. Our results are compared with the recent experimental data on high-Tc superconductor.

High altitude chemically reacting gas particle mixtures. Volume 1: A theoretical analysis and development of the numerical solution. [rocket nozzle and orbital plume flow fields

NASA Technical Reports Server (NTRS)

Smith, S. D.

1984-01-01

The overall contractual effort and the theory and numerical solution for the Reacting and Multi-Phase (RAMP2) computer code are described. The code can be used to model the dominant phenomena which affect the prediction of liquid and solid rocket nozzle and orbital plume flow fields. Fundamental equations for steady flow of reacting gas-particle mixtures, method of characteristics, mesh point construction, and numerical integration of the conservation equations are considered herein.

Performance of journal bearings with semi-compressible fluids

NASA Technical Reports Server (NTRS)

Carpino, M.; Peng, J.-P.

1991-01-01

Cryogenic fluids in isothermal rigid surface and foil type journal bearings can sometimes be treated as semicompressible fluids. In these applications, the fluid density is a function of the pressure. At low pressures, the fluids can change from a liquid to a saturated liquid-vapor phase. The performance of a rigid surface journal bearing with an idealized semicompressible fluid is discussed. Pressure solutions are based upon a Reynolds equation which includes the effects of a compressibility via the bulk modulus of the fluid. Results are contrasted with the performance of isothermal constant property incompressible fluids.

Phase equilibria of chlorofluorocarbon alternative refrigerant mixtures

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

Lee, B.G.; Park, J.Y.; Lim, J.S.

1999-03-01

Isothermal vapor-liquid equilibrium data were determined for binary systems of difluoromethane/1,1,1,2-tetrafluoroethane (HFC-32/HFC-134a), difluoromethane/pentafluoroethane (HFC-32/HFC-125), difluoromethane/1,1,1-trifluoroethane (HFC-32/HFC-143A), and difluoromethane/1,1-difluoroethane (HFC-32/HFC-152a). The vapor and liquid compositions and pressures were measured in a circulation-type apparatus at 303.15 K and 323.15 K. The experimental data were compared with literature results and correlated with the Canahan-Starling-De Santis equation of state within the uncertainty of {+-}1.0%.

Spontaneous mode-selection in the self-propelled motion of a solid/liquid composite driven by interfacial instability

NASA Astrophysics Data System (ADS)

Takabatake, Fumi; Magome, Nobuyuki; Ichikawa, Masatoshi; Yoshikawa, Kenichi

2011-03-01

Spontaneous motion of a solid/liquid composite induced by a chemical Marangoni effect, where an oil droplet attached to a solid soap is placed on a water phase, was investigated. The composite exhibits various characteristic motions, such as revolution (orbital motion) and translational motion. The results showed that the mode of this spontaneous motion switches with a change in the size of the solid scrap. The essential features of this mode-switching were reproduced by ordinary differential equations by considering nonlinear friction with proper symmetry.

Mixed-phase aerosol particles

NASA Astrophysics Data System (ADS)

Corti, T.; Krieger, U. K.; Koop, T.; Peter, T.

2003-04-01

Within a liquid aerosol particle a solid phase may coexist with the liquid over a wide range of ambient conditions. The optical properties of such particles are of interest for a number of reasons. They will affect the scattering albedo of atmospheric aerosols, may cause depolarisation in lidar measurements, and potentially open a window for studying the internal morphology and physical properties (e.g. wetting properties, diffusion constants) of composite particles in laboratory experiments. In this contribution, we will present results of experimental and theoretical work on mixed-phase aerosol particles. The optical properties of mixed-phase particles depend on the location of the inclusion in the liquid phase, which is determined by the surface tensions of the involved interfaces. In the case of complete wetting, the energetically favoured position of the inclusion is in the volume of the liquid phase. For partial wetting, a position at the surface of the liquid phase is favoured, with the contact angle between the solid, liquid and air being described by Young's equation. For systems with small contact angles, the difference in energy between an inclusion situated at the droplets surface and in its volume may be so small that the thermal energy kT is sufficient to displace the inclusion from the droplet surface into its volume. The critical contact angle depends on the size of the inclusion and the droplet and ranges from 0.1 to 10 degrees. Examples of mixed-phase aerosol particles are aged soot particles and sea salt particles at low relative humidity. For aged soot, contact angles on sulphuric acid clearly above 10 degrees have been reported, so that soot inclusions are expected to be located at the surface of aerosol particles. For mixed-phase sea salt particles, consisting of a solid NaCl inclusion and an aqueous solution of mainly NaCl and MgCl2, our measurements on macroscopic NaCl crystals show a contact angle clearly below 10 degrees and possibly as low as 0.1 degrees. An experimental method - based on measuring photon count statistics - is developed to distinguish in single levitated aerosol particle whether a solid inclusion is located in the volume of the particle or at its surface.

Thermodynamic properties derived from the free volume model of liquids

NASA Technical Reports Server (NTRS)

Miller, R. I.

1974-01-01

An equation of state and expressions for the isothermal compressibility, thermal expansion coefficient, heat capacity, and entropy of liquids have been derived from the free volume model partition function suggested by Turnbull. The simple definition of the free volume is used, and it is assumed that the specific volume is directly related to the cube of the intermolecular separation by a proportionality factor which is found to be a function of temperature and pressure as well as specific volume. When values of the proportionality factor are calculated from experimental data for real liquids, it is found to be approximately constant over ranges of temperature and pressure which correspond to the dense liquid phase. This result provides a single-parameter method for calculating dense liquid thermodynamic properties and is consistent with the fact that the free volume model is designed to describe liquids near the solidification point.

Emulsion Liquid Membrane Removal of Arsenic and Strontium from Wastewater: AN Experimental and Theoretical Study.

NASA Astrophysics Data System (ADS)

Zhou, Ding-Wei

The emulsion liquid membrane (ELM) technique has been successfully applied on the removal of arsenic (As) from metallurgical wastewater and the removal of strontium (Sr) from radioactive wastewater. This study consisted of experimental work and mathematical modeling. Extraction of arsenic by an emulsion liquid membrane was firstly investigated. The liquid membrane used was composed of 2-ethylhexyl alcohol (2EHA) as the extractant, ECA4360J as the surfactant, and Exxsol D-80 solvent (or heptane) as the diluent. The sulfuric acid and sodium hydroxide solutions were used as the external and internal phases, respectively. The arsenic removal efficiency reached 92% within 15 minutes in one stage. Extraction and stripping chemistries were postulated and investigated. It was observed that extraction efficiency and rate increase with the increase of acidic strength and alkali strength in the external and internal phases, respectively. It was also observed that the removal selectivity of arsenic over copper is extremely high. Strontium-90 is one of the major radioactive metals appearing in nuclear wastewater. The emulsion liquid membrane process was investigated as a separation method by using the non-radioactive ^{87}Sr as its substitute. In our study, the membrane phase was composed of di-(2-ethylhexyl) phosphoric acid (D2EHPA) as the extractant, ECA4360J as the surfactant and Exxsol D-80 as the diluent. A sulfuric acid solution was used in the internal phase as the stripping agent. The pH range in the external phase was determined by the extraction isotherm. Under the most favorable operating condition, the strontium removal efficiency can reach 98% in two minutes. Mass transfer of the emulsion liquid membrane (ELM) system was modeled mathematically. Our model took into account the following: mass transfer of solute across the film between the external phase and the membrane phase, chemical equilibrium of the extraction reaction at the external phase-membrane interface, simultaneous diffusion of the solute-carrier complex inside the globule membrane phase and stripping of the complex at the membrane-internal phase interface, chemical equilibrium of the stripping reaction at the membrane-internal phase interface and leakage of the solute from the internal phase to the external phase. Resulting simultaneous partial differential equations were solved analytically by the Laplace transform method. Four dimensionless groups were found with special physical meanings to characterize the emulsion liquid membrane systems. It not only predicted the concentration of solute in the external phase versus time, but also gave the concentration profile inside the membrane globule and the interfacial concentration at the external-membrane phase interface at different time. The model predicted very well the experimental data obtained from the removal of arsenic and strontium by the emulsion liquid membranes.

Multiphase, multicomponent phase behavior prediction

NASA Astrophysics Data System (ADS)

Dadmohammadi, Younas

Accurate prediction of phase behavior of fluid mixtures in the chemical industry is essential for designing and operating a multitude of processes. Reliable generalized predictions of phase equilibrium properties, such as pressure, temperature, and phase compositions offer an attractive alternative to costly and time consuming experimental measurements. The main purpose of this work was to assess the efficacy of recently generalized activity coefficient models based on binary experimental data to (a) predict binary and ternary vapor-liquid equilibrium systems, and (b) characterize liquid-liquid equilibrium systems. These studies were completed using a diverse binary VLE database consisting of 916 binary and 86 ternary systems involving 140 compounds belonging to 31 chemical classes. Specifically the following tasks were undertaken: First, a comprehensive assessment of the two common approaches (gamma-phi (gamma-ϕ) and phi-phi (ϕ-ϕ)) used for determining the phase behavior of vapor-liquid equilibrium systems is presented. Both the representation and predictive capabilities of these two approaches were examined, as delineated form internal and external consistency tests of 916 binary systems. For the purpose, the universal quasi-chemical (UNIQUAC) model and the Peng-Robinson (PR) equation of state (EOS) were used in this assessment. Second, the efficacy of recently developed generalized UNIQUAC and the nonrandom two-liquid (NRTL) for predicting multicomponent VLE systems were investigated. Third, the abilities of recently modified NRTL model (mNRTL2 and mNRTL1) to characterize liquid-liquid equilibria (LLE) phase conditions and attributes, including phase stability, miscibility, and consolute point coordinates, were assessed. The results of this work indicate that the ϕ-ϕ approach represents the binary VLE systems considered within three times the error of the gamma-ϕ approach. A similar trend was observed for the for the generalized model predictions using quantitative structure-property parameter generalizations (QSPR). For ternary systems, where all three constituent binary systems were available, the NRTL-QSPR, UNIQUAC-QSPR, and UNIFAC-6 models produce comparable accuracy. For systems where at least one constituent binary is missing, the UNIFAC-6 model produces larger errors than the QSPR generalized models. In general, the LLE characterization results indicate the accuracy of the modified models in reproducing the findings of the original NRTL model.

Equation of State and Viscosity of Tantalum and Iron from First Principles

NASA Astrophysics Data System (ADS)

Miljacic, Ljubomir; Demers, Steven; van de Walle, Axel

2011-03-01

To understand and model at continuum level the high-energy-density dynamic response in transition metals like Tantalum and Iron, as it arises in hypervelocity impact experiments, an accurate prediction of the underlying thermodynamic and kinetic properties for a range of temperatures and pressures is of critical importance. The relevant time scale of atomic motion in a dense gas, liquid, and solid is accessible with ab-initio Molecular Dynamics (MD) simulations. We calculate EoS for Ta and Fe via Thermodynamical Integration in 2D (V,T) phase space throughout different single and two-component phases. To reduce the ab-initio demand in selected regions of the space, we fit available gas-liquid data to the Peng-Robinson model and treat the solid phase within the Boxed-quasi-harmonic approximation. In the fluid part of the 2D phase space, we calculate shear viscosity via Green-Kubo relations, as time integration of the stress autocorrelation function.

Lattice model theory of the equation of state covering the gas, liquid, and solid phases

NASA Technical Reports Server (NTRS)

Bonavito, N. L.; Tanaka, T.; Chan, E. M.; Horiguchi, T.; Foreman, J. C.

1975-01-01

The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

Application of the "Full Cavitation Model" to the fundamental study of cavitation in liquid metal processing

NASA Astrophysics Data System (ADS)

Lebon, G. S. B.; Pericleous, K.; Tzanakis, I.; Eskin, D.

2015-01-01

Ultrasonic cavitation treatment of melt significantly improves the downstream properties and quality of conventional and advanced metallic materials. However, the transfer of this technology has been hindered by difficulties in treating large volumes of liquid metal. To improve the understanding of cavitation processing efficiency, the Full Cavitation Model, which is derived from a reduced form of the Rayleigh-Plesset equation, is modified and applied to the two-phase problem of bubble propagation in liquid melt. Numerical simulations of the sound propagation are performed in the microsecond time scale to predict the maximum and minimum acoustic pressure amplitude fields in the domain. This field is applied to the source term of the bubble transport equation to predict the generation and destruction of cavitation bubbles in a time scale relevant to the fluid flow. The use of baffles to limit flow speed in a launder conduit is studied numerically, to determine the optimum configuration that maximizes the residence time of the liquid in high cavitation activity regions. With this configuration, it is then possible to convert the batch processing of liquid metal into a continuous process. The numerical simulations will be validated against water and aluminium alloy experiments, carried out at Brunel University.

A new equation of state for better liquid density prediction of natural gas systems

NASA Astrophysics Data System (ADS)

Nwankwo, Princess C.

Equations of state formulations, modifications and applications have remained active research areas since the success of van der Waal's equation in 1873. The need for better reservoir fluid modeling and characterization is of great importance to petroleum engineers who deal with thermodynamic related properties of petroleum fluids at every stage of the petroleum "life span" from its drilling, to production through the wellbore, to transportation, metering and storage. Equations of state methods are far less expensive (in terms of material cost and time) than laboratory or experimental forages and the results are interestingly not too far removed from the limits of acceptable accuracy. In most cases, the degree of accuracy obtained, by using various EOS's, though not appreciable, have been acceptable when considering the gain in time. The possibility of obtaining an equation of state which though simple in form and in use, could have the potential of further narrowing the present existing bias between experimentally determined and popular EOS estimated results spurred the interest that resulted in this study. This research study had as its chief objective, to develop a new equation of state that would more efficiently capture the thermodynamic properties of gas condensate fluids, especially the liquid phase density, which is the major weakness of other established and popular cubic equations of state. The set objective was satisfied by a new semi analytical cubic three parameter equation of state, derived by the modification of the attraction term contribution to pressure of the van der Waal EOS without compromising either structural simplicity or accuracy of estimating other vapor liquid equilibria properties. The application of new EOS to single and multi-component light hydrocarbon fluids recorded far lower error values than does the popular two parameter, Peng-Robinson's (PR) and three parameter Patel-Teja's (PT) equations of state. Furthermore, this research was able to extend the application of the generalized cubic equation of Coats (1985) to three parameter cubic equations of state, a feat, not yet recorded by any author in literature.

Sensitivity of a Wave Structure to Initial Conditions

NASA Technical Reports Server (NTRS)

Duval, Walter M. B.; Duval, Walter M. B. (Technical Monitor)

2000-01-01

Microgravity experiments aimed at quantifying effects of gentler via controlled sinusoidal forcing transmitted on the interface between two miscible liquids have shown the evolution of a quasi -stationary four-mode wave structure oriented vertically. The sensitivity of the wave structure to phase angle variation is investigated computationally. We show that a slight variation of the phase angle is sufficient to cause a bifurcation to a two-mode structure. The dependence of phase angle on wave structure is attributed to sensitivity on initial conditions due to the strong nonlinearity of the coupled field equations for the parametric space of interest.

Multiphase aluminum equations of state via density functional theory

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

Sjostrom, Travis; Crockett, Scott; Rudin, Sven

2016-10-03

We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. Our results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We also provide extensive comparison with experiment, and based on this we also provide amore » slightly modified equation of state for the aluminum 6061 alloy.« less

Gapless bosonic excitation without symmetry breaking: An algebraic spin liquid with soft gravitons

NASA Astrophysics Data System (ADS)

Xu, Cenke

2006-12-01

A quantum ground state of matter is realized in a bosonic model on a three-dimensional fcc lattice with emergent low energy excitations. The phase obtained is a stable gapless boson liquid phase, with algebraic boson density correlations. The stability of this phase is protected against the instanton effect and superfluidity by self-duality and large gauge symmetries on both sides of the duality. The gapless collective excitations of this phase closely resemble the graviton, although they have a soft ω˜k2 dispersion relation. There are three branches of gapless excitations in this phase, one of which is gapless scalar trace mode, the other two have the same polarization and gauge symmetries as the gravitons. The dynamics of this phase is described by a set of Maxwell’s equations. The defects carrying gauge charges can drive the system into the superfluid order when the defects are condensed; also the topological defects are coupled to the dual gauge field in the same manner as the charge defects couple to the original gauge field, after the condensation of the topological defects, the system is driven into the Mott insulator phase. In the two-dimensional case, the gapless soft graviton as well as the algebraic liquid phase are destroyed by the vertex operators in the dual theory, and the stripe order is most likely to take place close to the two-dimensional quantum critical point at which the vertex operators are tuned to zero.

Volume-Of-Fluid Simulation for Predicting Two-Phase Cooling in a Microchannel

NASA Astrophysics Data System (ADS)

Gorle, Catherine; Parida, Pritish; Houshmand, Farzad; Asheghi, Mehdi; Goodson, Kenneth

2014-11-01

Two-phase flow in microfluidic geometries has applications of increasing interest for next generation electronic and optoelectronic systems, telecommunications devices, and vehicle electronics. While there has been progress on comprehensive simulation of two-phase flows in compact geometries, validation of the results in different flow regimes should be considered to determine the predictive capabilities. In the present study we use the volume-of-fluid method to model the flow through a single micro channel with cross section 100 × 100 μm and length 10 mm. The channel inlet mass flux and the heat flux at the lower wall result in a subcooled boiling regime in the first 2.5 mm of the channel and a saturated flow regime further downstream. A conservation equation for the vapor volume fraction, and a single set of momentum and energy equations with volume-averaged fluid properties are solved. A reduced-physics phase change model represents the evaporation of the liquid and the corresponding heat loss, and the surface tension is accounted for by a source term in the momentum equation. The phase change model used requires the definition of a time relaxation parameter, which can significantly affect the solution since it determines the rate of evaporation. The results are compared to experimental data available from literature, focusing on the capability of the reduced-physics phase change model to predict the correct flow pattern, temperature profile and pressure drop.

Far-from-equilibrium magnetic granular layers: dynamic patterns, magnetic order and self-assembled swimmers

NASA Astrophysics Data System (ADS)

Snezhko, Alexey

2010-03-01

Ensembles of interacting particles subject to an external periodic forcing often develop nontrivial collective behavior and self-assembled dynamic patterns. We study emergent phenomena in magnetic granular ensembles suspended at a liquid-air and liquid-liquid interfaces and subjected to a transversal alternating magnetic field. Experiments reveal a new type of nontrivially ordered dynamic self-assembled structures (in particular, ``magnetic snakes'', ``asters'', ``clams'') emerging in such systems in a certain range of excitation parameters. These non-equilibrium dynamic structures emerge as a result of the competition between magnetic and hydrodynamic forces and have complex magnetic ordering. Transition between different self-assembled phases with parameters of external driving magnetic field is observed. I will show that above some frequency threshold magnetic snakes spontaneously break the symmetry of the self-induced surface flows (symmetry breaking instability) and turn into swimmers. Self-induced surface flows symmetry can be also broken in a controlled fashion by introduction of a large bead to a magnetic snake (bead-snake hybrid), that transforms it into a robust self-locomoting entity. Some features of the self-localized structures can be understood in the framework of an amplitude equation for parametric waves coupled to the conservation law equation describing the evolution of the magnetic particle density and the Navier-Stokes equation for hydrodynamic flows.

On the roles of solid wall in the thermal analysis of micro heat pipes

NASA Astrophysics Data System (ADS)

Hung, Yew Mun

Micro heat pipe is a small-scale passive heat transfer device of very high thermal conductance that uses phase change and circulation of its working fluid to transfer thermal energy. Different from conventional heat pipe, a micro heat pipe does not contain any wick structure. In this thesis, a one-dimensional, steady-state mathematical model of a single triangular micro heat pipe is developed, with the main purpose of establishing a series of analytical studies on the roles of the solid wall of micro heat pipes in conjunction with the characterization of the thermal performance under the effects of various design and operational parameters. The energy equation of the solid wall is solved analytically to obtain the temperature distribution. The liquid phase is coupled with the solid wall through the continuity of heat flux at their interface, and the continuity, momentum and energy equations of the liquid and vapour phases, together with the Young-Laplace equation for capillary pressure, are solve numerically to yield the heat and fluid flow characteristics of the micro heat pipe. By coupling this mathematical model with the phase-change interfacial resistance model, the relationships for the axial temperature distributions of the liquid and vapour phases throughout the longitudinal direction of a micro heat pipe are also formulated. Four major aspects associated with the operational performance of micro heat pipes are discussed. Firstly, the investigation of the effects of axial conduction in the solid wall reveals that the presence of the solid wall induces change in the phase-change heat transport of the working fluid besides facilitating axial heat conduction in the solid wall. The analysis also highlights the effects of the thickness and thermal conductivity of the solid wall on the axial temperature distribution of solid wall, in the wake of the effects of the axial heat conduction induced on the phase-change heat transport of the working fluid. Secondly, analysis on thermal performance and physical phenomena of an overloaded micro heat pipes incorporating the effects of axial conduction in the solid wall is carried out. The thermal effects of the solid material are investigated and it is observed that the behaviour of the solid wall temperature distribution varies drastically as the applied heat load exceeds the heat transport capacity. The abrupt change in the temperature profile of an overloaded micro heat pipe is of considerable practical significance in which the occurrence of dryout can be identified by physically measuring the solid wall temperatures along the axial direction. Thirdly, by taking into account the axial conduction in the solid wall, the effect of gravity on the thermal performance of an inclined micro heat pipe is explored. Attributed to the occurrence of dryout, an abrupt temperature rise is observed at the evaporator end when the micro heat pipe is negatively inclined. Therefore, the orientation of a micro heat pipe can be determined by physically measuring the solid wall temperature. Lastly, by coupling the heat transfer model of phase-change phenomena at the liquid-vapour interface, the model with axial conduction in the solid wall of the micro heat pipe is extended to predict the axial liquid and vapour temperature distributions of the working fluid, which is useful for the verification of certain assumptions made in the derivation of the mathematical model besides for analyzing the heat transfer characteristics of the evaporation process.

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

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

Dahms, Rainer N.

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized whichmore » determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. As a result, the significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

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

Dahms, Rainer N., E-mail: Rndahms@sandia.gov

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized whichmore » determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

DOE PAGES

Dahms, Rainer N.

2016-04-26

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized whichmore » determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. As a result, the significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

Molecular dynamics equation of state for nonpolar geochemical fluids

NASA Astrophysics Data System (ADS)

Duan, Zhenhao; Møller, Nancy; Wears, John H.

1995-04-01

Remarkable agreement between molecular dynamics simulations and experimental measurements has been obtained for methane for a large range of intensive variables, including those corresponding to liquid/vapor coexistence. Using a simple Lennard-Jones potential the simulations not only predict the PVT properties up to 2000°C and 20,000 bar with errors less than 1.5%, but also reproduce phase equilibria well below 0°C with accuracy close to experiment. This two-parameter molecular dynamics equation of state (SOS) is accurate for a much larger range of temperatures and pressures than our previously published EOS with a total fifteen parameters or that of Angus et al. (1978) with thirty-three parameters. By simple scaling, it is possible to predict PVT and phase equilibria of other nonpolar and weakly polar species.

The pH-controlled synthesis of a gold nanoparticle/polymer matrix via electrodeposition at a liquid liquid interface

NASA Astrophysics Data System (ADS)

Lepková, K.; Clohessy, J.; Cunnane, V. J.

2007-09-01

A controlled synthesis of metal nanoparticles co-deposited in a polymer matrix at various pH conditions has been investigated at the interface between two immiscible phases. The pH value of the aqueous phase is modified, resulting in various types of reaction between the gold compound and the monomer. The types of electrochemical processes and their kinetic parameters are determined using both the method of Nicholson and a method based on the Butler-Volmer equation. Cyclic voltammetry is the experimental method used. A material analysis via transmission electron microscopy and particle size distribution calculations confirm that nanoparticles of different sizes can be synthesized by modification of the system pH. The stability of the generated nanocomposite is also discussed.

Yield of H2O2 in Gas-Liquid Phase with Pulsed DBD

NASA Astrophysics Data System (ADS)

Jiang, Song; Wen, Yiyong; Liu, Kefu

2014-01-01

Electric discharge in water can generate a large number of oxidants such as ozone, hydrogen peroxide and hydroxyl radicals. In this paper, a non-thermal plasma processing system was established by means of pulsed dielectric barrier discharge in gas-liquid phase. The electrodes of discharge reactor were staggered. The yield of H2O2 was enhanced after discharge. The effects of discharge time, discharge voltage, frequency, initial pH value, and feed gas were investigated. The concentration of hydrogen peroxide and ozone was measured after discharge. The experimental results were fully analyzed. The chemical reaction equations in water were given as much as possible. At last, the water containing Rhodamine B was tested in this system. The degradation rate came to 94.22% in 30 min.

Forced convection flow boiling and two-phase flow phenomena in a microchannel

NASA Astrophysics Data System (ADS)

Na, Yun Whan

2008-07-01

The present study was performed to numerically analyze the evaporation phenomena through the liquid-vapor interface and to investigate bubble dynamics and heat transfer behavior during forced convective flow boiling in a microchannel. Flow instabilities of two-phase flow boiling in a microchannel were studied as well. The main objective of this research is to investigate the fundamental mechanisms of two-phase flow boiling in a microchannel and provide predictive tools to design thermal management systems, for example, microchannel heat sinks. The numerical results obtained from this study were qualitatively and quantitatively compared with experimental results in the open literature. Physical and mathematical models, accounting for evaporating phenomena through the liquid-vapor interface in a microchannel at constant heat flux and constant wall temperature, have been developed, respectively. The heat transfer mechanism is affected by the dominant heat conduction through the thin liquid film and vaporization at the liquid-vapor interface. The thickness of the liquid film and the pressure of the liquid and vapor phases were simultaneously solved by the governing differential equations. The developed semi-analytical evaporation model that takes into account of the interfacial phenomena and surface tension effects was used to obtain solutions numerically using the fourth-order Runge-Kutta method. The effects of heat flux 19 and wall temperature on the liquid film were evaluated. The obtained pressure drops in a microchannel were qualitatively consistent with the experimental results of Qu and Mudawar (2004). Forced convective flow boiling in a single microchannel with different channel heights was studied through a numerical simulation to investigate bubble dynamics, flow patterns, and heat transfer. The momentum and energy equations were solved using the finite volume method while the liquid-vapor interface of a bubble is captured using the VOF (Volume of Fluid) technique. The effects of different constant heat fluxes and different channel heights on the boiling mechanisms were investigated. The effects of liquid velocity on the bubble departure diameter were analyzed. The obtained results showed that the wall superheats at the position of nucleate boiling are relatively independent of the mass flow rates at the same channel height. The obtained results, however, showed that the heat flux at the onset of nucleate boiling strongly depends on the channel height. With a decrease of the channel height and an increase of the liquid velocity at the channel inlet, the departure diameter of a bubble was smaller. The periodic flow patterns, such as the bubbly flow, elongated slug flow, and churn flow were observed in the microchannel. Flow instabilities of two-phase flow boiling in a trapezoidal microchannel using a three-dimensional model were investigated. Fluctuation behaviors of flow boiling parameters such as wall temperature and inlet pressure caused by periodic flow patterns were studied at different heat fluxes and mass fluxes. The numerical results showed large amplitude and short period oscillations for wall temperature and inlet pressure fluctuations. Stable and unstable flow boiling regime with short period oscillations were investigated. Those flow boiling regimes were not listed in stable and unstable boiling regime map proposed by Wang et al. (2007).

Liquid Crystal Phase Behaviour of Attractive Disc-Like Particles

PubMed Central

Wu, Liang; Jackson, George; Müller, Erich A.

2013-01-01

We employ a generalized van der Waals-Onsager perturbation theory to construct a free energy functional capable of describing the thermodynamic properties and orientational order of the isotropic and nematic phases of attractive disc particles. The model mesogen is a hard (purely repulsive) cylindrical disc particle decorated with an anisotropic square-well attractive potential placed at the centre of mass. Even for isotropic attractive interactions, the resulting overall inter-particle potential is anisotropic, due to the orientation-dependent excluded volume of the underlying hard core. An algebraic equation of state for attractive disc particles is developed by adopting the Onsager trial function to characterize the orientational order in the nematic phase. The theory is then used to represent the fluid-phase behaviour (vapour-liquid, isotropic-nematic, and nematic-nematic) of the oblate attractive particles for varying values of the molecular aspect ratio and parameters of the attractive potential. When compared to the phase diagram of their athermal analogues, it is seen that the addition of an attractive interaction facilitates the formation of orientationally-ordered phases. Most interestingly, for certain aspect ratios, a coexistence between two anisotropic nematic phases is exhibited by the attractive disc-like fluids. PMID:23965962

Liquid crystal phase behaviour of attractive disc-like particles.

PubMed

Wu, Liang; Jackson, George; Müller, Erich A

2013-08-08

We employ a generalized van der Waals-Onsager perturbation theory to construct a free energy functional capable of describing the thermodynamic properties and orientational order of the isotropic and nematic phases of attractive disc particles. The model mesogen is a hard (purely repulsive) cylindrical disc particle decorated with an anisotropic square-well attractive potential placed at the centre of mass. Even for isotropic attractive interactions, the resulting overall inter-particle potential is anisotropic, due to the orientation-dependent excluded volume of the underlying hard core. An algebraic equation of state for attractive disc particles is developed by adopting the Onsager trial function to characterize the orientational order in the nematic phase. The theory is then used to represent the fluid-phase behaviour (vapour-liquid, isotropic-nematic, and nematic-nematic) of the oblate attractive particles for varying values of the molecular aspect ratio and parameters of the attractive potential. When compared to the phase diagram of their athermal analogues, it is seen that the addition of an attractive interaction facilitates the formation of orientationally-ordered phases. Most interestingly, for certain aspect ratios, a coexistence between two anisotropic nematic phases is exhibited by the attractive disc-like fluids.

A computational study of diffusion in a glass-forming metallic liquid

DOE PAGES

Wang, T.; Zhang, F.; Yang, L.; ...

2015-06-09

In this study, liquid phase diffusion plays a critical role in phase transformations (e.g. glass transformation and devitrification) observed in marginal glass forming systems such as Al-Sm. Controlling transformation pathways in such cases requires a comprehensive description of diffusivity, including the associated composition and temperature dependencies. In our computational study, we examine atomic diffusion in Al-Sm liquids using ab initio molecular dynamics (AIMD) and determine the diffusivities of Al and Sm for selected alloy compositions. Non-Arrhenius diffusion behavior is observed in the undercooled liquids with an enhanced local structural ordering. Through assessment of our AIMD result, we construct a generalmore » formulation for Al-Sm liquid, involving a diffusion mobility database that includes composition and temperature dependence. A Volmer-Fulcher-Tammann (VFT) equation is adopted for describing the non-Arrhenius behavior observed in the undercooled liquid. Furthermore, the composition dependence of diffusivity is found quite strong, even for the Al-rich region contrary to the sole previous report on this binary system. The model is used in combination with the available thermodynamic database to predict specific diffusivities and compares well with reported experimental data for 0.6 at.% and 5.6 at.% Sm in Al-Sm alloys.« less

Capillary rise between planar surfaces

NASA Astrophysics Data System (ADS)

Bullard, Jeffrey W.; Garboczi, Edward J.

2009-01-01

Minimization of free energy is used to calculate the equilibrium vertical rise and meniscus shape of a liquid column between two closely spaced, parallel planar surfaces that are inert and immobile. States of minimum free energy are found using standard variational principles, which lead not only to an Euler-Lagrange differential equation for the meniscus shape and elevation, but also to the boundary conditions at the three-phase junction where the liquid meniscus intersects the solid walls. The analysis shows that the classical Young-Dupré equation for the thermodynamic contact angle is valid at the three-phase junction, as already shown for sessile drops with or without the influence of a gravitational field. Integration of the Euler-Lagrange equation shows that a generalized Laplace-Young (LY) equation first proposed by O’Brien, Craig, and Peyton [J. Colloid Interface Sci. 26, 500 (1968)] gives an exact prediction of the mean elevation of the meniscus at any wall separation, whereas the classical LY equation for the elevation of the midpoint of the meniscus is accurate only when the separation approaches zero or infinity. When both walls are identical, the meniscus is symmetric about the midpoint, and the midpoint elevation is a more traditional and convenient measure of capillary rise than the mean elevation. Therefore, for this symmetric system a different equation is fitted to numerical predictions of the midpoint elevation and is shown to give excellent agreement for contact angles between 15° and 160° and wall separations up to 30mm . When the walls have dissimilar surface properties, the meniscus generally assumes an asymmetric shape, and significant elevation of the liquid column can occur even when one of the walls has a contact angle significantly greater than 90°. The height of the capillary rise depends on the spacing between the walls and also on the difference in contact angles at the two surfaces. When the contact angle at one wall is greater than 90° but the contact angle at the other wall is less than 90°, the meniscus can have an inflection point separating a region of positive curvature from a region of negative curvature, the inflection point being pinned at zero height. However, this condition arises only when the spacing between the walls exceeds a threshold value that depends on the difference in contact angles.

Kinetics of acetate, propionate and butyrate removal in the treatment of a semi-synthetic landfill leachate on anaerobic filter.

PubMed

Gourdon, R; Comel, C; Vermande, P; Véron, J

1989-04-05

The kinetics of acetate, propionate, and butyrate removal was studied in conditions of leachate treatment in a plug flow anaerobic fixed-film reactor made of a sequence of seven perfectly mixed compartments. An original experimental procedure was followed under sequential feeding conditions so as to maintain the Bacteriol biomass in a quasi-steady state all along the study. With an appropriate computer program based on the least squares method, the apparent kinetic parameters of VFA removal were calculated within concentration ranges below the levels of salt inhibition. The models proposed are based on simple theoretical considerations. For acetate and n-butyrate removal, the best fits were given by the Michaelis-Menten equation with respectively: V(m) (spec) = 0.49 +/- 0.06 g CH(3) COOH g(-1) biomass h(-1)and 0.18 +/- 0.02 g n-CH(3)CH(2)CH(2)COOH g(-1) biomass h(-1) and: K(s) = 21.2 +/- 0.9 g CH(3)COOH L(-1) liquid phase and 8.2 +/- 0.9 g n-CH(3)CH(2)CH(2)COOH L(-1) liquid phase, Iso-butyrate was produced during n-butyrate catabolism and the apparent removal rate of (n + iso)-butyrate considered as a whole was also described by the Michaelis-Menten equation with V(m) (spec) = 0.14 +/- 0.02 g(n + iso)-butyrate g(-1) biomass h(-1) and K(s) = 9.0 +/- 1.2 g (n + iso) butyrate L(-1) liquid phase. On the other hand in the case of propionate, the best fit was obtained with a first-order equation with K(spec) = (0.88 +/- 0.05) 10(-2) L liquid phase g(-1) biomass h(-1). These constants were subsequently used to predict the removal of mixtures of the three major VFAs under study, at various feed concentrations. Three sets of concentrations were tested, and the experimental data were compared to the simulations. This study, together with other experimental observations previously reported, tends to show that under sequential feeding conditions the classical assumption of butyrate beta-oxidation should be rejected. Butyrate seems to be anaerobically decarboxylated, but propionate thus formed inside the biofilm is degraded as soon as its formation proceeds. It was therefore considered that butyrate degradation produces, through propionate intermediate, 1 mole acetate per mole butyrate removed. When propionate or butyrate concentrations were high, the same phenomenon was noted, to a much lower extent, for the degradation of acetate formed inside the biofilm.

Counter-current chromatography: simple process and confusing terminology.

PubMed

Conway, Walter D

2011-09-09

The origin of counter-current chromatography is briefly stated, followed by a description of the mechanism of elution of solutes, which illustrates the elegance and simplicity of the technique. The CCC retention equation can be mentally derived from three facts; that a substance with a distribution coefficient of 0 elutes at the mobile phase solvent front (one mobile phase volume); and one with a distribution coefficient of 1 elutes at the column volume of mobile phase; and solutes with higher distribution coefficients elute at additional multiples of the stationary phase volume. The pattern corresponds to the classical solute retention equation for chromatography, V(R)=V(M)+K(C)V(S), K(C) not being limited to integer values. This allows the entire pattern of solute retention to be visualized on the chromatogram. The high volume fraction of stationary phase in CCC greatly enhances resolution. A survey of the names, symbols and definitions of several widely used chromatography and liquid-liquid distribution parameters in the IUPAC Gold Book and in a recent summary in LC-GC by Majors and Carr revealed numerous conflicts in both names and definitions. These will retard accurate dissemination of CCC research unless the discordance is resolved. It is proposed that the chromatography retention parameter, K(C), be called the distribution coefficient and that a new biphasic distribution parameter, K(Δ(A)), be defined for CCC and be called the species partition ratio. The definition of V(M) should be clarified. V(H) is suggested to represent the holdup volume and V(X) is suggested for the extra-column volume. H(V) and H(L) are suggested to represent the volume and length of a theoretical plate in CCC. Definitions of the phase ratio, β, conflict and should be clarified. Copyright © 2011 Elsevier B.V. All rights reserved.

Modified Peng-Robinson Equation of State for Pure and Mixture Refrigerants with R-32,R-125 and R-134a

NASA Astrophysics Data System (ADS)

Ll, Jin; Sato, Haruki; Watanabe, Koichi

On the basis of critically-evaluated thermodynamic property data among those recently published, a new Peng-Robinson equation of state for the HFC refrigerants,R-32,R-125 and R-134a,has be end eveloped so as to represent the VLE properties in the vapor-liquid coexisting phase at temperatures 223K-323K. In accord with a challenge to correlate the binary and/or ternary interatction parameters as functions of temperature, we have also applied the present modified Peng-Robinson equation of state to the promising alternative HFC refrigerant mixtures, i.e., R-32/125,R-32/134a and R-32/125/134a systems. The developed equation of state improves significantly its effectiveness for practical engineering property calculations at refrigerantion and air-conditioning industries in comparison with conventional Peng-Robinson equation.

A new variant of a scaling hypothesis and a fundamental equation of state based on it

NASA Astrophysics Data System (ADS)

Kudryavtseva, I. V.; Rykov, V. A.; Rykov, S. V.; Ustyuzhanin, E. E.

2018-01-01

This paper deals with a fundamental equation of state (FEOS) for substances. We have suggested a new method. It allows constructing FEOS that is based on the scaling theory of critical phenomena and describes thermodynamic properties related to liquid and gas phases of a substance in a wide range of the pressures and temperatures. In the framework of the methodological approach, we have provided: (i) a transition of FEOS in a virial equation of state in the low density region; (ii) a transition of FEOS in a Widom equation of state in the critical region. The method has been tested on the example of FEOS of R218. The area of applicability of FEOS is 0 < ρ/ρ c < 3.2 in the density and 133 < T < 440 K in the temperature. We have compared FEOS with some equations of state and discussed the results.

A new lumped-parameter approach to simulating flow processes in unsaturated dual-porosity media

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

Zimmerman, R.W.; Hadgu, T.; Bodvarsson, G.S.

We have developed a new lumped-parameter dual-porosity approach to simulating unsaturated flow processes in fractured rocks. Fluid flow between the fracture network and the matrix blocks is described by a nonlinear equation that relates the imbibition rate to the local difference in liquid-phase pressure between the fractures and the matrix blocks. This equation is a generalization of the Warren-Root equation, but unlike the Warren-Root equation, is accurate in both the early and late time regimes. The fracture/matrix interflow equation has been incorporated into a computational module, compatible with the TOUGH simulator, to serve as a source/sink term for fracture elements.more » The new approach achieves accuracy comparable to simulations in which the matrix blocks are discretized, but typically requires an order of magnitude less computational time.« less

Equation of State Measurements of Deuterium up to 2 Mbar

NASA Astrophysics Data System (ADS)

Collins, G. W.

1997-04-01

While the hydrogen Equation of State at high density and temperature is integral to many astrophysical and planetary models, few experimental techniques can access the strongly-coupled region where molecular dissociation or electronic excitation occur. High power lasers can access much of this unexplored phase space. We(This work was done in collaboration with L. B. Da Silva, P. Celliers, K. S. Budil, R. Cauble, N. C. Holmes, T. W. Barbee Jr, B. A. Hammel, J. D. Kilkenny, R. J. Wallace, M. Ross, A. Ng and G. Chiu.) present the pressure (from 0.25 to 2.1 Mbar) and density on the first Hugoniot, derived from shock speed, particle speed, and compression measurements of liquid deuterium. Shock waves were produced with the Nova laser. The data show a significant increase in compressibility near 1 Mbar compared to existing widely-used equation of state models. The data are consistent with a thermal molecular dissociation of the diatomic fluid into a monatomic phase.

Dynamic density functional theory with hydrodynamic interactions: theoretical development and application in the study of phase separation in gas-liquid systems.

PubMed

Kikkinides, E S; Monson, P A

2015-03-07

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.

Dynamic density functional theory with hydrodynamic interactions: Theoretical development and application in the study of phase separation in gas-liquid systems

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

Kikkinides, E. S.; Monson, P. A.

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van dermore » Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.« less

Hot and cold water as a supercritical solvent

NASA Astrophysics Data System (ADS)

Fuentevilla, Daphne Anne

This dissertation addresses the anomalous properties of water at high temperatures near the vapor-liquid critical point and at low temperatures in the supercooled liquid region. The first part of the dissertation is concerned with the concentration dependence of the critical temperature, density, and pressure of an aqueous sodium chloride solution. Because of the practical importance of an accurate knowledge of critical parameters for industrial, geochemical, and biological applications, an empirical equation for the critical locus of aqueous sodium chloride solutions was adopted in 1999 by the International Association for the Properties of Water and Steam (IAPWS) as a guideline. However, since this original Guideline on the Critical Locus of Aqueous Solutions of Sodium Chloride was developed, two new theoretical developments occurred, motivating the first part of this dissertation. Here, I present a theory-based formulation for the critical parameters of aqueous sodium chloride solutions as a proposed replacement for the empirical formulation currently in use. This formulation has been published in the International Journal of Thermophysics and recommended by the Executive Committee of IAPWS for adoption as a Revised Guideline on the Critical Locus of Aqueous Solutions of Sodium Chloride. The second part of the dissertation addresses a new concept, considering cold water as a supercritical solvent. Based on the idea of a second, liquid-liquid, critical point in supercooled water, we explore the possibility of supercooled water as a novel supercooled solvent through the thermodynamics of critical phenomena. In 2006, I published a Physical Review letter presenting a parametric scaled equation of state for supercooled-water. Further developments based on this work led to a phenomenological mean-field "two-state" model, clarifying the nature of the phase separation in a polyamorphic single-component liquid. In this dissertation, I modify this two-state model to incorporate solutes. Critical lines emanating from the pure-water critical point show how even small additions of solute may significantly affect the thermodynamic properties and phase behavior of supercooled aqueous solutions. Some solutes, such as glycerol, can prevent spontaneous crystallization, thus making liquid-liquid separation in supercooled water experimentally accessible. This work will help in resolving the question on liquid polyamorphism in supercooled water.

A New Unsteady Model for Dense Cloud Cavitation in Cryogenic Fluids

NASA Technical Reports Server (NTRS)

Hosangadi, Ashvin; Ahuja, Vineet

2005-01-01

Contents include the following: Background on thermal effects in cavitation. Physical properties of hydrogen. Multi-phase cavitation with thermal effect. Solution procedure. Cavitation model overview. Cavitation source terms. New cavitation model. Source term for bubble growth. One equation les model. Unsteady ogive simulations: liquid nitrogen. Unsteady incompressible flow in a pipe. Time averaged cavity length for NACA15 flowfield.

Magnetohydrodynamic Modeling and Experimental Validation of Convection Inside Electromagnetically Levitated Co-Cu Droplets

NASA Astrophysics Data System (ADS)

Lee, Jonghyun; Matson, Douglas M.; Binder, Sven; Kolbe, Matthias; Herlach, Dieter; Hyers, Robert W.

2014-06-01

A magnetohydrodynamic model of internal convection of a molten Co-Cu droplet processed by the ground-based electromagnetic levitation (EML) was developed. For the calculation of the electromagnetic field generated by the copper coils, the simplified Maxwell's equations were solved. The calculated Lorentz force per volume was used as a momentum source in the Navier-Stokes equations, which were solved by using a commercial computational fluid dynamics package. The RNG k- ɛ model was adopted for the prediction of turbulent flow. For the validation of the developed model, a Co16Cu84 sample was tested using the EML facility in the German Aerospace Center, Cologne, Germany. The sample was subjected to a full melt cycle, during which the surface of the sample was captured by a high-speed camera. With a sufficient undercooling, the liquid phase separation occurred and the Co-rich liquid phase particles could be observed as they were floating on the surface along streamlines. The convection velocity was estimated by the combination of the displacement of the Co-rich particles and the temporal resolution of the high-speed camera. Both the numerical and experimental results showed an excellent agreement in the convection velocity on the surface.

Critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point using the combination of the Tompa model and the van der Waals equation.

PubMed

Gençaslan, Mustafa; Keskin, Mustafa

2012-02-14

We combine the modified Tompa model with the van der Waals equation to study critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point. The van Laar point is coined by Meijer and it is the only point at which the mathematical double point curve is stable. It is the intersection of the tricritical point and the double critical end point. We calculate the critical lines as a function of χ(1) and χ(2), the density of type I molecules and the density of type II molecules for various values of the system parameters; hence the global phase diagrams are presented and discussed in the density-density plane. We also investigate the connectivity of critical lines at the van Laar point and its vicinity and discuss these connections according to the Scott and van Konynenburg classifications. It is also found that the critical lines and phase behavior are extremely sensitive to small modifications in the system parameters. © 2012 American Institute of Physics

Numerical investigation of the pseudopotential lattice Boltzmann modeling of liquid-vapor for multi-phase flows

NASA Astrophysics Data System (ADS)

Nemati, Maedeh; Shateri Najaf Abady, Ali Reza; Toghraie, Davood; Karimipour, Arash

2018-01-01

The incorporation of different equations of state into single-component multiphase lattice Boltzmann model is considered in this paper. The original pseudopotential model is first detailed, and several cubic equations of state, the Redlich-Kwong, Redlich-Kwong-Soave, and Peng-Robinson are then incorporated into the lattice Boltzmann model. A comparison of the numerical simulation achievements on the basis of density ratios and spurious currents is used for presentation of the details of phase separation in these non-ideal single-component systems. The paper demonstrates that the scheme for the inter-particle interaction force term as well as the force term incorporation method matters to achieve more accurate and stable results. The velocity shifting method is demonstrated as the force term incorporation method, among many, with accuracy and stability results. Kupershtokh scheme also makes it possible to achieve large density ratio (up to 104) and to reproduce the coexistence curve with high accuracy. Significant reduction of the spurious currents at vapor-liquid interface is another observation. High-density ratio and spurious current reduction resulted from the Redlich-Kwong-Soave and Peng-Robinson EOSs, in higher accordance with the Maxwell construction results.

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.

Numerical Modeling of Inclusion Behavior in Liquid Metal Processing

NASA Astrophysics Data System (ADS)

Bellot, Jean-Pierre; Descotes, Vincent; Jardy, Alain

2013-09-01

Thermomechanical performance of metallic alloys is directly related to the metal cleanliness that has always been a challenge for metallurgists. During liquid metal processing, particles can grow or decrease in size either by mass transfer with the liquid phase or by agglomeration/fragmentation mechanisms. As a function of numerical density of inclusions and of the hydrodynamics of the reactor, different numerical modeling approaches are proposed; in the case of an isolated particle, the Lagrangian technique coupled with a dissolution model is applied, whereas in the opposite case of large inclusion phase concentration, the population balance equation must be solved. Three examples of numerical modeling studies achieved at Institut Jean Lamour are discussed. They illustrate the application of the Lagrangian technique (for isolated exogenous inclusion in titanium bath) and the Eulerian technique without or with the aggregation process: for precipitation and growing of inclusions at the solidification front of a Maraging steel, and for endogenous inclusions in the molten steel bath of a gas-stirred ladle, respectively.

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

Chen, Jing-Yuan, E-mail: chjy@uchicago.edu; Stanford Institute for Theoretical Physics, Stanford University, CA 94305; Son, Dam Thanh, E-mail: dtson@uchicago.edu

We develop an extension of the Landau Fermi liquid theory to systems of interacting fermions with non-trivial Berry curvature. We propose a kinetic equation and a constitutive relation for the electromagnetic current that together encode the linear response of such systems to external electromagnetic perturbations, to leading and next-to-leading orders in the expansion over the frequency and wave number of the perturbations. We analyze the Feynman diagrams in a large class of interacting quantum field theories and show that, after summing up all orders in perturbation theory, the current–current correlator exactly matches with the result obtained from the kinetic theory.more » - Highlights: • We extend Landau’s kinetic theory of Fermi liquid to incorporate Berry phase. • Berry phase effects in Fermi liquid take exactly the same form as in Fermi gas. • There is a new “emergent electric dipole” contribution to the anomalous Hall effect. • Our kinetic theory is matched to field theory to all orders in Feynman diagrams.« less

Estimating the Gibbs energy of hydration from molecular dynamics trajectories obtained by integral equations of the theory of liquids in the RISM approximation

NASA Astrophysics Data System (ADS)

Tikhonov, D. A.; Sobolev, E. V.

2011-04-01

A method of integral equations of the theory of liquids in the reference interaction site model (RISM) approximation is used to estimate the Gibbs energy averaged over equilibrium trajectories computed by molecular mechanics. Peptide oxytocin is selected as the object of interest. The Gibbs energy is calculated using all chemical potential formulas introduced in the RISM approach for the excess chemical potential of solvation and is compared with estimates by the generalized Born model. Some formulas are shown to give the wrong sign of Gibbs energy changes when peptide passes from the gas phase into water environment; the other formulas give overestimated Gibbs energy changes with the right sign. Note that allowance for the repulsive correction in the approximate analytical expressions for the Gibbs energy derived by thermodynamic perturbation theory is not a remedy.

JAGUAR Procedures for Detonation Behavior of Silicon Containing Explosives

NASA Astrophysics Data System (ADS)

Stiel, Leonard; Baker, Ernest; Capellos, Christos; Poulos, William; Pincay, Jack

2007-06-01

Improved relationships for the thermodynamic properties of solid and liquid silicon and silicon oxide for use with JAGUAR thermo-chemical equation of state routines were developed in this study. Analyses of experimental melting temperature curves for silicon and silicon oxide indicated complex phase behavior and that improved coefficients were required for solid and liquid thermodynamic properties. Advanced optimization routines were utilized in conjunction with the experimental melting point data to establish volumetric coefficients for these substances. The new property libraries resulted in agreement with available experimental values, including Hugoniot data at elevated pressures. Detonation properties were calculated with JAGUAR using the revised property libraries for silicon containing explosives. Constants of the JWLB equation of state were established for varying extent of silicon reaction. Supporting thermal heat transfer analyses were conducted for varying silicon particle sizes to establish characteristic times for melting and silicon reaction.

DEVELOPMENT AND VALIDATION OF A MULTIFIELD MODEL OF CHURN-TURBULENT GAS/LIQUID FLOWS

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

Elena A. Tselishcheva; Steven P. Antal; Michael Z. Podowski

The accuracy of numerical predictions for gas/liquid two-phase flows using Computational Multiphase Fluid Dynamics (CMFD) methods strongly depends on the formulation of models governing the interaction between the continuous liquid field and bubbles of different sizes. The purpose of this paper is to develop, test and validate a multifield model of adiabatic gas/liquid flows at intermediate gas concentrations (e.g., churn-turbulent flow regime), in which multiple-size bubbles are divided into a specified number of groups, each representing a prescribed range of sizes. The proposed modeling concept uses transport equations for the continuous liquid field and for each bubble field. The overallmore » model has been implemented in the NPHASE-CMFD computer code. The results of NPHASE-CMFD simulations have been validated against the experimental data from the TOPFLOW test facility. Also, a parametric analysis on the effect of various modeling assumptions has been performed.« less

An augmented Young-Laplace model of an evaporating meniscus in a micro-channel with high heat flux

NASA Technical Reports Server (NTRS)

Wayner, P. C., Jr.; Plawsky, J.; Schonberg, J. A.; Dasgupta, S.

1993-01-01

High flux evaporations from a steady meniscus formed in a 2 micron channel is modeled using the augmented Young-Laplace equation. The heat flux is found to be a function of the long range van der Waals dispersion force which represents interfacial conditions between heptane and various substrates. Heat fluxes of (1.3-1.6) x 10(exp 6) W/m(exp 2) based on the width of the channel are obtained for heptane completely wetting the substrate at 100 C. Small channels are used to obtain these large fluxes. Even though the real contact angle is 0 deg, the apparent contact angle is found to vary between 24.8 deg and 25.6 deg. The apparent contact angle, which represents viscous losses near the contact line, has a large effect on the heat flow rate because of its effect on capillary suction and the area of the meniscus. The interfacial heat flux is modeled using kinetic theory for the evaporation rate. The superheated state depends on the temperature and the pressure of the liquid phase. The liquid pressure differs from the pressure of the vapor phase due to capillarity and long range van der Waals dispersion forces which are relevant in the ultra think film formed at the leading edge of the meniscus. Important pressure gradients in the thin film cause a substantial apparent contact angle for a complete wetting system. The temperature of the liquid is related to the evaporation rate and to the substrate temperature through the steady heat conduction equation. Conduction in the liquid phase is calculated using finite element analysis except in the vicinity of the thin film. A lubrication theory solution for the thin film is combined with the finite element analysis by the method of matched asymptotic expansions.

Equation of state of detonation products based on statistical mechanical theory

NASA Astrophysics Data System (ADS)

Zhao, Yanhong; Liu, Haifeng; Zhang, Gongmu; Song, Haifeng

2015-06-01

The equation of state (EOS) of gaseous detonation products is calculated using Ross's modification of hard-sphere variation theory and the improved one-fluid van der Waals mixture model. The condensed phase of carbon is a mixture of graphite, diamond, graphite-like liquid and diamond-like liquid. For a mixed system of detonation products, the free energy minimization principle is used to calculate the equilibrium compositions of detonation products by solving chemical equilibrium equations. Meanwhile, a chemical equilibrium code is developed base on the theory proposed in this article, and then it is used in the three typical calculations as follow: (i) Calculation for detonation parameters of explosive, the calculated values of detonation velocity, the detonation pressure and the detonation temperature are in good agreement with experimental ones. (ii) Calculation for isentropic unloading line of RDX explosive, whose starting points is the CJ point. Comparison with the results of JWL EOS it is found that the calculated value of gamma is monotonically decreasing using the presented theory in this paper, while double peaks phenomenon appears using JWL EOS.

Equation of state of detonation products based on statistical mechanical theory

NASA Astrophysics Data System (ADS)

Zhao, Yanhong; Liu, Haifeng; Zhang, Gongmu; Song, Haifeng; Iapcm Team

2013-06-01

The equation of state (EOS) of gaseous detonation products is calculated using Ross's modification of hard-sphere variation theory and the improved one-fluid van der Waals mixture model. The condensed phase of carbon is a mixture of graphite, diamond, graphite-like liquid and diamond-like liquid. For a mixed system of detonation products, the free energy minimization principle is used to calculate the equilibrium compositions of detonation products by solving chemical equilibrium equations. Meanwhile, a chemical equilibrium code is developed base on the theory proposed in this article, and then it is used in the three typical calculations as follow: (i) Calculation for detonation parameters of explosive, the calculated values of detonation velocity, the detonation pressure and the detonation temperature are in good agreement with experimental ones. (ii) Calculation for isentropic unloading line of RDX explosive, whose starting points is the CJ point. Comparison with the results of JWL EOS it is found that the calculated value of gamma is monotonically decreasing using the presented theory in this paper, while double peaks phenomenon appears using JWL EOS.

Numerical modeling of the interaction of liquid drops and jets with shock waves and gas jets

NASA Astrophysics Data System (ADS)

Surov, V. S.

1993-02-01

The motion of a liquid drop (jet) and of the ambient gas is described, in the general case, by Navier-Stokes equations. An approximate solution to the interaction of a plane shock wave with a single liquid drop is presented. Based on the analysis, the general system of Navier-Stokes equations is reduced to two groups of equations, Euler equations for gas and Navier-Stokes equations for liquid; solutions to these equations are presented. The discussion also covers the modeling of the interaction of a shock wave with a drop screen, interaction of a liquid jet with a counterpropagating supersonic gas flow, and modeling of processes in a shock layer during the impact of a drop against an obstacle in gas flow.

Influence of convection on microstructure

NASA Technical Reports Server (NTRS)

Wilcox, William R.; Caram, Rubens; Mohanty, A. P.; Seth, Jayshree

1990-01-01

In eutectic growth, as the solid phases grow they reject atoms to the liquid. This results in a variation of melt composition along the solid/liquid interface. In the past, mass transfer in eutectic solidification, in the absence of convection, was considered to be governed only by the diffusion induced by compositional gradients. However, mass transfer can also be generated by a temperature gradient. This is called thermotransport, thermomigration, thermal diffusion or the Soret effect. A theoretical model of the influence of the Soret effect on the growth of eutectic alloys is presented. A differential equation describing the compositional field near the interface during unidirectional solidification of a binary eutectic alloy was formulated by including the contributions of both compositional and thermal gradients in the liquid. A steady-state solution of the differential equation was obtained by applying appropriate boundary conditions and accounting for heat flow in the melt. Following that, the average interfacial composition was converted to a variation of undercooling at the interface, and consequently to microstructural parameters. The results obtained show that thermotransport can, under certain circumstances, be a parameter of paramount importance.

Extension of lattice Boltzmann flux solver for simulation of compressible multi-component flows

NASA Astrophysics Data System (ADS)

Yang, Li-Ming; Shu, Chang; Yang, Wen-Ming; Wang, Yan

2018-05-01

The lattice Boltzmann flux solver (LBFS), which was presented by Shu and his coworkers for solving compressible fluid flow problems, is extended to simulate compressible multi-component flows in this work. To solve the two-phase gas-liquid problems, the model equations with stiffened gas equation of state are adopted. In this model, two additional non-conservative equations are introduced to represent the material interfaces, apart from the classical Euler equations. We first convert the interface equations into the full conservative form by applying the mass equation. After that, we calculate the numerical fluxes of the classical Euler equations by the existing LBFS and the numerical fluxes of the interface equations by the passive scalar approach. Once all the numerical fluxes at the cell interface are obtained, the conservative variables at cell centers can be updated by marching the equations in time and the material interfaces can be identified via the distributions of the additional variables. The numerical accuracy and stability of present scheme are validated by its application to several compressible multi-component fluid flow problems.

BADGER v1.0: A Fortran equation of state library

NASA Astrophysics Data System (ADS)

Heltemes, T. A.; Moses, G. A.

2012-12-01

The BADGER equation of state library was developed to enable inertial confinement fusion plasma codes to more accurately model plasmas in the high-density, low-temperature regime. The code had the capability to calculate 1- and 2-T plasmas using the Thomas-Fermi model and an individual electron accounting model. Ion equation of state data can be calculated using an ideal gas model or via a quotidian equation of state with scaled binding energies. Electron equation of state data can be calculated via the ideal gas model or with an adaptation of the screened hydrogenic model with ℓ-splitting. The ionization and equation of state calculations can be done in local thermodynamic equilibrium or in a non-LTE mode using a variant of the Busquet equivalent temperature method. The code was written as a stand-alone Fortran library for ease of implementation by external codes. EOS results for aluminum are presented that show good agreement with the SESAME library and ionization calculations show good agreement with the FLYCHK code. Program summaryProgram title: BADGERLIB v1.0 Catalogue identifier: AEND_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEND_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 41 480 No. of bytes in distributed program, including test data, etc.: 2 904 451 Distribution format: tar.gz Programming language: Fortran 90. Computer: 32- or 64-bit PC, or Mac. Operating system: Windows, Linux, MacOS X. RAM: 249.496 kB plus 195.630 kB per isotope record in memory Classification: 19.1, 19.7. Nature of problem: Equation of State (EOS) calculations are necessary for the accurate simulation of high energy density plasmas. Historically, most EOS codes used in these simulations have relied on an ideal gas model. This model is inadequate for low-temperature, high-density plasma conditions; the gaseous and liquid phases; and the solid phase. The BADGER code was developed to give more realistic EOS data in these regimes. Solution method: BADGER has multiple, user-selectable models to treat the ions, average-atom ionization state and electrons. Ion models are ideal gas and quotidian equation of state (QEOS), ionization models are Thomas-Fermi and individual accounting method (IEM) formulation of the screened hydrogenic model (SHM) with l-splitting, electron ionization models are ideal gas and a Helmholtz free energy minimization method derived from the SHM. The default equation of state and ionization models are appropriate for plasmas in local thermodynamic equilibrium (LTE). The code can calculate non-LTE equation of state (EOS) and ionization data using a simplified form of the Busquet equivalent-temperature method. Restrictions: Physical data are only provided for elements Z=1 to Z=86. Multiple solid phases are not currently supported. Liquid, gas and plasma phases are combined into a generalized "fluid" phase. Unusual features: BADGER divorces the calculation of average-atom ionization from the electron equation of state model, allowing the user to select ionization and electron EOS models that are most appropriate to the simulation. The included ion ideal gas model uses ground-state nuclear spin data to differentiate between isotopes of a given element. Running time: Example provided only takes a few seconds to run.

Travelling-wave amplitudes as solutions of the phase-field crystal equation

NASA Astrophysics Data System (ADS)

Nizovtseva, I. G.; Galenko, P. K.

2018-01-01

The dynamics of the diffuse interface between liquid and solid states is analysed. The diffuse interface is considered as an envelope of atomic density amplitudes as predicted by the phase-field crystal model (Elder et al. 2004 Phys. Rev. E 70, 051605 (doi:10.1103/PhysRevE.70.051605); Elder et al. 2007 Phys. Rev. B 75, 064107 (doi:10.1103/PhysRevB.75.064107)). The propagation of crystalline amplitudes into metastable liquid is described by the hyperbolic equation of an extended Allen-Cahn type (Galenko & Jou 2005 Phys. Rev. E 71, 046125 (doi:10.1103/PhysRevE.71.046125)) for which the complete set of analytical travelling-wave solutions is obtained by the method (Malfliet & Hereman 1996 Phys. Scr. 15, 563-568 (doi:10.1088/0031-8949/54/6/003); Wazwaz 2004 Appl. Math. Comput. 154, 713-723 (doi:10.1016/S0096-3003(03)00745-8)). The general solution of travelling waves is based on the function of hyperbolic tangent. Together with its set of particular solutions, the general solution is analysed within an example of specific task about the crystal front invading metastable liquid (Galenko et al. 2015 Phys. D 308, 1-10 (doi:10.1016/j.physd.2015.06.002)). The influence of the driving force on the phase-field profile, amplitude velocity and correlation length is investigated for various relaxation times of the gradient flow. This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

Spectrophotometric and HPLC Methods for Simultaneous Estimation of Amlodipine Besilate, Losartan Potassium and Hydrochlorothiazide in Tablets

PubMed Central

Wankhede, S. B.; Raka, K. C.; Wadkar, S. B.; Chitlange, S. S.

2010-01-01

Two UV-spectrophotometric and one reverse phase high performance liquid chromatography methods have been developed for the simultaneous estimation of amlodipine besilate, losartan potassium and hydrochlorothiazide in tablet dosage form. The first UV spectrophotometric method was a determination using the simultaneous equation method at 236.5, 254 and 271 nm over the concentration range 5-25, 10-50 and 5-25 μg/ml for amlodipine besilate, losartan potassium and hydrochlorothiazide, respectively. The second UV method was a determination using the area under curve method at 231.5-241.5, 249-259 and 266-276 nm over the concentration range of 5-25, 5-25 and 10-50 μg/ml for amlodipine besilate, hydrochlorothiazide and losartan potassium, respectively. In reverse phase high performance liquid chromatography analysis is carried out using 0.025 M phosphate buffer (pH 3.7):acetonitrile (57:43 v/v) as the mobile phase and Kromasil C18 (4.6 mm i.d×250 mm) column as stationery phase with detection wavelength of 232 nm linearity was obtained in the concentration range of 2-14, 20-140 and 5-40 μg/ml for amlodipine besilate, losartan potassium and hydrochlorothiazide, respectively. Both UV-spectrophotometric and reverse phase high performance liquid chromatography methods were statistically validated and can be used for analysis of combined dose tablet formulation containing amlodipine besilate, losartan potassium and hydrochlorothiazide. PMID:20582208

Thin Interface Asymptotics for an Energy/Entropy Approach to Phase-Field Models with Unequal Conductivities

NASA Technical Reports Server (NTRS)

McFadden, G. B.; Wheeler, A. A.; Anderson, D. M.

1999-01-01

Karma and Rapped recently developed a new sharp interface asymptotic analysis of the phase-field equations that is especially appropriate for modeling dendritic growth at low undercoolings. Their approach relieves a stringent restriction on the interface thickness that applies in the conventional asymptotic analysis, and has the added advantage that interfacial kinetic effects can also be eliminated. However, their analysis focussed on the case of equal thermal conductivities in the solid and liquid phases; when applied to a standard phase-field model with unequal conductivities, anomalous terms arise in the limiting forms of the boundary conditions for the interfacial temperature that are not present in conventional sharp-interface solidification models, as discussed further by Almgren. In this paper we apply their asymptotic methodology to a generalized phase-field model which is derived using a thermodynamically consistent approach that is based on independent entropy and internal energy gradient functionals that include double wells in both the entropy and internal energy densities. The additional degrees of freedom associated with the generalized phased-field equations can be chosen to eliminate the anomalous terms that arise for unequal conductivities.

Critical behavior of dilute NaCl in H2O

USGS Publications Warehouse

Pitzer, Kenneth S.; Bischoff, J.L.; Rosenbauer, R.J.

1987-01-01

The compositions of the saturated vapor and liquid phases are measured for the system NaCl-H2O at 380??C, which is close to the critical point of pure water. The shape of the phase equilibrium curve is classical, which confirms a conclusion reached earlier on the basis of less accurate data. This implies that the long-range forces introduced by the NaCl suppress the non-classical effects present in pure H2O. An empirical equation of a classical type fits these data. ?? 1987.

Fixed Packed Bed Reactors in Reduced Gravity

NASA Technical Reports Server (NTRS)

Motil, Brian J.; Balakotaiah, Vemuri; Kamotani, Yasuhiro; McCready, Mark J.

2004-01-01

We present experimental data on flow pattern transitions, pressure drop and flow characteristics for cocurrent gas-liquid flow through packed columns in microgravity. The flow pattern transition data indicates that the pulse flow regime exists over a wider range of gas and liquid flow rates under microgravity conditions compared to 1-g and the widely used Talmor map in 1-g is not applicable for predicting the transition boundaries. A new transition criterion between bubble and pulse flow in microgravity is proposed and tested using the data. Since there is no static head in microgravity, the pressure drop measured is the true frictional pressure drop. The pressure drop data, which has much smaller scatter than most reported 1-g data clearly shows that capillary effects can enhance the pressure drop (especially in the bubble flow regime) as much as 200% compared to that predicted by the single phase Ergun equation. The pressure drop data are correlated in terms of a two-phase friction factor and its dependence on the gas and liquid Reynolds numbers and the Suratman number. The influence of gravity on the pulse amplitude and frequency is also discussed and compared to that under normal gravity conditions. Experimental work is planned to determine the gas-liquid and liquid-solid mass transfer coefficients. Because of enhanced interfacial effects, we expect the gas-liquid transfer coefficients kLa and kGa (where a is the gas-liquid interfacial area) to be higher in microgravity than in normal gravity at the same flow conditions. This will be verified by gas absorption experiments, with and without reaction in the liquid phase, using oxygen, carbon dioxide, water and dilute aqueous amine solutions. The liquid-solid mass transfer coefficient will also be determined in the bubble as well as the pulse flow regimes using solid benzoic acid particles in the packing and measuring their rate of dissolution. The mass transfer coefficients in microgravity will be compared to those in normal gravity cocurrent flow to determine the mass transfer enhancement and propose new mass transfer correlations for two-phase gas-liquid flows through packed beds in microgravity.

Development of tropine-salt aqueous two-phase systems and removal of hydrophilic ionic liquids from aqueous solution.

PubMed

Wu, Haoran; Yao, Shun; Qian, Guofei; Song, Hang

2016-08-26

A novel aqueous two-phase systems (ATPS) composed of a small molecule organic compound tropine and an organic or inorganic salt aqueous solution has been developed for the first time. The phase behavior of tropine-salt ATPS was systemically investigated and the phase equilibrium data were measured in different temperatures and concentrations and correlated by the Merchuk equation with satisfactory results. The detection of the conductivity and particle size proved the formation of micelle in the process of forming tropine-salt ATPS. The separation application of the ATPS was assessed with the removal of hydrophilic benzothiazolium-based ionic liquids (ILs) from aqueous solution. The result showed that ILs were effectively extracted into the top tropine-rich phase. Finally, ILs in the top tropine-rich phase were further separated by the means of adsorption-desorption with DM301 macroporous resin and ethanol. The method of novel tropine-salt ATPS combined with adsorption-desorption is demonstrated a promising alternative thought and approach for the removal or recovery of hydrophilic compounds from aqueous media and also could provide a potential application for bio-separation. Copyright © 2016. Published by Elsevier B.V.

A complete analytical solution of the Fokker-Planck and balance equations for nucleation and growth of crystals

NASA Astrophysics Data System (ADS)

Makoveeva, Eugenya V.; Alexandrov, Dmitri V.

2018-01-01

This article is concerned with a new analytical description of nucleation and growth of crystals in a metastable mushy layer (supercooled liquid or supersaturated solution) at the intermediate stage of phase transition. The model under consideration consisting of the non-stationary integro-differential system of governing equations for the distribution function and metastability level is analytically solved by means of the saddle-point technique for the Laplace-type integral in the case of arbitrary nucleation kinetics and time-dependent heat or mass sources in the balance equation. We demonstrate that the time-dependent distribution function approaches the stationary profile in course of time. This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

Possibility of increasing the fire-suppression efficiency of the foam in automatic extinguishing installations

NASA Astrophysics Data System (ADS)

Kachanov, I. V.; Veremenyuk, V. V.; Karpenchuk, I. V.; Pavlyukov, S. Yu.

2013-05-01

The mechanics of movement of a liquid in the diffuser of the injector of an automatic extinguishing installation with preaeration of the fire-fighting substance was theoretically investigated. An integral solution of the equation for movement of the preaerated fire-fighting gas-liquid mixture in the indicated diffuser has been obtained. A mathematical model of two-phase liquid flow in this diffuser, which allows one to calculate the distribution of the average pressure in the diffuser along its length and to determine the loss in this pressure, has been developed. This model can be used for designing the output region of a hydraulic system with a hydrodynamic drag providing the operation of its injector in a definite regime.

Experimental investigation of condensation predictions for dust-enriched systems

NASA Astrophysics Data System (ADS)

Ustunisik, Gokce; Ebel, Denton S.; Walker, David; Boesenberg, Joseph S.

2014-10-01

Condensation models describe the equilibrium distribution of elements between coexisting phases (mineral solid solutions, silicate liquid, and vapor) in a closed chemical system, where the vapor phase is always present, using equations of state of the phases involved at a fixed total pressure (<1 bar) and temperature (T). The VAPORS code uses a CaO-MgO-Al2O3-SiO2 (CMAS) liquid model at T above the stability field of olivine, and the MELTS thermodynamics algorithm at lower T. Quenched high-T crystal + liquid assemblages are preserved in meteorites as Type B Ca-, Al-rich inclusions (CAIs), and olivine-rich ferromagnesian chondrules. Experimental tests of compositional regions within 100 K of the predicted T of olivine stability may clarify the nature of the phases present, the phase boundaries, and the partition of trace elements among these phases. Twenty-three Pt-loop equilibrium experiments in seven phase fields on twelve bulk compositions at specific T and dust enrichment factors tested the predicted stability fields of forsteritic olivine (Mg2SiO4), enstatite (MgSiO3), Cr-bearing spinel (MgAl2O4), perovskite (CaTiO3), melilite (Ca2Al2SiO7-Ca2Mg2Si2O7) and/or grossite (CaAl4O7) crystallizing from liquid. Experimental results for forsterite, enstatite, and grossite are in very good agreement with predictions, both in chemistry and phase abundances. On the other hand the stability of spinel with olivine, and stability of perovskite and gehlenite are quite different from predictions. Perovskite is absent in all experiments. Even at low oxygen fugacity (IW-3.4), the most TiO2-rich experiments do not crystallize Al-, Ti-bearing calcic pyroxene. The stability of spinel and olivine together is limited to a smaller phase field than is predicted. The melilite stability field is much larger than predicted, indicating a deficiency of current liquid or melilite activity models. In that respect, these experiments contribute to improving the data for calibrating thermodynamic models including MELTS.

Soft beams: When capillarity induces axial compression

NASA Astrophysics Data System (ADS)

Neukirch, S.; Antkowiak, A.; Marigo, J.-J.

2014-01-01

We study the interaction of an elastic beam with a liquid drop in the case where bending and extensional effects are both present. We use a variational approach to derive equilibrium equations and constitutive relation for the beam. This relation is shown to include a term due to surface energy in addition to the classical Young's modulus term, leading to a modification of Hooke's law. At the triple point where solid, liquid, and vapor phases meet, we find that the external force applied on the beam is parallel to the liquid-vapor interface. Moreover, in the case where solid-vapor and solid-liquid interface energies do not depend on the extension state of the beam, we show that the extension in the beam is continuous at the triple point and that the wetting angle satisfies the classical Young-Dupré relation.

Soft beams: when capillarity induces axial compression.

PubMed

Neukirch, S; Antkowiak, A; Marigo, J-J

2014-01-01

We study the interaction of an elastic beam with a liquid drop in the case where bending and extensional effects are both present. We use a variational approach to derive equilibrium equations and constitutive relation for the beam. This relation is shown to include a term due to surface energy in addition to the classical Young's modulus term, leading to a modification of Hooke's law. At the triple point where solid, liquid, and vapor phases meet, we find that the external force applied on the beam is parallel to the liquid-vapor interface. Moreover, in the case where solid-vapor and solid-liquid interface energies do not depend on the extension state of the beam, we show that the extension in the beam is continuous at the triple point and that the wetting angle satisfies the classical Young-Dupré relation.

Numerical Treatment of the Boltzmann Equation for Self-Propelled Particle Systems

NASA Astrophysics Data System (ADS)

Thüroff, Florian; Weber, Christoph A.; Frey, Erwin

2014-10-01

Kinetic theories constitute one of the most promising tools to decipher the characteristic spatiotemporal dynamics in systems of actively propelled particles. In this context, the Boltzmann equation plays a pivotal role, since it provides a natural translation between a particle-level description of the system's dynamics and the corresponding hydrodynamic fields. Yet, the intricate mathematical structure of the Boltzmann equation substantially limits the progress toward a full understanding of this equation by solely analytical means. Here, we propose a general framework to numerically solve the Boltzmann equation for self-propelled particle systems in two spatial dimensions and with arbitrary boundary conditions. We discuss potential applications of this numerical framework to active matter systems and use the algorithm to give a detailed analysis to a model system of self-propelled particles with polar interactions. In accordance with previous studies, we find that spatially homogeneous isotropic and broken-symmetry states populate two distinct regions in parameter space, which are separated by a narrow region of spatially inhomogeneous, density-segregated moving patterns. We find clear evidence that these three regions in parameter space are connected by first-order phase transitions and that the transition between the spatially homogeneous isotropic and polar ordered phases bears striking similarities to liquid-gas phase transitions in equilibrium systems. Within the density-segregated parameter regime, we find a novel stable limit-cycle solution of the Boltzmann equation, which consists of parallel lanes of polar clusters moving in opposite directions, so as to render the overall symmetry of the system's ordered state nematic, despite purely polar interactions on the level of single particles.

Kinetic transition in the order-disorder transformation at a solid/liquid interface

NASA Astrophysics Data System (ADS)

Galenko, P. K.; Nizovtseva, I. G.; Reuther, K.; Rettenmayr, M.

2018-01-01

Phase-field analysis for the kinetic transition in an ordered crystal structure growing from an undercooled liquid is carried out. The results are interpreted on the basis of analytical and numerical solutions of equations describing the dynamics of the phase field, the long-range order parameter as well as the atomic diffusion within the crystal/liquid interface and in the bulk crystal. As an example, the growth of a binary A50B50 crystal is described, and critical undercoolings at characteristic changes of growth velocity and the long-range order parameter are defined. For rapidly growing crystals, analogies and qualitative differences are found in comparison with known non-equilibrium effects, particularly solute trapping and disorder trapping. The results and model predictions are compared qualitatively with results of the theory of kinetic phase transitions (Chernov 1968 Sov. Phys. JETP 26, 1182-1190) and with experimental data obtained for rapid dendritic solidification of congruently melting alloy with order-disorder transition (Hartmann et al. 2009 Europhys. Lett. 87, 40007 (doi:10.1209/0295-5075/87/40007)). This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

Dynamics of viscous liquid bridges inside microchannels subject to external oscillatory flow

NASA Astrophysics Data System (ADS)

Ahmadlouydarab, Majid; Azaiez, Jalel; Chen, Zhangxin

2015-02-01

We report on two-dimensional simulations of liquid bridges' dynamics inside microchannels of uniform wettability and subject to an external oscillatory flow rate. The oscillatory flow results in a zero net flow rate and its effects are compared to those of a stationary system. To handle the three phase contact lines motion, Cahn-Hilliard diffuse-interface formulation was used and the flow equations were solved using the finite element method with adaptively refined unstructured grids. The results indicate that the liquid bridge responds in three different ways depending on the substrate wettability properties and the frequency of the oscillatory flow. In particular below a critical frequency, the liquid bridge will rupture when the channel walls are philic or detach from the surface when they are phobic. However, at high frequencies, the liquid bridge shows a perpetual periodic oscillatory motion for both philic and phobic surfaces. Furthermore, an increase in the frequency of the flow velocity results in stabilization effects and a behavior approaching that of the stationary system where no rupture or detachment can be observed. This stable behavior is the direct result of less deformation of the liquid bridge due to the fast flow direction change and motion of contact lines on the solid substrate. Moreover, it was found that the flow velocity is out of phase with the footprint and throat lengths and that the latter two also show a phase difference. These differences were explained in terms of the motion of the two contact lines on the solid substrates and the deformation of the two fluid-fluid interfaces.

Dynamics of viscous liquid bridges inside microchannels subject to external oscillatory flow.

PubMed

Ahmadlouydarab, Majid; Azaiez, Jalel; Chen, Zhangxin

2015-02-01

We report on two-dimensional simulations of liquid bridges' dynamics inside microchannels of uniform wettability and subject to an external oscillatory flow rate. The oscillatory flow results in a zero net flow rate and its effects are compared to those of a stationary system. To handle the three phase contact lines motion, Cahn-Hilliard diffuse-interface formulation was used and the flow equations were solved using the finite element method with adaptively refined unstructured grids. The results indicate that the liquid bridge responds in three different ways depending on the substrate wettability properties and the frequency of the oscillatory flow. In particular below a critical frequency, the liquid bridge will rupture when the channel walls are philic or detach from the surface when they are phobic. However, at high frequencies, the liquid bridge shows a perpetual periodic oscillatory motion for both philic and phobic surfaces. Furthermore, an increase in the frequency of the flow velocity results in stabilization effects and a behavior approaching that of the stationary system where no rupture or detachment can be observed. This stable behavior is the direct result of less deformation of the liquid bridge due to the fast flow direction change and motion of contact lines on the solid substrate. Moreover, it was found that the flow velocity is out of phase with the footprint and throat lengths and that the latter two also show a phase difference. These differences were explained in terms of the motion of the two contact lines on the solid substrates and the deformation of the two fluid-fluid interfaces.

Silicon Nitride Equation of State

NASA Astrophysics Data System (ADS)

Swaminathan, Pazhayannur; Brown, Robert

2015-06-01

This report presents the development a global, multi-phase equation of state (EOS) for the ceramic silicon nitride (Si3N4) . Structural forms include amorphous silicon nitride normally used as a thin film and three crystalline polymorphs. Crystalline phases include hexagonal α-Si3N4, hexagonalβ-Si3N4, and the cubic spinel c-Si3N4. Decomposition at about 1900 °C results in a liquid silicon phase and gas phase products such as molecular nitrogen, atomic nitrogen, and atomic silicon. The silicon nitride EOS was developed using EOSPro which is a new and extended version of the PANDA II code. Both codes are valuable tools and have been used successfully for a variety of material classes. Both PANDA II and EOSPro can generate a tabular EOS that can be used in conjunction with hydrocodes. The paper describes the development efforts for the component solid phases and presents results obtained using the EOSPro phase transition model to investigate the solid-solid phase transitions in relation to the available shock data. Furthermore, the EOSPro mixture model is used to develop a model for the decomposition products and then combined with the single component solid models to study the global phase diagram. Sponsored by the NASA Goddard Space Flight Center Living With a Star program office.

On the transition between two-phase and single-phase interface dynamics in multicomponent fluids at supercritical pressures

NASA Astrophysics Data System (ADS)

Dahms, Rainer N.; Oefelein, Joseph C.

2013-09-01

A theory that explains the operating pressures where liquid injection processes transition from exhibiting classical two-phase spray atomization phenomena to single-phase diffusion-dominated mixing is presented. Imaging from a variety of experiments have long shown that under certain conditions, typically when the pressure of the working fluid exceeds the thermodynamic critical pressure of the liquid phase, the presence of discrete two-phase flow processes become diminished. Instead, the classical gas-liquid interface is replaced by diffusion-dominated mixing. When and how this transition occurs, however, is not well understood. Modern theory still lacks a physically based model to quantify this transition and the precise mechanisms that lead to it. In this paper, we derive a new model that explains how the transition occurs in multicomponent fluids and present a detailed analysis to quantify it. The model applies a detailed property evaluation scheme based on a modified 32-term Benedict-Webb-Rubin equation of state that accounts for the relevant real-fluid thermodynamic and transport properties of the multicomponent system. This framework is combined with Linear Gradient Theory, which describes the detailed molecular structure of the vapor-liquid interface region. Our analysis reveals that the two-phase interface breaks down not necessarily due to vanishing surface tension forces, but due to thickened interfaces at high subcritical temperatures coupled with an inherent reduction of the mean free molecular path. At a certain point, the combination of reduced surface tension, the thicker interface, and reduced mean free molecular path enter the continuum length scale regime. When this occurs, inter-molecular forces approach that of the multicomponent continuum where transport processes dominate across the interfacial region. This leads to a continuous phase transition from compressed liquid to supercritical mixture states. Based on this theory, a regime diagram for liquid injection is developed that quantifies the conditions under which classical sprays transition to dense-fluid jets. It is shown that the chamber pressure required to support diffusion-dominated mixing dynamics depends on the composition and temperature of the injected liquid and ambient gas. To illustrate the method and analysis, we use conditions typical of diesel engine injection. We also present a companion set of high-speed images to provide experimental validation of the presented theory. The basic theory is quite general and applies to a wide range of modern propulsion and power systems such as liquid rockets, gas turbines, and reciprocating engines. Interestingly, the regime diagram associated with diesel engine injection suggests that classical spray phenomena at typical injection conditions do not occur.

On a simple molecular–statistical model of a liquid-crystal suspension of anisometric particles

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

Zakhlevnykh, A. N., E-mail: anz@psu.ru; Lubnin, M. S.; Petrov, D. A.

2016-11-15

A molecular–statistical mean-field theory is constructed for suspensions of anisometric particles in nematic liquid crystals (NLCs). The spherical approximation, well known in the physics of ferromagnetic materials, is considered that allows one to obtain an analytic expression for the free energy and simple equations for the orientational state of a suspension that describe the temperature dependence of the order parameters of the suspension components. The transition temperature from ordered to isotropic state and the jumps in the order parameters at the phase-transition point are studied as a function of the anchoring energy of dispersed particles to the matrix, the concentrationmore » of the impurity phase, and the size of particles. The proposed approach allows one to generalize the model to the case of biaxial ordering.« less

Numerical Simulations of Crystal Growth of an Alloy Under Microgravity Conditions

NASA Technical Reports Server (NTRS)

Simpson, James E.; deGroh, Henry C., III; Garimella, Suresh V.; Abbaschian, Reza

1999-01-01

The directional solidification of a dilute binary alloy (Bi-1.0 at.%Sn)is investigated. Results are obtained at a gravity level of I pg. Computations are performed in two dimensions with a fixed, non-uniform grid. The simulation involves a solution of the species concentration equation (modified to account for solute rejection at the interface) and energy equation (modified to account for phase-change) for both the solid and liquid phases, in addition to the constitutive equations for describing convective flow in the melt. The effects of conductive heat transfer in the ampoule and in a capillary tube in the sample are included. To gauge the effects of including this growth capillary tube in the apparatus, simulations both with and without the capillary tube are presented and compared. Fully transient simulations have been performed; no simplifying steady-state approximations are used, however, the influence of solute on the melting temperature at the interface is not included. Both thermal and solutal convective cells are seen to form. Convective velocities are significantly damped inside the capillary, causing less segregation due to convection. As solidification proceeds beyond the capillary tube, longitudinal segregation arises as a result of the change in cross-sectional area of solidifying material. The magnitudes of the velocities in this cell increase significantly once the solid/liquid front passes beyond the end of the capillary tube; this causes a corresponding increase in the level of radial solute segregation in the solidified material.

An improved lattice Boltzmann scheme for multiphase fluid with multi-range interactions

NASA Astrophysics Data System (ADS)

Maquignon, Nicolas; Duchateau, Julien; Roussel, Gilles; Rousselle, François; Renaud, Christophe

2014-10-01

Modeling of fluids with liquid to gas phase transition has become important for understanding many environmental or industrial processes. Such simulations need new techniques, because traditional solvers are often limited. The Lattice Boltzmann Model (LBM) allows simulate complex fluids, because its mesoscopic nature gives possibility to incorporate additional physics in comparison to usual methods. In this work, an improved lattice Boltzmann model for phase transition flow will be introduced. First, the state of art for Shan & Chen [1] [2] (SC) type of LBM will be reminded. Then, link to real thermodynamics will be established with Maxwell equal areas construction. Convergence to isothermal liquid vapor equilibrium will be shown and discussed. Inclusion of an equation of state for real fluid and better incorporation of force term is presented [4] [5]. Multi-range interactions have been used for SC model [8], but it hasn't been yet applied to real fluid with non-ideal equation of state. In this work, we evaluate this model when it is applied to real liquid-vapor equilibrium. We show that important differences are found for evaluation of gas density. In order to recover thermodynamic consistency, we use a new scheme for calculation of force term, which is a combination of multi range model and numerical weighting used by Gong & Cheng [6] [7]. We show the superiority of our new model by studying convergence to equilibrium values over a large temperature range. We prove that spurious velocities remaining at equilibrium are decreased.

An improved lattice Boltzmann scheme for multiphase fluid with multi-range interactions

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

Maquignon, Nicolas; Duchateau, Julien; Roussel, Gilles

2014-10-06

Modeling of fluids with liquid to gas phase transition has become important for understanding many environmental or industrial processes. Such simulations need new techniques, because traditional solvers are often limited. The Lattice Boltzmann Model (LBM) allows simulate complex fluids, because its mesoscopic nature gives possibility to incorporate additional physics in comparison to usual methods. In this work, an improved lattice Boltzmann model for phase transition flow will be introduced. First, the state of art for Shan and Chen (SC) type of LBM will be reminded. Then, link to real thermodynamics will be established with Maxwell equal areas construction. Convergence tomore » isothermal liquid vapor equilibrium will be shown and discussed. Inclusion of an equation of state for real fluid and better incorporation of force term is presented. Multi-range interactions have been used for SC model, but it hasn't been yet applied to real fluid with non-ideal equation of state. In this work, we evaluate this model when it is applied to real liquid-vapor equilibrium. We show that important differences are found for evaluation of gas density. In order to recover thermodynamic consistency, we use a new scheme for calculation of force term, which is a combination of multi range model and numerical weighting used by Gong and Cheng. We show the superiority of our new model by studying convergence to equilibrium values over a large temperature range. We prove that spurious velocities remaining at equilibrium are decreased.« less

Three Dimensional Simulations of Multiphase Flows Using a Lattice Boltzmann Method Suitable for High Density Ratios - 12126

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

Gokaltun, Seckin; McDaniel, Dwayne; Roelant, David

2012-07-01

Multiphase flows involving gas and liquid phases can be observed in engineering operations at various Department of Energy sites, such as mixing of slurries using pulsed-air mixers and hydrogen gas generation in liquid waste tanks etc. The dynamics of the gas phase in the liquid domain play an important role in the mixing effectiveness of the pulsed-air mixers or in the level of gas pressure build-up in waste tanks. To understand such effects, computational fluid dynamics methods (CFD) can be utilized by developing a three-dimensional computerized multiphase flow model that can predict accurately the behavior of gas motion inside liquid-filledmore » tanks by solving the governing mathematical equations that represent the physics of the phenomena. In this paper, such a CFD method, lattice Boltzmann method (LBM), is presented that can model multiphase flows accurately and efficiently. LBM is favored over traditional Navier-Stokes based computational models since interfacial forces are handled more effectively in LBM. The LBM is easier to program, more efficient to solve on parallel computers, and has the ability to capture the interface between different fluid phases intrinsically. The LBM used in this paper can solve for the incompressible and viscous flow field in three dimensions, while at the same time, solve the Cahn-Hillard equation to track the position of the gas-liquid interface specifically when the density and viscosity ratios between the two fluids are high. This feature is of primary importance since the previous LBM models proposed for multiphase flows become unstable when the density ratio is larger than 10. The ability to provide stable and accurate simulations at large density ratios becomes important when the simulation case involves fluids such as air and water with a density ratio around 1000 that are common to many engineering problems. In order to demonstrate the capability of the 3D LBM method at high density ratios, a static bubble simulation is conducted to solve for the pressure difference between the inside and outside of a gas bubble in a liquid domain. Once the results show that the method is in agreement with the Laplace law, buoyant bubble simulations are conducted. The initial results obtained for bubble shape during the rising process was found to be in agreement with the theoretical expectations. (authors)« less

Laminar flow effects in the coil planet centrifuge

NASA Technical Reports Server (NTRS)

Herrmann, F. T.

1984-01-01

The coil planet centrifuge designed by Ito employs flow of a single liquid phase, through a rotating coiled tube in a centrifugal force field, to provide a separation of particles based on sedimentation rates. Mathematical solutions are derived for the linear differential equations governing particle behavior in the coil planet centrifuge device. These solutions are then applied as the basis of a model for optimizing particle separations.

Observing in space and time the ephemeral nucleation of liquid-to-crystal phase transitions.

PubMed

Yoo, Byung-Kuk; Kwon, Oh-Hoon; Liu, Haihua; Tang, Jau; Zewail, Ahmed H

2015-10-19

The phase transition of crystalline ordering is a general phenomenon, but its evolution in space and time requires microscopic probes for visualization. Here we report direct imaging of the transformation of amorphous titanium dioxide nanofilm, from the liquid state, passing through the nucleation step and finally to the ordered crystal phase. Single-pulse transient diffraction profiles at different times provide the structural transformation and the specific degree of crystallinity (η) in the evolution process. It is found that the temporal behaviour of η exhibits unique 'two-step' dynamics, with a robust 'plateau' that extends over a microsecond; the rate constants vary by two orders of magnitude. Such behaviour reflects the presence of intermediate structure(s) that are the precursor of the ordered crystal state. Theoretically, we extend the well-known Johnson-Mehl-Avrami-Kolmogorov equation, which describes the isothermal process with a stretched-exponential function, but here over the range of times covering the melt-to-crystal transformation.

Predicting major element mineral/melt equilibria - A statistical approach

NASA Technical Reports Server (NTRS)

Hostetler, C. J.; Drake, M. J.

1980-01-01

Empirical equations have been developed for calculating the mole fractions of NaO0.5, MgO, AlO1.5, SiO2, KO0.5, CaO, TiO2, and FeO in a solid phase of initially unknown identity given only the composition of the coexisting silicate melt. The approach involves a linear multivariate regression analysis in which solid composition is expressed as a Taylor series expansion of the liquid compositions. An internally consistent precision of approximately 0.94 is obtained, that is, the nature of the liquidus phase in the input data set can be correctly predicted for approximately 94% of the entries. The composition of the liquidus phase may be calculated to better than 5 mol % absolute. An important feature of this 'generalized solid' model is its reversibility; that is, the dependent and independent variables in the linear multivariate regression may be inverted to permit prediction of the composition of a silicate liquid produced by equilibrium partial melting of a polymineralic source assemblage.

Meniscus formation in a capillary and the role of contact line friction.

PubMed

Andrukh, Taras; Monaenkova, Daria; Rubin, Binyamin; Lee, Wah-Keat; Kornev, Konstantin G

2014-01-28

We studied spontaneous formation of an internal meniscus by dipping glass capillaries of 25 μm to 350 μm radii into low volatile hexadecane and tributyl phosphate. X-ray phase contrast and high speed optical microscopy imaging were employed. We showed that the meniscus completes its formation when the liquid column is still shorter than the capillary radius. After that, the meniscus travels about ten capillary radii at a constant velocity. We demonstrated that the experimental observations can be explained by introducing a friction force linearly proportional to the meniscus velocity with a friction coefficient depending on the air/liquid/solid triplet. It was demonstrated that the friction coefficient does not depend on the capillary radius. Numerical solution of the force balance equation revealed four different uptake regimes that can be specified in a phase portrait. This phase portrait was found to be in good agreement with the experimental results and can be used as a guide for the design of thin porous absorbers.

Solid-liquid like phase transition in a confined granular suspension

NASA Astrophysics Data System (ADS)

Sakai, Nariaki; Lechenault, Frederic; Adda Bedia, Mokhtar

We present an experimental study of a liquid-solid like phase transition in a two-dimensional granular media. Particles are placed in a vertical Hele-Show cell filled with a denser solution of cesium-chloride. Thus, when the cell is rotated around its axis, hydrostatic pressure exerts a centripetal force on the particles which confines them towards the center. This force is in competition with gravity, thus by modifying the rotation rate, it is possible to transform continuously and reversibly the sample from a disordered loose state to an ordered packed state. The system presents many similarities with thermal systems at equilibrium like density and interface fluctuations, and the transition between the two phases goes through a coexistence state, where there is nucleation and growth of locally ordered domains which are captured by the correlation function of the hexatic order parameter. We discuss the possibility to extend the grand-canonical formalism to out-of equilibrium systems, in order to uncover a state equation between the density and the pressure in the medium.

Relationship between structural and dynamic properties of Al-rich Al-Cu melts: Beyond the Stokes-Einstein relation

NASA Astrophysics Data System (ADS)

Jakse, N.; Pasturel, A.

2016-12-01

We perform ab initio molecular dynamics simulations to study structural and transport properties in liquid A l1 -xC ux alloys, with copper composition x ≤0.4 , in relation to the applicability of the Stokes-Einstein (SE) equation in these melts. To begin, we find that self-diffusion coefficients and viscosity are composition dependent, while their temperature dependence follows an Arrhenius-type behavior, except for x =0.4 at low temperature. Then, we find that the applicability of the SE equation is also composition dependent, and its breakdown in the liquid regime above the liquidus temperature can be related to different local ordering around each species. In this case, we emphasize the difficulty of extracting effective atomic radii from interatomic distances found in liquid phases, but we see a clear correlation between transport properties and local ordering described through the structural entropy approximated by the two-body contribution. We use these findings to reformulate the SE equation within the framework of Rosenfeld's scaling law in terms of partial structural entropies, and we demonstrate that the breakdown of the SE relation can be related to their temperature dependence. Finally, we also use this framework to derive a simple relation between the ratio of the self-diffusivities of the components and the ratio of their partial structural entropies.

Scenarios of stable Vapor→Liquid Droplet→Solid Nanowire growth

NASA Astrophysics Data System (ADS)

Nebol`sin, Valery A.; Dunaev, Alexander I.; Tatarenkov, Alexander F.; Shmakova, Svetlana S.

2016-09-01

In the process of Nanowire (NW) growth under the Vapor→Liquid Droplet→Solid (VLS) scheme, the stages that reach the boundary of the crystallization front (the triple phase line (TPL)) under the droplet of the catalyst are either absorbed by the TPL, or accumulate ahead of it. It has been shown that, in the first case, TPL can release stages, which leads to a decrease in supersaturation necessary for NW growth. An equation has been derived, which defines the change in free surface energy of the three-phase system in the absorption (release) of a stage, being a function of the contact angle of the droplet, and the ratio between the phase conjugation angles interface at equilibrium shift in the boundary line. A thermodynamic model has been developed and three possible scenarios for sustainable NW growth: Non-Wetting, Wetting and Fully Wetting have been considered in accordance with the processes occurring at the interface of three phases. The results obtained for each scenario were used to analyze the polytypism of GaAs and InAs NW, the radial periodic instability of Si NW and the formation of "negative" NW.

The stability and Raman spectra of ikaite, CaCO3·6H2O, at high pressure and temperature

USGS Publications Warehouse

Shahar, Anat; Bassett, William A.; Mao, Ho-kwang; Chou, I-Ming; Mao, Wendy

2005-01-01

Raman analyses of single crystals of ikaite, CaCO3·6H2O, synthesized in a diamond-anvil cell at ambient temperature yield spectra from 0.14 to 4.08 GPa; the most intense peaks are at 228 and 1081 cm−1 corresponding to Eg(external) and A1g (internal) modes of vibrations in CO2− 3 ions, respectively. These are in good agreement with Raman spectra previously published for ikaite in powder form at ambient temperature and pressure. Visual observations of a sample consisting initially of a mixture of calcite + water in a hydrothermal diamond-anvil cell yielded a P-T phase diagram up to 2 GPa and 120 °C; the boundary for the reaction ikaite ↔ aragonite + water has a positive slope and is curved convexly toward the aragonite + water field similar to typical melt curves. This curvature can be explained in terms of the Clapeyron equation for a boundary between a solid phase and a more compressible liquid phase or largely liquid phase assemblage.

The critical behavior of the refractive index near liquid-liquid critical points.

PubMed

Losada-Pérez, Patricia; Glorieux, Christ; Thoen, Jan

2012-04-14

The nature of the critical behavior in the refractive index n is revisited in the framework of the complete scaling formulation. A comparison is made with the critical behavior of n as derived from the Lorentz-Lorenz equation. Analogue anomalies to those predicted for the dielectric constant ε, namely, a leading |t|(2β) singularity in the coexistence-curve diameter in the two-phase region and a |t|(1-α) along the critical isopleth in the one phase region, are expected in both cases. However, significant differences as regards the amplitudes of both singularities are obtained from the two approaches. Analysis of some literature data along coexistence in the two-phase region and along the critical isopleth in the one-phase region provide evidence of an intrinsic effect, independent of the density, in the critical anomalies of n. This effect is governed by the shift of the critical temperature with an electric field, which is supposed to take smaller values at optical frequencies than at low frequencies in the Hz to MHz range.

Fixed Packed Bed Reactors in Reduced Gravity

NASA Technical Reports Server (NTRS)

Motil, Brian J.; Balakotaiah, Vemuri; Kamotani, Yasuhiro; McCready, Mark J.

2004-01-01

We present experimental data on flow pattern transitions, pressure drop and flow characteristics for cocurrent gas-liquid flow through packed columns in microgravity. The flow pattern transition data indicates that the pulse flow regime exists over a wider range of gas and liquid flow rates under microgravity conditions compared to 1-g and the widely used Talmor map in 1-g is not applicable for predicting the transition boundaries. A new transition criterion between bubble and pulse flow in microgravity is proposed and tested using the data. Since there is no static head in microgravity, the pressure drop measured is the true frictional pressure drop. The pressure drop data, which has much smaller scatter than most reported 1-g data clearly shows that capillary effects can enhance the pressure drop (especially in the bubble flow regime) as much as 200% compared to that predicted by the single phase Ergun equation. The pressure drop data are correlated in terms of a two-phase friction factor and its dependence on the gas and liquid Reynolds numbers and the Suratman number. The influence of gravity on the pulse amplitude and frequency is also discussed and compared to that under normal gravity conditions. Experimental work is planned to determine the gas-liquid mass transfer coefficients. Because of enhanced interfacial effects, we expect the gas-liquid transfer coefficients k(L)a and k(G)a (where a is the gas-liquid interfacial area) to be higher in microgravity than in normal gravity at the same flow conditions. This will be verified by gas absorption experiments, with and without reaction in the liquid phase, using oxygen, carbon dioxide, water and dilute aqueous amine solutions. The liquid-solid mass transfer coefficient will also be determined in the bubble as well as the pulse flow regimes using solid benzoic acid particles in the packing and measuring their rate of dissolution. The mass transfer coefficients in microgravity will be compared to those in normal gravity cocurrent flow to determine the mass transfer enhancement and propose new mass transfer correlations for two-phase gas-liquid flows through packed beds in microgravity.

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

Altabet, Y. Elia; Debenedetti, Pablo G., E-mail: pdebene@princeton.edu; Stillinger, Frank H.

In particle systems with cohesive interactions, the pressure-density relationship of the mechanically stable inherent structures sampled along a liquid isotherm (i.e., the equation of state of an energy landscape) will display a minimum at the Sastry density ρ{sub S}. The tensile limit at ρ{sub S} is due to cavitation that occurs upon energy minimization, and previous characterizations of this behavior suggested that ρ{sub S} is a spinodal-like limit that separates all homogeneous and fractured inherent structures. Here, we revisit the phenomenology of Sastry behavior and find that it is subject to considerable finite-size effects, and the development of the inherentmore » structure equation of state with system size is consistent with the finite-size rounding of an athermal phase transition. What appears to be a continuous spinodal-like point at finite system sizes becomes discontinuous in the thermodynamic limit, indicating behavior akin to a phase transition. We also study cavitation in glassy packings subjected to athermal expansion. Many individual expansion trajectories averaged together produce a smooth equation of state, which we find also exhibits features of finite-size rounding, and the examples studied in this work give rise to a larger limiting tension than for the corresponding landscape equation of state.« less

CFD Modeling of LNG Spill: Humidity Effect on Vapor Dispersion

NASA Astrophysics Data System (ADS)

Giannissi, S. G.; Venetsanos, A. G.; Markatos, N.

2015-09-01

The risks entailed by an accidental spill of Liquefied Natural Gas (LNG) should be indentified and evaluated, in order to design measures for prevention and mitigation in LNG terminals. For this purpose, simulations are considered a useful tool to study LNG spills and to understand the mechanisms that influence the vapor dispersion. In the present study, the ADREA-HF CFD code is employed to simulate the TEEX1 experiment. The experiment was carried out at the Brayton Fire Training Field, which is affiliated with the Texas A&M University system and involves LNG release and dispersion over water surface in open- obstructed environment. In the simulation the source was modeled as a two-phase jet enabling the prediction of both the vapor dispersion and the liquid pool spreading. The conservation equations for the mixture are solved along with the mass fraction for natural gas. Due to the low prevailing temperatures during the spill ambient humidity condenses and this might affect the vapor dispersion. This effect was examined in this work by solving an additional conservation equation for the water mass fraction. Two different models were tested: the hydrodynamic equilibrium model which assumes kinetic equilibrium between the phases and the non hydrodynamic equilibrium model, in order to assess the effect of slip velocity on the prediction. The slip velocity is defined as the difference between the liquid phase and the vapor phase and is calculated using the algebraic slip model. Constant droplet diameter of three different sizes and a lognormal distribution of the droplet diameter were applied and the results are discussed and compared with the measurements.

A FALSE POSITIVE FOR OCEAN GLINT ON EXOPLANETS: THE LATITUDE-ALBEDO EFFECT

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

Cowan, Nicolas B.; Abbot, Dorian S.; Voigt, Aiko

2012-06-10

Identifying liquid water on the surface of planets is a high priority, as this traditionally defines habitability. One proposed signature of oceans is specular reflection ('glint'), which increases the apparent albedo of a planet at crescent phases. We post-process a global climate model of an Earth-like planet to simulate reflected light curves. Significantly, we obtain glint-like phase variations even though we do not include specular reflection in our model. This false positive is the product of two generic properties: (1) for modest obliquities, a planet's poles receive less orbit-averaged stellar flux than its equator, so the poles are more likelymore » to be covered in highly reflective snow and ice; and (2) we show that reflected light from a modest-obliquity planet at crescent phases probes higher latitudes than at gibbous phases, therefore a planet's apparent albedo will naturally increase at crescent phase. We suggest that this 'latitude-albedo effect' will operate even for large obliquities: in that case the equator receives less orbit-averaged flux than the poles, and the equator is preferentially sampled at crescent phase. Using rotational and orbital color variations to map the surfaces of directly imaged planets and estimate their obliquity will therefore be a necessary pre-condition for properly interpreting their reflected phase variations. The latitude-albedo effect is a particularly convincing glint false positive for zero-obliquity planets, and such worlds are not amenable to latitudinal mapping. This effect severely limits the utility of specular reflection for detecting oceans on exoplanets.« less

Numerical simulation and experimental validation of the dynamics of multiple bubble merger during pool boiling under microgravity conditions.

PubMed

Abarajith, H S; Dhir, V K; Warrier, G; Son, G

2004-11-01

Numerical simulation and experimental validation of the growth and departure of multiple merging bubbles and associated heat transfer on a horizontal heated surface during pool boiling under variable gravity conditions have been performed. A finite difference scheme is used to solve the equations governing mass, momentum, and energy in the vapor liquid phases. The vapor-liquid interface is captured by a level set method that is modified to include the influence of phase change at the liquid-vapor interface. Water is used as test liquid. The effects of reduced gravity condition and orientation of the bubbles on the bubble diameter, interfacial structure, bubble merger time, and departure time, as well as local heat fluxes, are studied. In the experiments, multiple vapor bubbles are produced on artificial cavities in the 2-10 micrometer diameter range, microfabricated on the polished silicon wafer with given spacing. The wafer was heated electrically from the back with miniature strain gage type heating elements in order to control the nucleation superheat. The experiments conducted in normal Earth gravity and in the low gravity environment of KC-135 aircraft are used to validate the numerical simulations.

Nonlinear dynamics of mushy layers induced by external stochastic fluctuations.

PubMed

Alexandrov, Dmitri V; Bashkirtseva, Irina A; Ryashko, Lev B

2018-02-28

The time-dependent process of directional crystallization in the presence of a mushy layer is considered with allowance for arbitrary fluctuations in the atmospheric temperature and friction velocity. A nonlinear set of mushy layer equations and boundary conditions is solved analytically when the heat and mass fluxes at the boundary between the mushy layer and liquid phase are induced by turbulent motion in the liquid and, as a result, have the corresponding convective form. Namely, the 'solid phase-mushy layer' and 'mushy layer-liquid phase' phase transition boundaries as well as the solid fraction, temperature and concentration (salinity) distributions are found. If the atmospheric temperature and friction velocity are constant, the analytical solution takes a parametric form. In the more common case when they represent arbitrary functions of time, the analytical solution is given by means of the standard Cauchy problem. The deterministic and stochastic behaviour of the phase transition process is analysed on the basis of the obtained analytical solutions. In the case of stochastic fluctuations in the atmospheric temperature and friction velocity, the phase transition interfaces (mushy layer boundaries) move faster than in the deterministic case. A cumulative effect of these noise contributions is revealed as well. In other words, when the atmospheric temperature and friction velocity fluctuate simultaneously due to the influence of different external processes and phenomena, the phase transition boundaries move even faster. This article is part of the theme issue 'From atomistic interfaces to dendritic patterns'.This article is part of the theme issue 'From atomistic interfaces to dendritic patterns'. © 2018 The Author(s).

Silicon nitride equation of state

NASA Astrophysics Data System (ADS)

Brown, Robert C.; Swaminathan, Pazhayannur K.

2017-01-01

This report presents the development of a global, multi-phase equation of state (EOS) for the ceramic silicon nitride (Si3N4).1 Structural forms include amorphous silicon nitride normally used as a thin film and three crystalline polymorphs. Crystalline phases include hexagonal α-Si3N4, hexagonal β-Si3N4, and the cubic spinel c-Si3N4. Decomposition at about 1900 °C results in a liquid silicon phase and gas phase products such as molecular nitrogen, atomic nitrogen, and atomic silicon. The silicon nitride EOS was developed using EOSPro which is a new and extended version of the PANDA II code. Both codes are valuable tools and have been used successfully for a variety of material classes. Both PANDA II and EOSPro can generate a tabular EOS that can be used in conjunction with hydrocodes. The paper describes the development efforts for the component solid phases and presents results obtained using the EOSPro phase transition model to investigate the solid-solid phase transitions in relation to the available shock data that have indicated a complex and slow time dependent phase change to the c-Si3N4 phase. Furthermore, the EOSPro mixture model is used to develop a model for the decomposition products; however, the need for a kinetic approach is suggested to combine with the single component solid models to simulate and further investigate the global phase coexistences.

All-optical image processing with nonlinear liquid crystals

NASA Astrophysics Data System (ADS)

Hong, Kuan-Lun

Liquid crystals are fascinating materials because of several advantages such as large optical birefringence, dielectric anisotropic, and easily compatible to most kinds of materials. Compared to the electro-optical properties of liquid crystals widely applied in displays and switching application, transparency through most parts of wavelengths also makes liquid crystals a better candidate for all-optical processing. The fast response time of liquid crystals resulting from multiple nonlinear effects, such as thermal and density effect can even make real-time processing realized. In addition, blue phase liquid crystals with spontaneously self-assembled three dimensional cubic structures attracted academic attention. In my dissertation, I will divide the whole contents into six parts. In Chapter 1, a brief introduction of liquid crystals is presented, including the current progress and the classification of liquid crystals. Anisotropy and laser induced director axis reorientation is presented in Chapter 2. In Chapter 3, I will solve the electrostrictive coupled equation and analyze the laser induced thermal and density effect in both static and dynamic ways. Furthermore, a dynamic simulation of laser induced density fluctuation is proposed by applying finite element method. In Chapter 4, two image processing setups are presented. One is the intensity inversion experiment in which intensity dependent phase modulation is the mechanism. The other is the wavelength conversion experiment in which I can read the invisible image with a visible probe beam. Both experiments are accompanied with simulations to realize the matching between the theories and practical experiment results. In Chapter 5, optical properties of blue phase liquid crystals will be introduced and discussed. The results of grating diffractions and thermal refractive index gradient are presented in this chapter. In addition, fiber arrays imaging and switching with BPLCs will be included in this chapter. Finally, I will give a brief summary and mention a few future researches in Chapter 6.

Level set immersed boundary method for gas-liquid-solid interactions with phase-change

NASA Astrophysics Data System (ADS)

Dhruv, Akash; Balaras, Elias; Riaz, Amir; Kim, Jungho

2017-11-01

We will discuss an approach to simulate the interaction between two-phase flows with phase changes and stationary/moving structures. In our formulation, the Navier-Stokes and heat advection-diffusion equations are solved on a block-structured grid using adaptive mesh refinement (AMR) along with sharp jump in pressure, velocity and temperature across the interface separating the different phases. The jumps are implemented using a modified Ghost Fluid Method (Lee et al., J. Comput. Physics, 344:381-418, 2017), and the interface is tracked with a level set approach. Phase transition is achieved by calculating mass flux near the interface and extrapolating it to the rest of the domain using a Hamilton-Jacobi equation. Stationary/moving structures are simulated with an immersed boundary formulation based on moving least squares (Vanella & Balaras, J. Comput. Physics, 228:6617-6628, 2009). A variety of canonical problems involving vaporization, film boiling and nucleate boiling is presented to validate the method and demonstrate the its formal accuracy. The robustness of the solver in complex problems, which are crucial in efficient design of heat transfer mechanisms for various applications, will also be demonstrated. Work supported by NASA, Grant NNX16AQ77G.

Buoyancy Driven Shear Flows of Bubble Suspensions

NASA Technical Reports Server (NTRS)

Koch, D. L.; Hill, R. J.; Chellppannair, T.; Zenit, R.; Zenit, R.; Spelt, P. D. M.

1999-01-01

In this work the gas volume fraction and the root-mean-squared fluid velocity are measured in buoyancy driven shear flows of bubble suspensions in a tall, inclined, rectangular channel. The experiments are performed under conditions where We << 1a nd Re >> 1, for which comparisons are made with kinetic theory and numerical simulations. Here Re = gamma(a(exp 2)/nu is the Reynolds number and We = rho(gamma(exp 2))a(exp 3)/sigma is the Weber number; gamma is the shear rate, a is the bubble radius, nu is the kinematic viscosity of the liquid, rho is the density of the liquid, and sigma is the surface tension of the gas/liquid interface. Kang et al. calculated the bubble phase pressure and velocity variance of sheared bubble suspensions under conditions where the bubbles are spherical and the liquid phase velocity field can be approximated using potential flow theory, i.e. We= 0 and Re >> 1. Such conditions can be achieved in an experiment using gas bubbles, with a radius of O(0.5mm), in water. The theory requires that there be no average relative motion of the gas and liquid phases, hence the motivation for an experimental program in microgravity. The necessity of performing preliminary, Earth based experiments, however, requires performing experiments where the gas phase rises in the liquid, which significantly complicates the comparison of experiments with theory. Rather than comparing experimental results with theory for a uniform, homogeneous shear flow, experiments can be compared directly with solutions of the averaged equations of motion for bubble suspensions. This requires accounting for the significant lift force acting on the gas phase when the bubbles rise parallel to the average velocity of the sheared suspension. Shear flows can be produced in which the bubble phase pressure gradient, arising from shear induced collisions amongst the bubbles, balances a body force (centrifugal or gravitational) on the gas phase. A steady, non-uniform gas volume fraction can be measured, from which the bubble phase pressure gradient can be obtained and compared to theory and numerical simulations. The presence of bounding walls further complicates the experiments, since the detailed interactions of the bubbles with bounding walls is not well understood, especially in the presence of gravity, where the momentum and energy exchange depends on the inclination of the wall.

Stability hierarchy between Piracetam forms I, II, and III from experimental pressure-temperature diagrams and topological inferences.

PubMed

Toscani, Siro; Céolin, René; Minassian, Léon Ter; Barrio, Maria; Veglio, Nestor; Tamarit, Josep-Lluis; Louër, Daniel; Rietveld, Ivo B

2016-01-30

The trimorphism of the active pharmaceutical ingredient piracetam is a famous case of polymorphism that has been frequently revisited by many researchers. The phase relationships between forms I, II, and III were ambiguous because they seemed to depend on the heating rate of the DSC and on the history of the samples or they have not been observed at all (equilibrium II-III). In the present paper, piezo-thermal analysis and high-pressure differential thermal analysis have been used to elucidate the positions of the different solid-solid and solid-liquid equilibria. The phase diagram, involving the three solid phases, the liquid phase and the vapor phase, has been constructed. It has been shown that form III is the high-pressure, low-temperature form and the stable form at room temperature. Form II is stable under intermediary conditions and form I is the low pressure, high temperature form, which possesses a stable melting point. The present paper demonstrates the strength of the topological approach based on the Clapeyron equation and the alternation rule when combined with high-pressure measurements. Copyright © 2015 Elsevier B.V. All rights reserved.

An improved model for the calculation of CO2 solubility in aqueous solutions containing Na+, K+, Ca2+, Mg2+, Cl-, and SO42-

USGS Publications Warehouse

Duan, Zhenhao; Sun, R.; Zhu, Chen; Chou, I.-Ming

2006-01-01

An improved model is presented for the calculation of the solubility of carbon dioxide in aqueous solutions containing Na+, K+, Ca2+, Mg2+, Cl-, and SO42- in a wide temperature-pressure-ionic strength range (from 273 to 533 K, from 0 to 2000 bar, and from 0 to 4.5 molality of salts) with experimental accuracy. The improvements over the previous model [Duan, Z. and Sun, R., 2003. An improved model calculating CO2 solubility in pure water and aqueous NaCl solutions from 273 to 533K and from 0 to 2000 bar. Chemical Geology, 193: 257-271] include: (1) By developing a non-iterative equation to replace the original equation of state in the calculation of CO 2 fugacity coefficients, the new model is at least twenty times computationally faster and can be easily adapted to numerical reaction-flow simulator for such applications as CO2 sequestration and (2) By fitting to the new solubility data, the new model improved the accuracy below 288 K from 6% to about 3% of uncertainty but still retains the high accuracy of the original model above 288 K. We comprehensively evaluate all experimental CO2 solubility data. Compared with these data, this model not only reproduces all the reliable data used for the parameterization but also predicts the data that were not used in the parameterization. In order to facilitate the application to CO2 sequestration, we also predicted CO2 solubility in seawater at two-phase coexistence (vapor-liquid or liquid-liquid) and at three-phase coexistence (CO2 hydrate-liquid water-vapor CO2 [or liquid CO2]). The improved model is programmed and can be downloaded from the website http://www.geochem-model.org/programs.htm. ?? 2005 Elsevier B.V. All rights reserved.

Pattern Formation in Active Nematics

NASA Astrophysics Data System (ADS)

Mishra, Prashant

This thesis presents analytical and numerical studies of the nonequilibrium dynamics of active nematic liquid crystals. Active nematics are a new class of liquid crystals consisting of elongated rod-like units that convert energy into motion and spontaneously organize in large-scale structures with orientational order and self-sustained flows. Examples include suspensions of cytoskeletal filaments and associated motor proteins, monolayers of epithelial cells plated on a substrate, and bacteria swimming in a nematic liquid crystal. In these systems activity drives the continuous generation and annihilation of topological defects and streaming flows, resulting in spatio-temporal chaotic dynamics akin to fluid turbulence, but that occurs in a regime of flow of vanishing Reynolds number, where inertia is negligible. Quantifying the origin of this nonequilibrium dynamics has implications for understanding phenomena ranging from bacterial swarming to cytoplasmic flows in living cells. After a brief review (Chapter 2) of the properties of equilibrium or passive nematic liquid crystals, in Chapter 3 we discuss how the hydrodynamic equations of nematic liquid crystals can be modified to account for the effect of activity. We then use these equations of active nemato-hydrodynamics to characterize analytically the nonequilibrium steady states of the system and their stability. We supplement the analytical work with numerical solution of the full nonlinear equations for the active suspension and construct a phase diagram that identifies the various emergent patterns as a function of activity and nematic stiffness. In Chapter 4 we compare results obtained with two distinct hydrodynamic models that have been employed in previous studies. In both models we find that the chaotic spatio-temporal dynamics in the regime of fully developed active turbulence is controlled by a single active scale determined by the balance of active and elastic stresses. This work provides a unified understanding of apparent discrepancies in the previous literature and demonstrate that the essential physics is robust to the choice of model. Finally, in Chapter 5 we examine the dynamics of a compressible active nematic on a substrate. When frictional damping dominates over viscous dissipation, we eliminate flow in favor of active stresses to obtain a minimal model with renormalized elastic constants driven negative by activity. We show that spatially inhomogeneous patterns are selected via a mechanism analogous to that responsible for modulated phases at an equilibrium Lifshitz point.

The many facets of the (non-relativistic) Nuclear Equation of State

NASA Astrophysics Data System (ADS)

Giuliani, G.; Zheng, H.; Bonasera, A.

2014-05-01

A nucleus is a quantum many body system made of strongly interacting Fermions, protons and neutrons (nucleons). This produces a rich Nuclear Equation of State whose knowledge is crucial to our understanding of the composition and evolution of celestial objects. The nuclear equation of state displays many different features; first neutrons and protons might be treated as identical particles or nucleons, but when the differences between protons and neutrons are spelled out, we can have completely different scenarios, just by changing slightly their interactions. At zero temperature and for neutron rich matter, a quantum liquid-gas phase transition at low densities or a quark-gluon plasma at high densities might occur. Furthermore, the large binding energy of the α particle, a Boson, might also open the possibility of studying a system made of a mixture of Bosons and Fermions, which adds to the open problems of the nuclear equation of state.

Equations of state and diagrams of two-dimensional liquid dusty plasmas

NASA Astrophysics Data System (ADS)

Feng, Yan; Lin, Wei; Li, Wei; Wang, Qiaoling

2016-09-01

Recently, the pressure of two-dimensional (2D) Yukawa liquids has been calculated from the simulations of isochores [Feng et al., J. Phys. D: Appl. Phys. 49, 235203 (2016)], which is applicable to 2D dusty plasmas. Thus, the equation of state for 2D strongly coupled liquid dusty plasmas is obtained. Isobars and isotherms of 2D liquid dusty plasmas are derived from this equation of state. For 2D liquid dusty plasmas, the surface corresponding to this equation of state has also been obtained in the 3D space of the pressure, the temperature, and the screening parameter which is related to the volume in the equilibrium state.

Empirical model for calculating vapor-liquid equilibrium and associated phase enthalpy for the CO$sub 2$--O$sub 2$--Kr--Xe system for application to the KALC process

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

Glass, R. W.; Gilliam, T. M.; Fowler, V. L.

An empirical model is presented for vapor-liquid equilibria and enthalpy for the CO$sub 2$-O$sub 2$ system. In the model, krypton and xenon in very low concentrations are combined with the CO$sub 2$-O$sub 2$ system, thereby representing the total system of primary interest in the High-Temperature Gas- Cooled Reactor program for removing krypton from off-gas generated during the reprocessing of spent fuel. Selected properties of the individual and combined components being considered are presented in the form of tables and empirical equations. (auth)

Developing Mathematical Provisions for Assessment of Liquid Hydrocarbon Emissions in Emergency Situations

NASA Astrophysics Data System (ADS)

Zemenkova, M. Yu; Zemenkov, Yu D.; Shantarin, V. D.

2016-10-01

The paper reviews the development of methodology for calculation of hydrocarbon emissions during seepage and evaporation to monitor the reliability and safety of hydrocarbon storage and transportation. The authors have analyzed existing methods, models and techniques for assessing the amount of evaporated oil. Models used for predicting the material balance of multicomponent two-phase systems have been discussed. The results of modeling the open-air hydrocarbon evaporation from an oil spill are provided and exemplified by an emergency pit. Dependences and systems of differential equations have been obtained to assess parameters of mass transfer from the open surface of a liquid multicomponent mixture.

A New Mathematical and Computational Framework for BVPs and IVPs in Solids, Fluids, Gases and their Interactions

DTIC Science & Technology

2015-02-04

their numerical solutions for solid-liquid and liquid-solid phase transition: In the third area of research we consider development of mathematical models...momentum must be equal to the sum of the forces acting on the volume of matter) in terms of a dissipative force (the third term in (I.71)). Using (I.70...case, the momentum and constitutive equations (in the absence of body forces) in the x1-coordinate direction are ρ 0 ∂2ux1 ∂t2 + ∂p ∂x1 − ∂( dσx1x1

Keyhole and weld shapes for plasma arc welding under normal and zero gravity

NASA Technical Reports Server (NTRS)

Keanini, R. G.; Rubinsky, B.

1990-01-01

A first order study of the interfacial (keyhole) shape between a penetrating argon plasma arc jet and a stationary liquid metal weld pool is presented. The interface is determined using the Young-Laplace equation by assuming that the plasma jet behaves as a one-dimensional ideal gas flow and by neglecting flow within the weld pool. The solution for the keyhole shape allows an approximate determination of the liquid-solid metal phase boundary location based on the assumption that the liquid melt is a stagnant thermal boundary layer. Parametric studies examine the effect of plasma mass flow rate, initial plasma enthalpy, liquid metal surface tension, and jet shear on weldment shape under both normal and zero gravity. Among the more important findings of this study is that keyhole and weld geometries are minimally affected by gravity, suggesting that data gathered under gravity can be used in planning in-space welding.

Implementation of perturbed-chain statistical associating fluid theory (PC-SAFT), generalized (G)SAFT+cubic, and cubic-plus-association (CPA) for modeling thermophysical properties of selected 1-alkyl-3-methylimidazolium ionic liquids in a wide pressure range.

PubMed

Polishuk, Ilya

2013-03-14

This study is the first comparative investigation of predicting the isochoric and the isobaric heat capacities, the isothermal and the isentropic compressibilities, the isobaric thermal expansibilities, the thermal pressure coefficients, and the sound velocities of ionic liquids by statistical associating fluid theory (SAFT) equation of state (EoS) models and cubic-plus-association (CPA). It is demonstrated that, taking into account the high uncertainty of the literature data (excluding sound velocities), the generalized for heavy compounds version of SAFT+Cubic (GSAFT+Cubic) appears as a robust estimator of the auxiliary thermodynamic properties under consideration. In the case of the ionic liquids the performance of PC-SAFT seems to be less accurate in comparison to ordinary compounds. In particular, PC-SAFT substantially overestimates heat capacities and underestimates the temperature and pressure dependencies of sound velocities and compressibilities. An undesired phenomenon of predicting high fictitious critical temperatures of ionic liquids by PC-SAFT should be noticed as well. CPA is the less accurate estimator of the liquid phase properties, but it is advantageous in modeling vapor pressures and vaporization enthalpies of ionic liquids. At the same time, the preliminary results indicate that the inaccuracies in predicting the deep vacuum vapor pressures of ionic liquids do not influence modeling of phase equilibria in their mixtures at much higher pressures.

Dispersion of capillary waves in elliptical cylindrical jets

NASA Astrophysics Data System (ADS)

Amini, Ghobad; Dolatabadi, Ali

2011-11-01

In this work motion of a low speed liquid jet issuing from an elliptic orifice through the air is studied. Mathematical solution of viscous free-surface flow for this asymmetric geometry is simplified by using one-dimensional Cosserat (directed curve) equations which can be assumed as a low order form of Navier-Stokes equations for slender jets. Linear solution is performed and temporal and spatial dispersion equations are derived. Growth rate and phase speed of unstable and stable modes under various conditions are presented. The possibility of instability of asymmetric disturbances is studied too. With distance down the jet, major and minor axes are altered and finally jet breaks up due to capillary instability. The effect of jet velocity and viscosity and also orifice ellipticity on axis-switching and breakup is investigated.

Unsteady heat transfer performance of heat pipe with axially swallow-tailed microgrooves

NASA Astrophysics Data System (ADS)

Zhang, R. P.

2017-04-01

A mathematical model is developed for predicting the transient heat transfer and fluid flow of heat pipe with axially swallow-tailed microgrooves. The effects of liquid convective heat transfer in the microgrooves, liquid-vapor interfacial phase-change heat transfer and liquid-vapor interfacial shear stress are accounted for in the present model. The coupled non-linear control equations are solved numerically. Mass flow rate at the interface is obtained from the application of kinetic theory. Time variation of wall temperature is studied from the initial startup to steady state. The numerical results are verified by experiments. Time constants for startup and shutdown operation are defined to determine how fast a heat pipe responds to an applied input heat flux, which slightly decreases with increasing heat load.

Study of the exact analytical solution of the equation of longitudinal waves in a liquid with account of its relaxation properties

NASA Astrophysics Data System (ADS)

Kudinov, I. V.; Kudinov, V. A.

2013-09-01

A mathematical model of elastic vibrations of an incompressible liquid has been developed based on the hypothesis on the finite velocity of propagation of field potentials in this liquid. A hyperbolic equation of vibrations of such a liquid with account of its relaxation properties has been obtained. An exact analytical solution of this equation has been found and investigated in detail.

Multiple Ignition, Normal and Catalytic Combustion and Quenching of Fuel/Air Mixtures.

DTIC Science & Technology

1980-05-10

spray ignition results. Spray systems will be produced using a TSI vibrating orifice aerosol generator. From a small liquid reservoir under high pressure...Liebman used laser ignition of electromagnetically -15- levitated particles. An interesting contradiction presents itself in Figures 7 and 8. Because...the substrate surface has been developed and tested. When the experimental wall temperature is used as boundary condition for the gas- phase equations

Integral Equation Study of Molecular Fluids and Liquid Crystals in Two Dimensions

NASA Astrophysics Data System (ADS)

Ward, David Atlee

The Ornstein-Zernike (OZ) equation is solved with a Percus-Yevick (PY) closure for the hard ellipse and hard planar dumbell fluids in two dimensions. The correlation functions, including the orientation correlation function, are expanded in a set of orthogonal functions and the coefficients are solved for using an iterative algorithm developed by Lado. The pressure, compressibility, and orientation coefficients are computed for a variety of densities and molecular elongations. The hard planar dumbell fluid shows no orientational ordering. The PY values for the pressure differ from the corresponding Monte Carlo (MC) values by as much as 8% for the cases studied. The hard ellipse fluid exhibits some orientational ordering. Ordering is much more pronounced for ellipses with an axis ratio larger than 2.0. Pressure values computed for the hard ellipse fluid from the PY theory differ from the corresponding MC values by as much as 11% for the cases studied. As the PY solutions do exhibit a nematic character in the hard ellipse fluid, we find it to be a viable reference system for further studies of the nematic liquid crystal phase, though the isotropic-nematic (I-N) phase transition found by Vieillard-Baron was not observed in the PY solutions. The Maier-Saupe theory was reformulated based on the density functional formalism of Sluckin and Shukla. Using PY data of the hard ellipse as input for the direct correlation function in the isotropic phase, the orientational distribution was calculated. The values obtained showed only extremely weak nematic behavior.

Chromatographic retention prediction and octanol-water partition coefficient determination of monobasic weak acidic compounds in ion-suppression reversed-phase liquid chromatography using acids as ion-suppressors.

PubMed

Ming, Xin; Han, Shu-ying; Qi, Zheng-chun; Sheng, Dong; Lian, Hong-zhen

2009-08-15

Although simple acids, replacing buffers, have been widely applied to suppress the ionization of weakly ionizable acidic analytes in reversed-phase liquid chromatography (RPLC), none of the previously reported works focused on the systematic studies about the retention behavior of the acidic solutes in this ion-suppression RPLC mode. The subject of this paper was therefore to investigate the retention behavior of monobasic weak acidic compounds using acetic, perchloric and phosphoric acids as the ion-suppressors. The apparent octanol-water partition coefficient (K" ow) was proposed to calibrate the octanol-water partition coefficient (K(ow)) of these weak acidic compounds, which resulted in a better linear correlation with log k(w), the logarithm of the hypothetical retention factor corresponding to neat aqueous fraction of hydroorganic mobile phase. This log K" ow-log k w linear correlation was successfully validated by the results of monocarboxylic acids and monohydrating phenols, and moreover by the results under diverse experimental conditions for the same solutes. This straightforward relationship not only can be used to effectively predict the retention values of weak acidic solutes combined with Snyder-Soczewinski equation, but also can offer a promising medium for directly measuring K(ow) data of these compounds via Collander equation. In addition, the influence of the different ion-suppressors on the retention of weak acidic compounds was also compared in this RPLC mode.

A New Wide-Range Equation of State for Xenon

NASA Astrophysics Data System (ADS)

Carpenter, John H.

2011-06-01

We describe the development of a new wide-range equation of state (EOS) for xenon. Three different prior EOS models predicted significant variations in behavior along the high pressure Hugoniot from an initial liquid state at 163.5 K and 2.97 g/cm3, which is near the triple point. Experimental measurements on Sandia's Z machine as well as density functional theory based molecular dynamics calculations both invalidate the prior EOS models in the pressure range from 200 to 840 GPa. The reason behind these EOS model disagreements is found to lie in the contribution from the thermal electronic models. A new EOS, based upon the standard separation of the Helmholtz free energy into ionic and electronic components, is constructed by combining the successful parts of prior models with a semi-empirical electronic model. Both the fluid and fcc solid phases are combined in a wide-range, multi-phase table. The new EOS is tabulated on a fine temperature and density grid, to preserve phase boundary information, and is available as table number 5191 in the LANL SESAME database. Improvements over prior EOS models are found not only along the Hugoniot, but also along the melting curve and in the region of the liquid-vapor critical point. *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.

A modified Chang Brown model for the determination of the dopant distribution in a Bridgman Stockbarger semiconductor crystal growth system

NASA Astrophysics Data System (ADS)

Balint, A. M.; Mihailovici, M. M.; Bãltean, D. G.; Balint, St.

2001-08-01

In this paper, we start from the Chang-Brown model which allows computation of flow, temperature and dopant concentration in a vertical Bridgman-Stockbarger semiconductor growth system. The modifications made by us concern the melt/solid interface. Namely, we assume that the phase transition does not take place on a flat mathematical surface, but in a thin region (the so-called precrystallization-zone), masking the crystal, where both phases, liquid and solid, co-exist. We deduce for this zone new effective equations which govern flow, heat and dopant transport and make the coupling of these equations with those governing the same phenomena in the pure melt. We compute flow, temperature and dopant concentration for crystal and melt with thermophysical properties similar to gallium-doped germanium using the modified Chang-Brown model and compare the results to those obtained using the Chang-Brown model.

Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

NASA Technical Reports Server (NTRS)

Orr, Jeb S.; Powers, Joseph F.; Yang, Hong Q

2015-01-01

A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments is based upon a novel approach that relies on the global momentum conservation of the closed fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. A numerical example illustrates the method's application to prediction of bulk fluid behavior during a spacecraft ullage settling maneuver.

Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

NASA Technical Reports Server (NTRS)

Orr, Jeb S.; Powers, Joseph F.; Yang, Hong Q.

2015-01-01

A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments relies upon the global momentum conservation of the fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. Numerical examples illustrate the method's application to predicting bulk fluid motion including lateral propellant slosh in low-g conditions.

Numerical simulation of electron beam welding with beam oscillations

NASA Astrophysics Data System (ADS)

Trushnikov, D. N.; Permyakov, G. L.

2017-02-01

This research examines the process of electron-beam welding in a keyhole mode with the use of beam oscillations. We study the impact of various beam oscillations and their parameters on the shape of the keyhole, the flow of heat and mass transfer processes and weld parameters to develop methodological recommendations. A numerical three-dimensional mathematical model of electron beam welding is presented. The model was developed on the basis of a heat conduction equation and a Navier-Stokes equation taking into account phase transitions at the interface of a solid and liquid phase and thermocapillary convection (Marangoni effect). The shape of the keyhole is determined based on experimental data on the parameters of the secondary signal by using the method of a synchronous accumulation. Calculations of thermal and hydrodynamic processes were carried out based on a computer cluster, using a simulation package COMSOL Multiphysics.

Determinations of gas-liquid partition coefficients using capillary chromatographic columns. Alkanols in squalane.

PubMed

Tascon, Marcos; Romero, Lílian M; Acquaviva, Agustín; Keunchkarian, Sonia; Castells, Cecilia

2013-06-14

This study focused on an investigation into the experimental quantities inherent in the determination of partition coefficients from gas-liquid chromatographic measurements through the use of capillary columns. We prepared several squalane - (2,6,10,15,19,23-hexamethyltetracosane) - containing columns with very precisely known phase ratios and determined solute retention and hold-up times at 30, 40, 50 and 60°C. We calculated infinite dilution partition coefficients from the slopes of the linear regression of retention factors as a function of the reciprocal of the phase ratio by means of fundamental chromatographic equations. In order to minimize gas-solid and liquid-solid interface contributions to retention, the surface of the capillary inner wall was pretreated to guarantee a uniform coat of stationary phase. The validity of the proposed approach was first tested by estimating the partition coefficients of n-alkanes between n-pentane and n-nonane, for which compounds data from the literature were available. Then partition coefficients of sixteen aliphatic alcohols in squalane were determined at those four temperatures. We deliberately chose these highly challenging systems: alcohols in the reference paraffinic stationary phase. These solutes exhibited adsorption in the gas-liquid interface that contributed to retention. The corresponding adsorption constant values were estimated. We fully discuss here the uncertainties associated with each experimental measurement and how these fundamental determinations can be performed precisely by circumventing the main drawbacks. The proposed strategy is reliable and much simpler than the classical chromatographic method employing packed columns. Copyright © 2013 Elsevier B.V. All rights reserved.

Analysis of Soft Drinks: UV Spectrophotometry, Liquid Chromatography, and Capillary Electrophoresis

NASA Astrophysics Data System (ADS)

McDevitt, Valerie L.; Rodriguez, Alejandra; Williams, Kathryn R.

1998-05-01

Instrumental analysis students analyze commercial soft drinks in three successive laboratory experiments. First, UV multicomponent analysis is used to determine caffeine and benzoic acid in Mello YelloTM using the spectrophotometer's software and manually by the simultaneous equations method. The following week, caffeine, benzoic acid and aspartame are determined in a variety of soft drinks by reversed-phase liquid chromatography using 45% methanol/55% aqueous phosphate, pH 3.0, as the mobile phase. In the third experiment, the same samples are analyzed by capillary electrophoresis using a pH 9.4 borate buffer. Students also determine the minimum detection limits for all three compounds by both LC and CE. The experiments demonstrate the analytical use and limitations of the three instruments. The reports and prelab quizzes also stress the importance of the chemistry of the three compounds, especially the relationships of acid/base behavior and polarity to the LC and CE separations.

BEC-BCS crossover and the liquid-gas phase transition in hot and dense nuclear matter

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

Jin Meng; Urban, Michael; Schuck, Peter

2010-08-15

The effect of nucleon-nucleon correlations in symmetric nuclear matter at finite temperature is studied beyond BCS theory. Starting from a Hartree-Fock description of nuclear matter with the Gogny effective interaction, we add correlations corresponding to the formation of preformed pairs and scattering states above the superfluid critical temperature within the in-medium T-matrix approach, which is analogous to the Nozieres-Schmitt-Rink theory. We calculate the critical temperature for a BEC superfluid of deuterons, of a BCS superfluid of nucleons, and in the crossover between these limits. The effect of the correlations on thermodynamic properties (equation of state, energy, entropy) and the liquid-gasmore » phase transition is discussed. Our results show that nucleon-nucleon correlations beyond BCS play an important role for the properties of nuclear matter, especially in the low-density region.« less

A mathematical model of the maximum power density attainable in an alkaline hydrogen/oxygen fuel cell

NASA Technical Reports Server (NTRS)

Kimble, Michael C.; White, Ralph E.

1991-01-01

A mathematical model of a hydrogen/oxygen alkaline fuel cell is presented that can be used to predict the polarization behavior under various power loads. The major limitations to achieving high power densities are indicated and methods to increase the maximum attainable power density are suggested. The alkaline fuel cell model describes the phenomena occurring in the solid, liquid, and gaseous phases of the anode, separator, and cathode regions based on porous electrode theory applied to three phases. Fundamental equations of chemical engineering that describe conservation of mass and charge, species transport, and kinetic phenomena are used to develop the model by treating all phases as a homogeneous continuum.

Study of two-phase flows in reduced gravity

NASA Astrophysics Data System (ADS)

Roy, Tirthankar

Study of gas-liquid two-phase flows under reduced gravity conditions is extremely important. One of the major applications of gas-liquid two-phase flows under reduced gravity conditions is in the design of active thermal control systems for future space applications. Previous space crafts were characterized by low heat generation within the spacecraft which needed to be redistributed within the craft or rejected to space. This task could easily have been accomplished by pumped single-phase loops or passive systems such as heat pipes and so on. However with increase in heat generation within the space craft as predicted for future missions, pumped boiling two-phase flows are being considered. This is because of higher heat transfer co-efficients associated with boiling heat transfer among other advantages. Two-phase flows under reduced gravity conditions also find important applications in space propulsion as in space nuclear power reactors as well as in many other life support systems of space crafts. Two-fluid model along with Interfacial Area Transport Equation (IATE) is a useful tool available to predict the behavior of gas-liquid two-phase flows under reduced gravity conditions. It should be noted that considerable differences exist between two-phase flows under reduced and normal gravity conditions especially for low inertia flows. This is because due to suppression of the gravity field the gas-liquid two-phase flows take a considerable time to develop under reduced gravity conditions as compared to normal gravity conditions. Hence other common methods of analysis applicable for fully developed gas-liquid two-phase flows under normal gravity conditions, like flow regimes and flow regime transition criteria, will not be applicable to gas-liquid two-phase flows under reduced gravity conditions. However the two-fluid model and the IATE need to be evaluated first against detailed experimental data obtained under reduced gravity conditions. Although lot of studies have been done in the past to understand the global structure of gas-liquid two-phase flows under reduced gravity conditions, using experimental setups aboard drop towers or aircrafts flying parabolic flights, detailed data on local structure of such two-phase flows are extremely rare. Hence experiments were carried out in a 304 mm inner diameter (ID) test facility on earth. Keeping in mind the detailed experimental data base that needs to be generated to evaluate two-fluid model along with IATE, ground based simulations provide the only economic path. Here the reduced gravity condition is simulated using two-liquids of similar densities (water and Therminol 59 RTM in the present case). Only adiabatic two-phase flows were concentrated on at this initial stage. Such a large diameter test section was chosen to study the development of drops to their full extent (it is to be noted that under reduced gravity conditions the stable bubble size in gas-liquid two-phase flows is much larger than that at normal gravity conditions). Twelve flow conditions were chosen around predicted bubbly flow to cap-bubbly flow transition region. Detailed local data was obtained at ten radial locations for each of three axial locations using state-of-the art multi-sensor conductivity probes. The results are presented and discussed. Also one-group as well as two-group, steady state, one-dimensional IATE was evaluated against data obtained here and by other researchers, and the results presented and discussed.

Solubility Limits in Lennard-Jones Mixtures: Effects of Disparate Molecule Geometries.

PubMed

Dyer, Kippi M; Perkyns, John S; Pettitt, B Montgomery

2015-07-23

In order to better understand general effects of the size and energy disparities between macromolecules and solvent molecules in solution, especially for macromolecular constructs self-assembled from smaller molecules, we use the first- and second-order exact bridge diagram extensions of the HNC integral equation theory to investigate single-component, binary, ternary, and quaternary mixtures of Lennard-Jones fluids. For pure fluids, we find that the HNCH3 bridge function integral equation (i.e., exact to third order in density) is necessary to quantitatively predict the pure gas and pure liquid sides of the coexistence region of the phase diagram of the Lennard-Jones fluid. For the mixtures, we find that the HNCH2 bridge function integral equation is sufficient to qualitatively predict solubility in the binary, ternary, and quaternary mixtures, up to the nominal solubility limit. The results, as limiting cases, should be useful to several problems, including accurate phase diagram predictions for complex mixtures, design of self-assembling nanostructures via solvent controls, and the solvent contributions to the conformational behavior of macromolecules in complex fluids.

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

Das, Chandan K.; Singh, Jayant K., E-mail: jayantks@iitk.ac.in

The solid-liquid coexistence of a Lennard-Jones fluid confined in slit pores of variable pore size, H, is studied using molecular dynamics simulations. Three-stage pseudo-supercritical transformation path of Grochola [J. Chem. Phys. 120(5), 2122 (2004)] and multiple histogram reweighting are employed for the confined system, for various pore sizes ranging from 20 to 5 molecular diameters, to compute the solid-liquid coexistence. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid-liquid phases under confinement via one or more intermediate states without any first order phase transition among them. Thermodynamic melting temperature is found to oscillate with wallmore » separation, which is in agreement with the behavior seen for kinetic melting temperature evaluated in an earlier study. However, thermodynamic melting temperature for almost all wall separations is higher than the bulk case, which is contrary to the behavior seen for the kinetic melting temperature. The oscillation founds to decay at around H = 12, and beyond that pore size dependency of the shift in melting point is well represented by the Gibbs-Thompson equation.« less

Towards Removing the Southern Ocean Short Wave Bias in HadGEM3: Mixed-phase Cloud Improvements.

NASA Astrophysics Data System (ADS)

Field, P.; Furtado, K.

2014-12-01

Many IPCC models suffer from significant Sea Surface Temperature (SST) biases in the Southern Ocean that adversely affects the representation of the cryosphere and global circulation in these models. Evidence suggests that much of this error is linked to Short Wave (SW) radiation, sensible and latent heat biases. Flaws in the representation of clouds and a deficit of supercooled liquid water in mixed-phase clouds are suspected as a likely source of the SW error. A physically based method that uses subgrid turbulence to control a new liquid production term has been developed. Comparisons between theory, based on a stochastic differential equation used to represent supersaturation fluctuations, and decametre resolution Large Eddy Simulations will be presented. An implementation of this approach in a GCM shows an increased prevalance of supercooled liquid water and a reduction in the magnitude of the Southern Ocean SW bias. To conclude, we will summarize the complete package of changes that have been made to tackle the Southern Ocean SST bias in a physically meaningful way.

Modeling for free surface flow with phase change and its application to fusion technology

NASA Astrophysics Data System (ADS)

Luo, Xiaoyong

The development of predictive capabilities for free surface flow with phase change is essential to evaluate liquid wall protection schemes for various fusion chambers. With inertial fusion energy (IFE) concepts such as HYLIFE-II, rapid condensation into cold liquid surfaces is required when using liquid curtains for protecting reactor walls from blasts and intense neutron radiation. With magnetic fusion energy (MFE) concepts, droplets are injected onto the free surface of the liquid to minimize evaporation by minimizing the surface temperature. This dissertation presents a numerical methodology for free surface flow with phase change to help resolve feasibility issues encountered in the aforementioned fusion engineering fields, especially spray droplet condensation efficiency in IFE and droplet heat transfer enhancement on free surface liquid divertors in MFE. The numerical methodology is being conducted within the framework of the incompressible flow with the phase change model. A new second-order projection method is presented in conjunction with Approximate-Factorization techniques (AF method) for incompressible Navier-Stokes equations. A sub-cell conception is introduced and the Ghost Fluid Method in extended in a modified mass transfer model to accurately calculate the mass transfer across the interface. The Crank-Nicholson method is used for the diffusion term to eliminate the numerical viscous stability restriction. The third-order ENO scheme is used for the convective term to guarantee the accuracy of the method. The level set method is used to capture accurately the free surface of the flow and the deformation of the droplets. This numerical investigation identifies the physics characterizing transient heat and mass transfer of the droplet and the free surface flow. The results show that the numerical methodology is quite successful in modeling the free surface with phase change even though some severe deformations such as breaking and merging occur. The versatility of the numerical methodology shows that the work can easily handle complex physical conditions that occur in the fusion science and engineering.

Spreading law of non-Newtonian power-law liquids on a spherical substrate by an energy-balance approach.

PubMed

Iwamatsu, Masao

2017-07-01

The spreading of a cap-shaped spherical droplet of non-Newtonian power-law liquids, both shear-thickening and shear-thinning liquids, that completely wet a spherical substrate is theoretically investigated in the capillary-controlled spreading regime. The crater-shaped droplet model with the wedge-shaped meniscus near the three-phase contact line is used to calculate the viscous dissipation near the contact line. Then the energy balance approach is adopted to derive the equation that governs the evolution of the contact line. The time evolution of the dynamic contact angle θ of a droplet obeys a power law θ∼t^{-α} with the spreading exponent α, which is different from Tanner's law for Newtonian liquids and those for non-Newtonian liquids on a flat substrate. Furthermore, the line-tension dominated spreading, which could be realized on a spherical substrate for late-stage of spreading when the contact angle becomes low and the curvature of the contact line becomes large, is also investigated.

A finite element model of conduction, convection, and phase change near a solid/melt interface. Ph.D. Thesis - Michigan Univ.

NASA Technical Reports Server (NTRS)

Viterna, Larry A.

1991-01-01

Detailed understanding of heat transfer and fluid flow is required for many aerospace thermal systems. These systems often include phase change and operate over a range of accelerations or effective gravitational fields. An approach to analyzing such systems is presented which requires the simultaneous solution of the conservation laws of energy, momentum, and mass, as well as an equation of state. The variable property form of the governing equations are developed in two-dimensional Cartesian coordinates for a Newtonian fluid. A numerical procedure for solving the governing equations is presented and implemented in a computer program. The Galerkin form of the finite element method is used to solve the spatial variation of the field variables, along with the implicit Crank-Nicolson time marching algorithm. Quadratic Langrangian elements are used for the internal energy and the two components of velocity. Linear Lagrangian elements are used for the pressure. The location of the solid/liquid interface as well as the temperatures are determined form the calculated internal energy and pressure. This approach is quite general in that it can describe heat transfer without phase change, phase change with a sharp interface, and phase change without an interface. Analytical results from this model are compared to those of other researchers studying transient conduction, convection, and phase change and are found to be in good agreement. The numerical procedure presented requires significant computer resources, but this is not unusual when compared to similar studies by other researchers. Several methods are suggested to reduce the computational times.

A general relaxation theory of simple liquids

NASA Technical Reports Server (NTRS)

Merilo, M.; Morgan, E. J.

1973-01-01

A relatively simple relaxation theory to account for the behavior of liquids under dynamic conditions was proposed. The general dynamical equations are similar in form to the phenomenological relaxation equations used in theories of viscoelasticity, however, they differ in that all the coefficients of the present equations are expressed in terms of thermodynamic and molecular quantities. The theory is based on the concept that flow in a liquid distorts both the radial and the velocity distribution functions, and that relaxation equations describing the return of these functions to their isotropic distributions, characterizing a stationary liquid, can be written. The theory was applied to the problems of steady and oscillatory shear flows and to the propagation of longitudinal waves. In all cases classical results are predicted for strain rates, and an expression for the viscosity of a liquid, simular to the Macedo-Litovitz equation, is obtained.

Liquid redistribution behind a drainage front in porous media imaged by neutron radiography

NASA Astrophysics Data System (ADS)

Hoogland, Frouke; Lehmann, Peter; Moebius, Franziska; Vontobel, Peter; Or, Dani

2013-04-01

Drainage from porous media is a highly dynamic process involving the motion of a displacement front with rapid pore scale interfacial jumps and phase entrapment, but also a more gradual host of liquid redistribution processes in the unsaturated region behind the front. Depending on the velocity of the drainage process, liquid properties and the permeability of the porous medium, redistribution lingers long after the main drainage process is stopped, until gravity and capillary forces regain equilibrium. The rapid and often highly inertial Haines jumps at the drainage front challenge the validity of Buckingham-Darcy law and thus representation of the process based on the foundation of Richards equation. To quantify front displacement and liquid reconfiguration and to test validity of Richards equation with respect to fast drainage dynamics, we carried out drainage experiments by withdrawing water from the bottom of initially saturated sand-filled Hele-Shaw cells at constant water flux (2.6 or 13.1 mm/minute). Water content distribution and evolution of drainage front were measured with neutron radiography at spatial and temporal resolutions of 0.1 mm and 3 seconds, respectively. Water pressure was measured above and below the front using pressure transducers and a tensiometer. After the pump was stopped (at a front depth around 100 mm), capillary pressure values in the unsaturated region (above the front) gradually converged to a new equilibrium. The pressure signal in the saturated region below the front reflected viscous losses during flow that were relaxed when the pump stopped. During pressure relaxation water was redistributed primarily downward in the unsaturated region. Pressure signals and dynamics of water content profiles for fast process (13.6 mm/minute) could not be reproduced with Richards equation based on hydraulic functions determined in preceding laboratory experiments. To explore if the deviations stem from inappropriate hydraulic functions we redefined them based on fitting the slow experiment (2.6 mm/min) and apply the optimized functions for the fast experiment. Finally we will discuss application of alternative formulation based on foam drainage equation to represent liquid redistribution dynamics behind the front.

Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions.

PubMed

Bley, Michael; Duvail, Magali; Guilbaud, Philippe; Dufrêche, Jean-François

2017-10-19

Herein, a new theoretical method is presented for predicting osmotic equilibria and activities, where a bulk liquid and its corresponding vapor phase are simulated by means of molecular dynamics using explicit polarization. Calculated time-averaged number density profiles provide the amount of evaporated molecules present in the vapor phase and consequently the vapor-phase density. The activity of the solvent and the corresponding osmotic coefficient are determined by the vapor density at different solute concentrations with respect to the reference vapor density of the pure solvent. With the extended Debye-Hückel equation for the activity coefficient along with the corresponding Gibbs-Duhem relation, the activity coefficients of the solutes are calculated by fitting the osmotic coefficients. A simple model based on the combination of Poisson processes and Maxwell-Boltzmann velocity distributions is introduced to interpret statistical phenomena observed during the simulations, which are related to evaporation and recondensation. This method is applied to aqueous dysprosium nitrate [Dy(NO 3 ) 3 ] solutions at different concentrations. The obtained densities of the liquid bulk and the osmotic and activity coefficients are in good agreement with the experimental results for concentrated and saturated solutions. Density profiles of the liquid-vapor interface at different concentrations provide detailed insight into the spatial distributions of all compounds.

Phase transitions of a water overlayer on charged graphene: from electromelting to electrofreezing.

PubMed

Zhu, Xueyan; Yuan, Quanzi; Zhao, Ya-Pu

2014-05-21

We show by using molecular dynamics simulations that a water overlayer on charged graphene experiences first-order ice-to-liquid (electromelting), and then liquid-to-ice (electrofreezing) phase transitions with the increase of the charge value. Corresponding to the ice-liquid-ice transition, the variations of the order parameters indicate an order-disorder-order transition. The key to this novel phenomenon is the surface charge induced change of the orientations of water dipoles, which leads to the change of the water-water interactions from being attractive to repulsive at a critical charge value qc. To further uncover how the orientations of water dipoles influence the interaction strength between water molecules, a theoretical model considering both the Coulomb and van der Waals interactions is established. The results show that with the increase of the charge value, the interaction strength between water molecules decreases below qc, then increases above qc. These two inverse processes lead to electromelting and electrofreezing, respectively. Combining this model with the Eyring equation, the diffusion coefficient is obtained, the variation of which is in qualitative agreement with the simulation results. Our findings not only expand our knowledge of the graphene-water interface, but related analyses could also help recognize the controversial role of the surface charge or electric field in promoting phase transitions of water.

Critical behavior of phase interfaces in porous media: Analysis of scaling properties with the use of noncoherent and coherent light

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

Zimnyakov, D. A., E-mail: zimnykov@sgu.ru; Sadovoi, A. V.; Vilenskii, M. A.

2009-02-15

Image sequences of the surface of disordered layers of porous medium (paper) obtained under noncoherent and coherent illumination during capillary rise of a liquid are analyzed. As a result, principles that govern the critical behavior of the interface between liquid and gaseous phases during its pinning are established. By a cumulant analysis of speckle-modulated images of the surface and by the statistical analysis of binarized difference images of the surface under noncoherent illumination, it is shown that the macroscopic dynamics of the interface at the stage of pinning is mainly controlled by the power law dependence of the appearance ratemore » of local instabilities (avalanches) of the interface on the critical parameter, whereas the growth dynamics of the local instabilities is controlled by the diffusion of a liquid in a layer and weakly depends on the critical parameter. A phenomenological model is proposed for the macroscopic dynamics of the phase interface for interpreting experimental data. The values of critical indices are determined that characterize the samples under test within this model. These values are compared with the results of numerical simulation for discrete models of directed percolation corresponding to the Kardar-Parisi-Zhang equation.« less

A numerical framework for bubble transport in a subcooled fluid flow

NASA Astrophysics Data System (ADS)

Jareteg, Klas; Sasic, Srdjan; Vinai, Paolo; Demazière, Christophe

2017-09-01

In this paper we present a framework for the simulation of dispersed bubbly two-phase flows, with the specific aim of describing vapor-liquid systems with condensation. We formulate and implement a framework that consists of a population balance equation (PBE) for the bubble size distribution and an Eulerian-Eulerian two-fluid solver. The PBE is discretized using the Direct Quadrature Method of Moments (DQMOM) in which we include the condensation of the bubbles as an internal phase space convection. We investigate the robustness of the DQMOM formulation and the numerical issues arising from the rapid shrinkage of the vapor bubbles. In contrast to a PBE method based on the multiple-size-group (MUSIG) method, the DQMOM formulation allows us to compute a distribution with dynamic bubble sizes. Such a property is advantageous to capture the wide range of bubble sizes associated with the condensation process. Furthermore, we compare the computational performance of the DQMOM-based framework with the MUSIG method. The results demonstrate that DQMOM is able to retrieve the bubble size distribution with a good numerical precision in only a small fraction of the computational time required by MUSIG. For the two-fluid solver, we examine the implementation of the mass, momentum and enthalpy conservation equations in relation to the coupling to the PBE. In particular, we propose a formulation of the pressure and liquid continuity equations, that was shown to correctly preserve mass when computing the vapor fraction with DQMOM. In addition, the conservation of enthalpy was also proven. Therefore a consistent overall framework that couples the PBE and two-fluid solvers is achieved.

Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions.

PubMed

Biddle, John W; Singh, Rakesh S; Sparano, Evan M; Ricci, Francesco; González, Miguel A; Valeriani, Chantal; Abascal, José L F; Debenedetti, Pablo G; Anisimov, Mikhail A; Caupin, Frédéric

2017-01-21

One of the most promising frameworks for understanding the anomalies of cold and supercooled water postulates the existence of two competing, interconvertible local structures. If the non-ideality in the Gibbs energy of mixing overcomes the ideal entropy of mixing of these two structures, a liquid-liquid phase transition, terminated at a liquid-liquid critical point, is predicted. Various versions of the "two-structure equation of state" (TSEOS) based on this concept have shown remarkable agreement with both experimental data for metastable, deeply supercooled water and simulations of molecular water models. However, existing TSEOSs were not designed to describe the negative pressure region and do not account for the stability limit of the liquid state with respect to the vapor. While experimental data on supercooled water at negative pressures may shed additional light on the source of the anomalies of water, such data are very limited. To fill this gap, we have analyzed simulation results for TIP4P/2005, one of the most accurate classical water models available. We have used recently published simulation data, and performed additional simulations, over a broad range of positive and negative pressures, from ambient temperature to deeply supercooled conditions. We show that, by explicitly incorporating the liquid-vapor spinodal into a TSEOS, we are able to match the simulation data for TIP4P/2005 with remarkable accuracy. In particular, this equation of state quantitatively reproduces the lines of extrema in density, isothermal compressibility, and isobaric heat capacity. Contrary to an explanation of the thermodynamic anomalies of water based on a "retracing spinodal," the liquid-vapor spinodal in the present TSEOS continues monotonically to lower pressures upon cooling, influencing but not giving rise to density extrema and other thermodynamic anomalies.

Theoretical Foundation of Zisman's Empirical Equation for Wetting of Liquids on Solid Surfaces

ERIC Educational Resources Information Center

Zhu, Ruzeng; Cui, Shuwen; Wang, Xiaosong

2010-01-01

Theories of wetting of liquids on solid surfaces under the condition that van der Waals force is dominant are briefly reviewed. We show theoretically that Zisman's empirical equation for wetting of liquids on solid surfaces is a linear approximation of the Young-van der Waals equation in the wetting region, and we express the two parameters in…

Computational prediction of the refinement of oxide agglomerates in a physical conditioning process for molten aluminium alloy

NASA Astrophysics Data System (ADS)

Tong, M.; Jagarlapudi, S. C.; Patel, J. B.; Stone, I. C.; Fan, Z.; Browne, D. J.

2015-06-01

Physically conditioning molten scrap aluminium alloys using high shear processing (HSP) was recently found to be a promising technology for purification of contaminated alloys. HSP refines the solid oxide agglomerates in molten alloys, so that they can act as sites for the nucleation of Fe-rich intermetallic phases which can subsequently be removed by the downstream de-drossing process. In this paper, a computational modelling for predicting the evolution of size of oxide clusters during HSP is presented. We used CFD to predict the macroscopic flow features of the melt, and the resultant field predictions of temperature and melt shear rate were transferred to a population balance model (PBM) as its key inputs. The PBM is a macroscopic model that formulates the microscopic agglomeration and breakage of a population of a dispersed phase. Although it has been widely used to study conventional deoxidation of liquid metal, this is the first time that PBM has been used to simulate the melt conditioning process within a rotor/stator HSP device. We employed a method which discretizes the continuous profile of size of the dispersed phase into a collection of discrete bins of size, to solve the governing population balance equation for the size of agglomerates. A finite volume method was used to solve the continuity equation, the energy equation and the momentum equation. The overall computation was implemented mainly using the FLUENT module of ANSYS. The simulations showed that there is a relatively high melt shear rate between the stator and sweeping tips of the rotor blades. This high shear rate leads directly to significant fragmentation of the initially large oxide aggregates. Because the process of agglomeration is significantly slower than the breakage processes at the beginning of HSP, the mean size of oxide clusters decreases very rapidly. As the process of agglomeration gradually balances the process of breakage, the mean size of oxide clusters converges to a steady value. The model enables formulation of the quantitative relationship between the macroscopic flow features of liquid metal and the change of size of dispersed oxide clusters, during HSP. It predicted the variation in size of the dispersed phased with operational parameters (including the geometry and, particularly, the speed of the rotor), which is of direct use to experimentalists optimising the design of the HSP device and its implementation.

Evaluating BTEX concentration in soil using a simple one-dimensional vado zone model: application to a new fuel station in Valencia (Spain)

NASA Astrophysics Data System (ADS)

Rodrigo-Ilarri, Javier; Rodrigo-Clavero, María-Elena

2017-04-01

Specific studies of the impact of fuel spills on the vadose zone are currently required when trying to obtain the environmental permits for new fuel stations. The development of One-Dimensional mathematical models of fate and transport of BTEX on the vadose zone can therefore be used to understand the behavior of the pollutants under different scenarios. VLEACH - a simple One-Dimensional Finite Different Vadose Zone Leaching Model - uses an numerical approximation of the Millington Equation, a theoretical based model for gaseous diffusion in porous media. This equation has been widely used in the fields of soil physics and hydrology to calculate the gaseous or vapor diffusion in porous media. The model describes the movement of organic contaminants within and between three different phases: (1) as a solute dissolved in water, (2) as a gas in the vapor phase, and (3) as an absorbed compound in the soil phase. Initially, the equilibrium distribution of contaminant mass between liquid, gas and sorbed phases is calculated. Transport processes are then simulated. Liquid advective transport is calculated based on values defined by the user for infiltration and soil water content. The contaminant in the vapor phase migrates into or out of adjacent cells based on the calculated concentration gradients that exist between adjacent cells. After the mass is exchanged between the cells, the total mass in each cell is recalculated and re-equilibrated between the different phases. At the end of the simulation, (1) an overall area-weighted groundwater impact for the entire modeled area and (2) the concentration profile of BTEX on the vadose zone are calculated. This work shows the results obtained when applying VLEACH to analyze the contamination scenario caused by a BTEX spill coming from a set of future underground storage tanks located on a new fuel station in Aldaia (Valencia region - Spain).

Precise new shock temperatures in forsterite and in silicate liquids: phase transitions and heat capacity at high pressure

NASA Astrophysics Data System (ADS)

Asimow, P. D.; Fat'yanov, O. V.; Su, C.; Ma, X. J.

2017-12-01

Shock temperature measurements in transparent samples provide key constraints on the phase transitions and thermodynamic properties of materials at high pressure and temperature. Such measurements are necessary, for example, to allow equation of state measurements taken along the Hugoniot to be translated to P-V-T space. We have recently completed a detailed study of the accuracy and reproducibility of calibration of our 6-channel fast pyrometer. We have also introduced improved analysis procedures of the time-dependent multi-wavelength radiance signal that avoid the need for a greybody assumption and therefore have better precision than earlier results. This has motivated (a) renewed study of the shock temperature of forsterite in the superheating, partial melting, and complete melting regimes, (b) pre-heated diopside-anorthite glass shock temperature experiments for comparison to pre-heated silicate liquid equation of state results, and (c) new soda-lime glass shock temperature experiments. Single-crystal synthetic forsterite samples were shocked along (100) to pressures between 120 and 210 GPa on the Caltech two-stage light gas gun. Uncertainties on most results are 50 K. Results above the onset of partial melting at 130 GPa are consistent with Lyzenga and Ahrens (1980) data and show a low P-T slope consistent with a partial melting interval. Complete melting may occur, given sufficient time, at about 210 GPa. The experiment at 120-130 GPa is anomalous, showing two-wave structure and time- and wavelength-dependent scattering suggesting a subsolidus phase transition behind the shock front. The amount of super-heating, if any, is far smaller than claimed by Holland and Ahrens (1997). Steady radiation profiles, high emissivity, and consistency from channel to channel provide high precision (±40 K) in diopside-anorthite liquid shocked from just above the glass transition to high pressure. Temperatures are colder than expected for a model with constant heat capacity, providing direct evidence that multicomponent silicate liquids show a major increase in heat capacity in the P-T range appropriate to terrestrial magma oceans (<150 GPa, <5000 K).

A coupled chemo-thermo-hygro-mechanical model of concrete at high temperature and failure analysis

NASA Astrophysics Data System (ADS)

Li, Xikui; Li, Rongtao; Schrefler, B. A.

2006-06-01

A hierarchical mathematical model for analyses of coupled chemo-thermo-hygro-mechanical behaviour in concretes at high temperature is presented. The concretes are modelled as unsaturated deforming reactive porous media filled with two immiscible pore fluids, i.e. the gas mixture and the liquid mixture, in immiscible-miscible levels. The thermo-induced desalination process is particularly integrated into the model. The chemical effects of both the desalination and the dehydration processes on the material damage and the degradation of the material strength are taken into account. The mathematical model consists of a set of coupled, partial differential equations governing the mass balance of the dry air, the mass balance of the water species, the mass balance of the matrix components dissolved in the liquid phases, the enthalpy (energy) balance and momentum balance of the whole medium mixture. The governing equations, the state equations for the model and the constitutive laws used in the model are given. A mixed weak form for the finite element solution procedure is formulated for the numerical simulation of chemo-thermo-hygro-mechanical behaviours. Special considerations are given to spatial discretization of hyperbolic equation with non-self-adjoint operator nature. Numerical results demonstrate the performance and the effectiveness of the proposed model and its numerical procedure in reproducing coupled chemo-thermo-hygro-mechanical behaviour in concretes subjected to fire and thermal radiation.

Liquid-vapor phase relations in the Si-O system: A calorically constrained van der Waals-type model

NASA Astrophysics Data System (ADS)

Connolly, James A. D.

2016-09-01

This work explores the use of several van der Waals (vW)-type equations of state (EoS) for predicting vaporous phase relations and speciation in the Si-O system, with emphasis on the azeotropic boiling curve of SiO2-rich liquid. Comparison with the observed Rb and Hg boiling curves demonstrates that prediction accuracy is improved if the a-parameter of the EoS, which characterizes vW forces, is constrained by ambient pressure heat capacities. All EoS considered accurately reproduce metal boiling curve trajectories, but absent knowledge of the true critical compressibility factor, critical temperatures remain uncertain by ~500 K. The EoS plausibly represent the termination of the azeotropic boiling curve of silica-rich liquid by a critical point across which the dominant Si oxidation state changes abruptly from the tetravalent state characteristic of the liquid to the divalent state characteristic of the vapor. The azeotropic composition diverges from silica toward metal-rich compositions with increasing temperature. Consequently, silica boiling is divariant and atmospheric loss after a giant impact would enrich residual silicate liquids in reduced silicon. Two major sources of uncertainty in the boiling curve prediction are the heat capacity of silica liquid, which may decay during depolymerization from the near-Dulong-Petit limit heat capacity of the ionic liquid to value characteristic of the molecular liquid, and the unknown liquid affinity of silicon monoxide. Extremal scenarios for these uncertainties yield critical temperatures and compositions of 5200-6200 K and Si1.1O2-Si1.4O2. The lowest critical temperatures are marginally consistent with shock experiments and are therefore considered more probable.

Density functional theory of freezing of a system of highly elongated ellipsoidal oligomer solutions

NASA Astrophysics Data System (ADS)

Dwivedi, Shikha; Mishra, Pankaj

2017-05-01

We have used the density functional theory of freezing to study the liquid crystalline phase behavior of a system of highly elongated ellipsoidal conjugated oligomers dispersed in three different solvents namely chloroform, toluene and their equimolar mixture. The molecules are assumed to interact via solvent-implicit coarse-grained Gay-Berne potential. Pair correlation functions needed as input in the density functional theory have been calculated using the Percus-Yevick (PY) integral equation theory. Considering the isotropic and nematic phases, we have calculated the isotropic-nematic phase transition parameters and presented the temperature-density and pressure-temperature phase diagrams. Different solvent conditions are found not only to affect the transition parameters but also determine the capability of oligomers to form nematic phase in various thermodynamic conditions. In principle, our results are verifiable through computer simulations.

Pressurization of a Flightweight, Liquid Hydrogen Tank: Evaporation & Condensation at a Liquid/Vapor Interface

NASA Technical Reports Server (NTRS)

Stewart, Mark E. M.

2017-01-01

This paper presents an analysis and simulation of evaporation and condensation at a motionless liquid/vapor interface. A 1-D model equation, emphasizing heat and mass transfer at the interface, is solved in two ways, and incorporated into a subgrid interface model within a CFD simulation. Simulation predictions are compared with experimental data from the CPST Engineering Design Unit tank, a cryogenic fluid management test tank in 1-g. The numerical challenge here is the physics of the liquid/vapor interface; pressurizing the ullage heats it by several degrees, and sets up an interfacial temperature gradient that transfers heat to the liquid phase-the rate limiting step of condensation is heat conducted through the liquid and vapor. This physics occurs in thin thermal layers O(1 mm) on either side of the interface which is resolved by the subgrid interface model. An accommodation coefficient of 1.0 is used in the simulations which is consistent with theory and measurements. This model is predictive of evaporation/condensation rates, that is, there is no parameter tuning.

Partial liquid-penetration inside a deep trench by film flowing over it

NASA Astrophysics Data System (ADS)

Nguyen, Phuc-Khanh; Dimakopoulos, Yiannis; Tsamopoulos, John

2014-11-01

Liquid film flow along substrates featuring a deep trench may not wet the trench floor, but create a second gas-liquid interface inside the trench. The liquid penetration inside the trench depends on the location and shape of this inner interface. The penetration increases by decreasing the two three-phase contact lines between the inner interface and the two side-walls or the flow rate and depends on the liquid properties. This partial-penetration is studied by employing the Galerkin / finite element method to solve the two-dimensional steady-state Navier-Stokes equations in a physical domain that is adaptively remeshed. Multiple branches of steady solutions connected via turning points are revealed by pseudo arc-length continuation. Flow hysteresis may occur in a certain range of liquid penetration depth, when the interaction of the two interfaces changes qualitatively. This induces an abrupt jump of penetration distance and deformation amplitude of the outer interface. Work supported by the General Secretariat of Research & Technology of Greece through the program ``Excellence'' (Grant No. 1918) in the framework ``Education and Lifelong Learning'' co-funded by the ESF.

Preconditioned steepest descent methods for some nonlinear elliptic equations involving p-Laplacian terms

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

Feng, Wenqiang, E-mail: wfeng1@vols.utk.edu; Salgado, Abner J., E-mail: asalgad1@utk.edu; Wang, Cheng, E-mail: cwang1@umassd.edu

We describe and analyze preconditioned steepest descent (PSD) solvers for fourth and sixth-order nonlinear elliptic equations that include p-Laplacian terms on periodic domains in 2 and 3 dimensions. The highest and lowest order terms of the equations are constant-coefficient, positive linear operators, which suggests a natural preconditioning strategy. Such nonlinear elliptic equations often arise from time discretization of parabolic equations that model various biological and physical phenomena, in particular, liquid crystals, thin film epitaxial growth and phase transformations. The analyses of the schemes involve the characterization of the strictly convex energies associated with the equations. We first give a generalmore » framework for PSD in Hilbert spaces. Based on certain reasonable assumptions of the linear pre-conditioner, a geometric convergence rate is shown for the nonlinear PSD iteration. We then apply the general theory to the fourth and sixth-order problems of interest, making use of Sobolev embedding and regularity results to confirm the appropriateness of our pre-conditioners for the regularized p-Lapacian problems. Our results include a sharper theoretical convergence result for p-Laplacian systems compared to what may be found in existing works. We demonstrate rigorously how to apply the theory in the finite dimensional setting using finite difference discretization methods. Numerical simulations for some important physical application problems – including thin film epitaxy with slope selection and the square phase field crystal model – are carried out to verify the efficiency of the scheme.« less

Preconditioned steepest descent methods for some nonlinear elliptic equations involving p-Laplacian terms

NASA Astrophysics Data System (ADS)

Feng, Wenqiang; Salgado, Abner J.; Wang, Cheng; Wise, Steven M.

2017-04-01

We describe and analyze preconditioned steepest descent (PSD) solvers for fourth and sixth-order nonlinear elliptic equations that include p-Laplacian terms on periodic domains in 2 and 3 dimensions. The highest and lowest order terms of the equations are constant-coefficient, positive linear operators, which suggests a natural preconditioning strategy. Such nonlinear elliptic equations often arise from time discretization of parabolic equations that model various biological and physical phenomena, in particular, liquid crystals, thin film epitaxial growth and phase transformations. The analyses of the schemes involve the characterization of the strictly convex energies associated with the equations. We first give a general framework for PSD in Hilbert spaces. Based on certain reasonable assumptions of the linear pre-conditioner, a geometric convergence rate is shown for the nonlinear PSD iteration. We then apply the general theory to the fourth and sixth-order problems of interest, making use of Sobolev embedding and regularity results to confirm the appropriateness of our pre-conditioners for the regularized p-Lapacian problems. Our results include a sharper theoretical convergence result for p-Laplacian systems compared to what may be found in existing works. We demonstrate rigorously how to apply the theory in the finite dimensional setting using finite difference discretization methods. Numerical simulations for some important physical application problems - including thin film epitaxy with slope selection and the square phase field crystal model - are carried out to verify the efficiency of the scheme.

High temperature normal phase liquid chromatography of aromatic hydrocarbons on bare zirconia.

PubMed

Paproski, Richard E; Liang, Chen; Lucy, Charles A

2011-11-04

The normal phase HPLC behavior of a bare zirconia column was studied at temperatures up to 200 °C using a hexane mobile phase. The use of elevated column temperatures significantly decreased the retention of twenty five aromatic model compounds according to the van't Hoff equation (>30-fold decrease for some compounds). Large improvements in peak shape, efficiency (>2.2-fold), aromatic group-type selectivity, and column re-equilibration times (>5-fold) were obtained at elevated temperatures. The thermal decomposition of two polar nitrogen compounds (indole and carbazole) was observed in a hexane/dichloromethane mobile phase at temperatures greater than 100 °C. The first order decomposition of carbazole was studied in further detail. Copyright © 2011 Elsevier B.V. All rights reserved.

Chemically reactive species in liquids generated by atmospheric-pressure plasmas and their roles in plasma medicine

NASA Astrophysics Data System (ADS)

Hamaguchi, Satoshi

2013-07-01

Plasmas whose gas temperatures are close to room temperature may be generated in ambient air or a gas at atmospheric pressure with the use of low-frequency high voltage or low-power radio-frequency (RF) or microwave power applied to electrodes. Such plasmas can serve as a powerful source of free radicals and/or chemically reactive species that arise from atoms and molecules of the ambient gas. Recently use of such plasmas for medical purposes has attracted much attention as they can be implemented in possible medical devices that can cause blood coagulation, heal wounds, facilitate angiogenesis, sterilize surgical devices as well as living tissues without harming healthy cells, and selectively inactivate cancer cells. Especially of interest among reactive species generated by atmospheric-pressure plasmas (APP) are reactive oxygen species (ROS) and reactive nitrogen species (RNS) that are generated in liquid phase. Since most living tissues and cells are immersed in liquids (such as blood or culture media), reactive species generated by APPs in the gas phase are transported to the liquid phase and possibly converted to different types of reactive species therein before causing some influence on the tissues or cells. In this study, the rate equations are solved to evaluate concentrations of various reactive species in pure water that are originated by plasma reactions in atmosphere and possible effects of such species (including ROS/RNS) on living tissues and cells are discussed.

Infrared spectroscopic studies of the conformation in ethyl alpha-haloacetates in the vapor, liquid and solid phases.

PubMed

Jassem, Naserallah A; El-Bermani, Muhsin F

2010-07-01

Infrared spectra of ethyl alpha-fluoroacetate, ethyl alpha-chloroacetate, ethyl alpha-bromoacetate and ethyl alpha-iodoacetate have been measured in the solid, liquid and vapor phases in the region 4000-200 cm(-1). Vibrational frequency assignment of the observed bands to the appropriate modes of vibration was made. Calculations at DFT B3LYP/6-311+G** level, Job: conformer distribution, using Spartan program '08, release 132 was made to determine which conformers exist in which molecule. The results indicated that the first compound exists as an equilibrium mixture of cis and trans conformers and the other three compounds exist as equilibrium mixtures of cis and gauche conformers. Enthalpy differences between the conformers have been determined experimentally for each compound and for every phase. The values indicated that the trans of the first compound is more stable in the vapor phase, while the cis is the more stable in both the liquid and solid phases. In the other three compounds the gauche is more stable in the vapor and liquid phases, while the cis conformer is the more stable in the solid phase for each of the second and third compound, except for ethyl alpha-iodoacetate, the gauche conformer is the more stable over the three phases. Molar energy of activation Ea and the pseudo-thermodynamic parameters of activation DeltaH(double dagger), DeltaS(double dagger) and DeltaG(double dagger) were determined in the solid phase by applying Arrhenius equation; using bands arising from single conformers. The respective E(a) values of these compounds are 5.1+/-0.4, 6.7+/-0.1, 7.5+/-1.3 and 12.0+/-0.6 kJ mol(-1). Potential energy surface calculations were made at two levels; for ethyl alpha-fluoroacetate and ethyl alpha-chloroacetate; the calculations were established at DFT B3LYP/6-311+G** level and for ethyl alpha-bromoacetate and ethyl alpha-iodoacetate at DFT B3LYP/6-311G* level. The results showed no potential energy minimum exists for the gauche conformer in ethyl alpha-fluoroacetate. Copyright 2010 Elsevier B.V. All rights reserved.

Towards a mulitphase equation of state of Carbon from first principles

NASA Astrophysics Data System (ADS)

Correa, Alfredo; Benedict, Lorin; Schwegler, Eric

2007-03-01

Ab initio molecular dynamics and electronic structure calculation had become one of the most useful tools to investigate properties of materials. Unfortunately these atomistic detailed results are rarely reused in calculations at a higher level of description, such as fluid dynamics and finite elements calculations. In this talk we present a concrete example showing the way that first principles results can be expressed in a way that is useful for hydrodynamics calculations, in particular we show how to build a analytic equation of state for Carbon that involves solid (diamond and BC8) and liquid phases. Applications of this newly obtained equation of state will be presented. This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/Lawrence Livermore National Laboratory under contract no. W-7405-Eng-48.

Nonequilibrium Second-Order Phase Transition in a Cooper-Pair Insulator.

PubMed

Doron, A; Tamir, I; Mitra, S; Zeltzer, G; Ovadia, M; Shahar, D

2016-02-05

In certain disordered superconductors, upon increasing the magnetic field, superconductivity terminates with a direct transition into an insulating phase. This phase is comprised of localized Cooper pairs and is termed a Cooper-pair insulator. The current-voltage characteristics measured in this insulating phase are highly nonlinear and, at low temperatures, exhibit abrupt current jumps. Increasing the temperature diminishes the jumps until the current-voltage characteristics become continuous. We show that a direct correspondence exists between our system and systems that undergo an equilibrium, second-order, phase transition. We illustrate this correspondence by comparing our results to the van der Waals equation of state for the liquid-gas mixture. We use the similarities to identify a critical point where an out of equilibrium second-order-like phase transition occurs in our system. Approaching the critical point, we find a power-law behavior with critical exponents that characterizes the transition.

Liquid gallium-lead mixture phase diagram, surface tension near the critical mixing point, and prewetting transition.

PubMed

Osman, S M; Grosdidier, B; Ali, I; Abdellah, A Ben

2013-06-01

Quite recently, we reported a semianalytical equation of state (EOS) for the Ga-Pb alloy [Phys. Rev. B 78, 024205 (2008)], which was based on the first-order perturbation theory of fluid mixtures, within the simplified random phase approximation, in conjunction with the Grosdidier et al. model pair potentials for Ga-Ga and Pb-Pb with a suitable nonadditive pair potential between Ga-Pb unlike pairs. In the present work, we employ the present EOS to calculate the Ga-Pb phase diagram along the immiscibility gap region. The accuracy of the EOS is tested by consulting the empirical binodal curve. A statistical-mechanical-based theory for the surface tension is employed to obtain an analytical expression for the alloy surface tension. We calculated the surface tension along the bimodal curve and at extreme conditions of temperatures and pressures. The surface tension exhibits reasonably well the prewetting transition of Pb atoms at the surface of the Ga-rich liquid alloy and could qualitatively explain the prewetting phenomena occurring in the Ga-rich side of the phase diagram. The predicted prewetting line and wetting temperature qualitatively agree with the empirical measurements.

Droplet evaporation and combustion in a liquid-gas multiphase system

NASA Astrophysics Data System (ADS)

Muradoglu, Metin; Irfan, Muhammad

2017-11-01

Droplet evaporation and combustion in a liquid-gas multiphase system are studied computationally using a front-tracking method. One field formulation is used to solve the flow, energy and species equations with suitable jump conditions. Both phases are assumed to be incompressible; however, the divergence-free velocity field condition is modified to account for the phase change at the interface. Both temperature and species gradient driven phase change processes are simulated. Extensive validation studies are performed using the benchmark cases: The Stefan and the sucking interface problems, d2 law and wet bulb temperature comparison with the psychrometric chart values. The phase change solver is then extended to incorporate the burning process following the evaporation as a first step towards the development of a computational framework for spray combustion. We used detailed chemistry, variable transport properties and ideal gas behaviour for a n-heptane droplet combustion; the chemical kinetics being handled by the CHEMKIN. An operator-splitting approach is used to advance temperature and species mass fraction in time. The numerical results of the droplet burning rate, flame temperature and flame standoff ratio show good agreement with the experimental and previous numeric.

Interfacial area transport of steam-water two-phase flow in a vertical annulus at elevated pressures

NASA Astrophysics Data System (ADS)

Ozar, Basar

Analysis of accident scenarios in nuclear reactors are done by using codes such as TRACE and RELAP5. Large oscillations in the core void fraction are observed in calculations of advanced passive light water reactors (ALWRs), especially during the low pressure long-term cooling phase. These oscillations are attributed to be numerical in nature and served to limit the accuracy as well as the credibility of the calculations. One of the root causes of these unphysical oscillations is determined to be flow regime transitions caused by the usage of static flow regime maps. The interfacial area transport equation was proposed earlier in order to address these issues. Previous research successfully developed the foundation of the interfacial area transport equation and the experimental techniques needed for the measurement of interfacial area, bubble diameters and velocities. In the past, an extensive database has been then generated for adiabatic air-water conditions in vertical upward and downward bubbly-churn turbulent flows in pipes. Using this database, mechanistic models for the creation (bubble breakup) and destruction (bubble coalescence) of interfacial area have been developed for the bubblyslug flow regime transition. However, none of these studies investigated the effect of phase change. To address this need, a heated annular test section was designed and constructed. The design relied on a three level scaling approach: geometric scaling; hydrodynamic scaling; thermal scaling. The test section consisted of a heated and unheated section in order to study the sub-cooled boiling and bulk condensation/flashing and evaporation phenomena, respectively. Steam-water two-phase flow tests were conducted under sub-cooled boiling conditions in the heated section and with sub-cooled/super-heated bulk liquid in the unheated section. The modeling of interfacial area transport equation with phase change effects was introduced and discussed. Constitutive relations, which took phase change effects into account, for interfacial area transport equation were proposed and implemented. Effects of these constitutive relations on the prediction capability of the transport equation were discussed.

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.

Quasiclassical Theory of Spin Dynamics in Superfluid ^3He: Kinetic Equations in the Bulk and Spin Response of Surface Majorana States

NASA Astrophysics Data System (ADS)

Silaev, M. A.

2018-06-01

We develop a theory based on the formalism of quasiclassical Green's functions to study the spin dynamics in superfluid ^3He. First, we derive kinetic equations for the spin-dependent distribution function in the bulk superfluid reproducing the results obtained earlier without quasiclassical approximation. Then, we consider spin dynamics near the surface of fully gapped ^3He-B-phase taking into account spin relaxation due to the transitions in the spectrum of localized fermionic states. The lifetimes of longitudinal and transverse spin waves are calculated taking into account the Fermi-liquid corrections which lead to a crucial modification of fermionic spectrum and spin responses.

Analysis of Multicomponent Adsorption Close to a Dew Point.

PubMed

Shapiro; Stenby

1998-10-15

We develop the potential theory of multicomponent adsorption close to a dew point. The approach is based on an asymptotic adsorption equation (AAE) which is valid in a vicinity of the dew point. By this equation the thickness of the liquid film is expressed through thermodynamic characteristics of the bulk phase. The AAE makes it possible to study adsorption in the regions of both the normal and the retrograde condensation. A simple correlation of the Kelvin radius for capillary condensation and the thickness of the adsorbed film is established. Numerical testing shows good agreement between the AAE and the direct calculations, even if the mixture is not close to a dew point. Copyright 1998 Academic Press.

NMR lineshape equations for hindered methyl group: a comparison of the semi-classical and quantum mechanical models

NASA Astrophysics Data System (ADS)

Bernatowicz, P.; Szymański, S.

2003-09-01

The semiclassical and quantum mechanical NMR lineshape equations for a hindered methyl group are compared. In both the approaches, the stochastic dynamics can be interpreted in terms of a progressive symmetrization of the spin density matrix. However, the respective ways of achieving the same limiting symmetry can be remarkably different. From numerical lineshape simulations it is inferred that in the regime of intermediate exchange, where the conventional theory predicts occurrence of a single Lorentzian, the actual spectrum can have nontrivial features. This observation may open new perspectives in the search for nonclassical effects in the stochastic behavior of methyl groups in liquid-phase NMR.

a Marker-Based Eulerian-Lagrangian Method for Multiphase Flow with Supersonic Combustion Applications

NASA Astrophysics Data System (ADS)

Fan, Xiaofeng; Wang, Jiangfeng

2016-06-01

The atomization of liquid fuel is a kind of intricate dynamic process from continuous phase to discrete phase. Procedures of fuel spray in supersonic flow are modeled with an Eulerian-Lagrangian computational fluid dynamics methodology. The method combines two distinct techniques and develops an integrated numerical simulation method to simulate the atomization processes. The traditional finite volume method based on stationary (Eulerian) Cartesian grid is used to resolve the flow field, and multi-component Navier-Stokes equations are adopted in present work, with accounting for the mass exchange and heat transfer occupied by vaporization process. The marker-based moving (Lagrangian) grid is utilized to depict the behavior of atomized liquid sprays injected into a gaseous environment, and discrete droplet model 13 is adopted. To verify the current approach, the proposed method is applied to simulate processes of liquid atomization in supersonic cross flow. Three classic breakup models, TAB model, wave model and K-H/R-T hybrid model, are discussed. The numerical results are compared with multiple perspectives quantitatively, including spray penetration height and droplet size distribution. In addition, the complex flow field structures induced by the presence of liquid spray are illustrated and discussed. It is validated that the maker-based Eulerian-Lagrangian method is effective and reliable.

Impact of Metal Droplets: A Numerical Approach to Solidification

NASA Astrophysics Data System (ADS)

Koldeweij, Robin; Mandamparambil, Rajesh; Lohse, Detlef

2016-11-01

Layer-wise deposition of material to produce complex products is a subject of increasing technological relevance. Subsequent deposition of droplets is one of the possible 3d printing technologies to accomplish this. The shape of the solidified droplet is crucial for product quality. We employ the volume-of-fluid method (in the form of the open-source code Gerris) to study liquid metal (in particular tin) droplet impact. Heat transfer has been implemented based on the enthalpy approach for the liquid-solid phase. Solidification is modeled by adding a sink term to the momentum equations, reducing Navier-Stokes to Darcy's law for high solid fraction. Good agreement is found when validating the results against experimental data. We then map out a phase diagram in which we distinguish between solidification behavior based on Weber and Stefan number. In an intermediate impact regime impact, solidification due to a retracting phase occurs. In this regime the maximum spreading diameter almost exclusively depends on Weber number. Droplet shape oscillations lead to a broad variation of the morphology of the solidified droplet and determine the final droplet height. TNO.

Analytical solutions of mushy layer equations describing directional solidification in the presence of nucleation

NASA Astrophysics Data System (ADS)

Alexandrov, Dmitri V.; Ivanov, Alexander A.; Alexandrova, Irina V.

2018-01-01

The processes of particle nucleation and their evolution in a moving metastable layer of phase transition (supercooled liquid or supersaturated solution) are studied analytically. The transient integro-differential model for the density distribution function and metastability level is solved for the kinetic and diffusionally controlled regimes of crystal growth. The Weber-Volmer-Frenkel-Zel'dovich and Meirs mechanisms for nucleation kinetics are used. We demonstrate that the phase transition boundary lying between the mushy and pure liquid layers evolves with time according to the following power dynamic law: , where Z1(t)=βt7/2 and Z1(t)=βt2 in cases of kinetic and diffusionally controlled scenarios. The growth rate parameters α, β and ε are determined analytically. We show that the phase transition interface in the presence of crystal nucleation and evolution propagates slower than in the absence of their nucleation. This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

Growth and Interaction of Colloid Nuclei

NASA Astrophysics Data System (ADS)

Lam, Michael-Angelo; Khusid, Boris; Meyer, William; Kondic, Lou

2017-11-01

We study evolution of colloid systems under zero-gravity conditions. In particular, we focus on the regime where there is a coexistence between a liquid and a solid state. Under zero gravity, the dominating process in the bulk of the fluid phase and the solid phase is diffusion. At the moving solid/liquid interface, osmotic pressure is balanced by surface tension, as well as balancing fluxes (conservation of mass) with the kinematics of nuclei growth (Wilson-Frenkel law). Due to the highly nonlinear boundary condition at the moving boundary, care has to be taken when performing numerical simulations. In this work, we present a nonlinear model for colloid nuclei growth. Numerical simulations using a finite volume method are compared with asymptotic analysis of the governing equation and experimental results for nuclei growth. Novel component in our numerical simulations is the inclusion of nonlinear (collective) diffusion terms that depend on the chemical potentials of the colloid in the solid and fluid phase. The results include growth and dissolution of a single colloidal nucleus, as well as evolution of multiple interacting nuclei. Supported by NASA Grant No. NNX16AQ79G.

Interfacial Properties and Mechanisms Dominating Gas Hydrate Cohesion and Adhesion in Liquid and Vapor Hydrocarbon Phases.

PubMed

Hu, Sijia; Koh, Carolyn A

2017-10-24

The interfacial properties and mechanisms of gas hydrate systems play a major role in controlling their interparticle and surface interactions, which is desirable for nearly all energy applications of clathrate hydrates. In particular, preventing gas hydrate interparticle agglomeration and/or particle-surface deposition is critical to the prevention of gas hydrate blockages during the exploration and transportation of oil and gas subsea flow lines. These agglomeration and deposition processes are dominated by particle-particle cohesive forces and particle-surface adhesive force. In this study, we present the first direct measurements on the cohesive and adhesive forces studies of the CH 4 /C 2 H 6 gas hydrate in a liquid hydrocarbon-dominated system utilizing a high-pressure micromechanical force (HP-MMF) apparatus. A CH 4 /C 2 H 6 gas mixture was used as the gas hydrate former in the model liquid hydrocarbon phase. For the cohesive force baseline test, it was found that the addition of liquid hydrocarbon changed the interfacial tension and contact angle of water in the liquid hydrocarbon compared to water in the gas phase, resulting in a force of 23.5 ± 2.5 mN m -1 at 3.45 MPa and 274 K for a 2 h annealing time period in which hydrate shell growth occurs. It was observed that the cohesive force was inversely proportional to the annealing time, whereas the force increased with increasing contact time. For a longer contact time (>12 h), the force could not be measured because the two hydrate particles adhered permanently to form one large particle. The particle-surface adhesive force in the model liquid hydrocarbon was measured to be 5.3 ± 1.1 mN m -1 under the same experimental condition. Finally, with a 1 h contact time, the hydrate particle and the carbon steel (CS) surface were sintered together and the force was higher than what could be measured by the current apparatus. A possible mechanism is presented in this article to describe the effect of contact time on the particle-particle cohesive force based on the capillary liquid bridge model. A model adapted from the capillary liquid bridge equation has been used to predict the particle-particle cohesive force as a function of contact time, showing close agreement with the experimental data. By comparing the cohesive forces results from gas hydrates for both gas and liquid bulk phases, the surface free energy of a hydrate particle was calculated and found to dominate the changes in the interaction forces with different continuous bulk phases.

The chemical (not mechanical) paradigm of thermodynamics of colloid and interface science.

PubMed

Kaptay, George

2018-06-01

In the most influential monograph on colloid and interfacial science by Adamson three fundamental equations of "physical chemistry of surfaces" are identified: the Laplace equation, the Kelvin equation and the Gibbs adsorption equation, with a mechanical definition of surface tension by Young as a starting point. Three of them (Young, Laplace and Kelvin) are called here the "mechanical paradigm". In contrary it is shown here that there is only one fundamental equation of the thermodynamics of colloid and interface science and all the above (and other) equations of this field follow as its derivatives. This equation is due to chemical thermodynamics of Gibbs, called here the "chemical paradigm", leading to the definition of surface tension and to 5 rows of equations (see Graphical abstract). The first row is the general equation for interfacial forces, leading to the Young equation, to the Bakker equation and to the Laplace equation, etc. Although the principally wrong extension of the Laplace equation formally leads to the Kelvin equation, using the chemical paradigm it becomes clear that the Kelvin equation is generally incorrect, although it provides right results in special cases. The second row of equations provides equilibrium shapes and positions of phases, including sessile drops of Young, crystals of Wulff, liquids in capillaries, etc. The third row of equations leads to the size-dependent equations of molar Gibbs energies of nano-phases and chemical potentials of their components; from here the corrected versions of the Kelvin equation and its derivatives (the Gibbs-Thomson equation and the Freundlich-Ostwald equation) are derived, including equations for more complex problems. The fourth row of equations is the nucleation theory of Gibbs, also contradicting the Kelvin equation. The fifth row of equations is the adsorption equation of Gibbs, and also the definition of the partial surface tension, leading to the Butler equation and to its derivatives, including the Langmuir equation and the Szyszkowski equation. Positioning the single fundamental equation of Gibbs into the thermodynamic origin of colloid and interface science leads to a coherent set of correct equations of this field. The same provides the chemical (not mechanical) foundation of the chemical (not mechanical) discipline of colloid and interface science. Copyright © 2018 Elsevier B.V. All rights reserved.

Phase Equilibrium Investigation on 2-Phenylethanol in Binary and Ternary Systems: Influence of High Pressure on Density and Solid-Liquid Phase Equilibrium.

PubMed

Domańska, Urszula; Królikowski, Marek; Wlazło, Michał; Więckowski, Mikołaj

2018-05-30

Ionic liquids (ILs) are important new solvents proposed for applications in different separation processes. Herein, an idea of possible use of high pressure in a general strategy of production of 2-phenylethanol (PEA) is discussed. In this work, we present the influence of pressure on the density in binary systems of {1-hexyl-1-methylpyrrolidynium bis{(trifluoromethyl)sulfonyl}imide, [HMPYR][NTf 2 ], or 1-dodecyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide, [DoMIM][NTf 2 ] + PEA} in a wide range of temperatures (298.15-348.15 K) and pressures (0.1-40 MPa). The densities at ambient and high pressures are measured to present the physicochemical properties of the ILs used in the process of separation of PEA from aqueous phase. The Tait equation was used for the correlation of density of one-component and two-component systems as a function of mole fraction, temperature, and pressure. The influence of pressure is not significant. These systems exhibit mainly negative molar excess volumes, V E . The solid-liquid phase equilibrium (SLE) of [DoMIM][NTf 2 ] in PEA at atmospheric pressure was measured and compared to the SLE high-pressure results. Additionally, the ternary liquid-liquid phase equilibrium (LLE) at ambient pressure in the {[DoMIM][NTf 2 ] (1) + PEA (2) + water (3)} at temperature T = 308.15 K was investigated. The solubility of water in the [DoMIM][NTf 2 ] is quite high in comparison with that measured by us earlier for ILs ( x 3 = 0.403) at T = 308.15 K, which results in not very successful average selectivity of extraction of PEA from the aqueous phase. The [DoMIM][NTf 2 ] has shown strong interaction with PEA without the immiscibility region. The ternary system revealed Treybal's type phase equilibrium in which two partially miscible binaries ([DoMIM][NTf 2 ] + water) and (PEA + water) exist. From the results of LLE in the ternary system, the selectivity and the solute distribution ratio of separation of water/PEA were calculated and compared to the results obtained for the ILs measured earlier by us. The popular NRTL model was used to correlate the experimental tie-lines in ternary LLE. These results may help in a new technological project of "in situ" extraction of PEA from aqueous phase during the biosynthesis.

Thermodynamic and kinetic characterization of polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography.

PubMed

Howerton, Samuel B; McGuffin, Victoria L

2003-07-15

The retention of six polycyclic aromatic hydrocarbons (PAHs) was characterized by reversed-phase liquid chromatography. The PAHs were detected by laser-induced fluorescence at four points along an optically transparent capillary column. The profiles were characterized in space and time using an exponentially modified Gaussian equation. The resulting parameters were used to calculate the retention factors, as well as the concomitant changes in molar enthalpy and molar volume, for each PAH on monomeric (2.7 micromol/m2) and polymeric (5.4 micromol/m2) octadecylsilica. The changes in molar enthalpy become more exothermic as ring number increases and as annelation structure becomes less condensed. The changes in molar volume become more negative as ring number increases for the planar PAHs, but are positive for the nonplanar solutes. In addition, the rate constants, as well as the concomitant activation enthalpy and activation volume, are calculated for the first time. The kinetic data demonstrate that many of the PAHs exhibit very fast transitions between the mobile and stationary phases. The transition state is very high in energy, and the activation enthalpies and volumes become greater as ring number increases and as annelation structure becomes less condensed. The changes in thermodynamic and kinetic behavior are much more pronounced for the polymeric phase than for the monomeric phase.

Dancing drops over vibrating substrates

NASA Astrophysics Data System (ADS)

Borcia, Rodica; Borcia, Ion Dan; Helbig, Markus; Meier, Martin; Egbers, Christoph; Bestehorn, Michael

2017-04-01

We study the motion of a liquid drop on a solid plate simultaneously submitted to horizontal and vertical harmonic vibrations. The investigation is done via a phase field model earlier developed for describing static and dynamic contact angles. The density field is nearly constant in every bulk region (ρ = 1 in the liquid phase, ρ ≈ 0 in the vapor phase) and varies continuously from one phase to the other with a rapid but smooth variation across the interfaces. Complicated explicit boundary conditions along the interface are avoided and captured implicitly by gradient terms of ρ in the hydrodynamic basic equations. The contact angle θ is controlled through the density at the solid substrate ρ S , a free parameter varying between 0 and 1 [R. Borcia, I.D. Borcia, M. Bestehorn, Phys. Rev. E 78, 066307 (2008)]. We emphasize the swaying and the spreading modes, earlier theoretically identified by Benilov and Billingham via a shallow-water model for drops climbing uphill along an inclined plane oscillating vertically [E.S. Benilov, J. Billingham, J. Fluid Mech. 674, 93 (2011)]. The numerical phase field simulations will be completed by experiments. Some ways to prevent the release of the dancing drops along a hydrophobic surface into the gas atmosphere are also discussed in this paper.

The dynamic two-fluid model OLGA; Theory and application

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

Bendiksen, K.H.; Maines, D.; Moe, R.

1991-05-01

Dynamic two-fluid models have found a wide range of application in the simulation of two-phase-flow systems, particularly for the analysis of steam/water flow in the core of a nuclear reactor. Until quite recently, however, very few attempts have been made to use such models in the simulation of two-phase oil and gas flow in pipelines. This paper presents a dynamic two-fluid model, OLGA, in detail, stressing the basic equations and the two-fluid models applied. Predictions of steady-state pressure drop, liquid hold-up, and flow-regime transitions are compared with data from the SINTEF Two-Phase Flow Laboratory and from the literature. Comparisons withmore » evaluated field data are also presented.« less

Liquid-liquid transition in ST2 water

NASA Astrophysics Data System (ADS)

Liu, Yang; Palmer, Jeremy C.; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

2012-12-01

We use the weighted histogram analysis method [S. Kumar, D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M. Rosenberg, J. Comput. Chem. 13, 1011 (1992), 10.1002/jcc.540130812] to calculate the free energy surface of the ST2 model of water as a function of density and bond-orientational order. We perform our calculations at deeply supercooled conditions (T = 228.6 K, P = 2.2 kbar; T = 235 K, P = 2.2 kbar) and focus our attention on the region of bond-orientational order that is relevant to disordered phases. We find a first-order transition between a low-density liquid (LDL, ρ ≈ 0.9 g/cc) and a high-density liquid (HDL, ρ ≈ 1.15 g/cc), confirming our earlier sampling of the free energy surface of this model as a function of density [Y. Liu, A. Z. Panagiotopoulos, and P. G. Debenedetti, J. Chem. Phys. 131, 104508 (2009), 10.1063/1.3229892]. We demonstrate the disappearance of the LDL basin at high pressure and of the HDL basin at low pressure, in agreement with independent simulations of the system's equation of state. Consistency between directly computed and reweighted free energies, as well as between free energy surfaces computed using different thermodynamic starting conditions, confirms proper equilibrium sampling. Diffusion and structural relaxation calculations demonstrate that equilibration of the LDL phase, which exhibits slow dynamics, is attained in the course of the simulations. Repeated flipping between the LDL and HDL phases in the course of long molecular dynamics runs provides further evidence of a phase transition. We use the Ewald summation with vacuum boundary conditions to calculate long-ranged Coulombic interactions and show that conducting boundary conditions lead to unphysical behavior at low temperatures.

Attachment of composite porous supra-particles to air-water and oil-water interfaces: theory and experiment.

PubMed

Paunov, Vesselin N; Al-Shehri, Hamza; Horozov, Tommy S

2016-09-29

We developed and tested a theoretical model for the attachment of fluid-infused porous supra-particles to a fluid-liquid interface. We considered the wetting behaviour of agglomerated clusters of particles, typical of powdered materials dispersed in a liquid, as well as of the adsorption of liquid-infused colloidosomes at the liquid-fluid interface. The free energy of attachment of a composite spherical porous supra-particle made from much smaller aggregated spherical particles to the oil-water interface was calculated. Two cases were considered: (i) a water-filled porous supra-particle adsorbed at the oil-water interface from the water phase, and, (ii) an oil-filled porous supra-particle adsorbed at the oil-water interface from the oil-phase. We derived equations relating the three-phase contact angle of the smaller "building block" particles and the contact angle of the liquid-infused porous supra-particles. The theory predicts that the porous supra-particle contact angle attached at the liquid interface strongly depends on the type of fluid infused in the particle pores and the fluid phase from which it approaches the liquid interface. We tested the theory by using millimetre-sized porous supra-particles fabricated by evaporation of droplets of polystyrene latex suspension on a pre-heated super-hydrophobic surface, followed by thermal annealing at the glass transition temperature. Such porous particles were initially infused with water or oil and approached to the oil-water interface from the infusing phase. The experiment showed that when attaching at the hexadecane-water interface, the porous supra-particles behaved as hydrophilic when they were pre-filled with water and hydrophobic when they were pre-filled with hexadecane. The results agree with the theoretically predicted contact angles for the porous composite supra-particles based on the values of the contact angles of their building block latex particles measured with the Gel Trapping Technique. The experimental data for the attachment of porous supra particles to the air-water interface from both air and water also agree with the theoretical model. This study gives important insights about how porous particles and particle aggregates attach to the oil-water interface in Pickering emulsions and the air-water surface in particle-stabilised aqueous foams relevant in ore flotation and a range of cosmetic, pharmaceutical, food, home and personal care formulations.

Optical and Transport Properties of Energetic Materials

NASA Astrophysics Data System (ADS)

Choi, Chang Sun

1990-01-01

The densities of Hydroxyl ammonium nitrate (HAN) based fast reacting liquids were measured as a function of pressure (up to 4.83 kbars) at several temperatures and the results of density measurements were fit to the Tait equation. Also the shear viscosities of this liquid were measured as a function of both pressure and temperature. The free volume model was applied to explain behavior of the shear viscosity with the assumption that only the reference temperature (T_0) in the Fulcher (1925), WLF (Williams, Landel, and Ferry) and Angell equations depends on pressure. The general relation to predict viscosity of this liquid at any temperature and pressure was derived and the difference between expected and measured values are about 5%. The phase diagrams of the HAN solution, Triethanol ammonium nitrate (TEAN) solution and LP-1845 were obtained through Differential Scanning Calorimetry (DSC) measurements. The TEAN solution has a eutectic temperature in the vicinity of 260^circK. The measured phase diagrams are in good agreement with the calculated phase diagrams. The TEAN solutions show a large supercooling effect. Some phase separation was observed in the TEAN solutions and this separation was believed to be due to eutectic composition of the TEAN solution. The expected freezing temperature of LP-1845 was almost the same with the calculated T_0 from the viscosity data. Raman spectra from the HAN solution, TEAN solution and LP-1845 were measured. Every peak in the spectra was assigned. These solutions show various interactions, such as ion-ion pairing and ion-water interaction. The strongest peak was a NO_3^- symmetric stretch mode at 1050 cm^{-1}. The time correlation functions were calculated from the Raman spectra of the 1050 cm^{-1} peak. The correlation time, which can be calculated from the linewidth, become shorter with decreasing temperatures and with increasing concentrations. The Kubo's stochastic theory explains the correlation functions very well if the solution is relatively dilute. The pressure dependence of the reaction rate was estimated by using the density data and Raman peak shift data.

Current Status on the use of Parallel Computing in Turbulent Reacting Flow Computations Involving Sprays, Monte Carlo PDF and Unstructured Grids. Chapter 4

NASA Technical Reports Server (NTRS)

Raju, M. S.

1998-01-01

The state of the art in multidimensional combustor modeling as evidenced by the level of sophistication employed in terms of modeling and numerical accuracy considerations, is also dictated by the available computer memory and turnaround times afforded by present-day computers. With the aim of advancing the current multi-dimensional computational tools used in the design of advanced technology combustors, a solution procedure is developed that combines the novelty of the coupled CFD/spray/scalar Monte Carlo PDF (Probability Density Function) computations on unstructured grids with the ability to run on parallel architectures. In this approach, the mean gas-phase velocity and turbulence fields are determined from a standard turbulence model, the joint composition of species and enthalpy from the solution of a modeled PDF transport equation, and a Lagrangian-based dilute spray model is used for the liquid-phase representation. The gas-turbine combustor flows are often characterized by a complex interaction between various physical processes associated with the interaction between the liquid and gas phases, droplet vaporization, turbulent mixing, heat release associated with chemical kinetics, radiative heat transfer associated with highly absorbing and radiating species, among others. The rate controlling processes often interact with each other at various disparate time 1 and length scales. In particular, turbulence plays an important role in determining the rates of mass and heat transfer, chemical reactions, and liquid phase evaporation in many practical combustion devices.

An Evaluation of Liquid and Two-Phase Cooling Techniques for Use in Electrical Machinery.

DTIC Science & Technology

1984-12-01

equations (3.5) & (3.6) k Thermal conductivity L Condenser length m Mass flow rate b Nu Nusselt number P Pressure Pr Prandtl number Q Heat-transfer rate...IRI finned condenser (with axially-straight or helical fins), or 4. use an internally-grooved condenser . Marto [17] presents a detailed discussion of...the appropriate models for the first two cases. For example, for rotating truncated-cone condensers , Ballback [28] performed a Nusselt -type analysis

Introduction to the Physics of the Cryosphere

NASA Astrophysics Data System (ADS)

Sandells, Melody; Flocco, Daniela

2014-11-01

Introduction to the Physics of the Cryosphere is intended for graduates with a numerical sciences background, particularly those who are heading towards postgraduate study or are generally interested in environmental physics. Conservation equations underpin the physics encompassed in this book, although the interesting part comes in how the necessary variables and boundary conditions are defined to be able to simulate changes in the cryosphere. Phase changes between ice, liquid water and water vapour also come into play.

The Hugoniot adiabat of crystalline copper based on molecular dynamics simulation and semiempirical equation of state

NASA Astrophysics Data System (ADS)

Gubin, S. A.; Maklashova, I. V.; Mel'nikov, I. N.

2018-01-01

The molecular dynamics (MD) method was used for prediction of properties of copper under shock-wave compression and clarification of the melting region of crystal copper. The embedded atom potential was used for the interatomic interaction. Parameters of Hugonoit adiabats of solid and liquid phases of copper calculated by the semiempirical Grüneisen equation of state are consistent with the results of MD simulations and experimental data. MD simulation allows to visualize the structure of cooper on the atomistic level. The analysis of the radial distribution function and the standard deviation by MD modeling allows to predict the melting area behind the shock wave front. These MD simulation data are required to verify the wide-range equation of state of metals. The melting parameters of copper based on MD simulations and semiempirical equations of state are consistent with experimental and theoretical data, including the region of the melting point of copper.

LM-research opportunities and activities at Beer-Sheva

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

Lesin, S.

1996-06-01

Energy conversion concepts based on liquid metal (LM) magnetohydrodynamic (MHD) technology was intensively investigated at the Center for MHD Studies (CMHDS), in the Ben-Gurion University of the Negev in Israel. LMMHD energy conversion systems operate in a closed cycle as follows: heat intended for conversion into electricity is added to a liquid metal contained in a closed loop of pipes. The liquid metal is mixed with vapor or gas introduced from outside so that a two-phase mixture is formed. The gaseous phase performs a thermodynamic cycle, converting a certain amount of heat into mechanical energy of the liquid metal. Thismore » energy is converted into electrical power as the metal flows across a magnetic field in the MHD channel. Those systems where the expanding thermodynamic fluid performs work against gravitational forces (natural circulation loops) and using heavy liquid metals are named ETGAR systems. A number of different heavy-metal facilities have been specially constructed and tested with fluid combinations of mercury and steam, mercury and nitrogen, mercury and freon, lead-bismuth and steam, and lead and steam. Since the experimental investigation of such flows is a very difficult task and all the known measurment methods are incomplete and not fully reliable, a variety of experimental approaches have been developed. In most experiments, instantaneous pressure distribution along the height of the upcomer were measured and the average void fraction was calculated numerically using the one-dimensional equation for the two-phase flow. The research carried out at the CMHDS led to significant improvements in the characterization of the two-phase phenomena expected in the riser of ETGAR systems. One of the most important outcomes is the development of a new empirical correlation which enables the reliable prediction of the velocity ratio between the LM and the steam (slip), the friction factor, as well as of the steam void fraction distribution along the riser.« less

Rho-Isp Revisited and Basic Stage Mass Estimating for Launch Vehicle Conceptual Sizing Studies

NASA Technical Reports Server (NTRS)

Kibbey, Timothy P.

2015-01-01

The ideal rocket equation is manipulated to demonstrate the essential link between propellant density and specific impulse as the two primary stage performance drivers for a launch vehicle. This is illustrated by examining volume-limited stages such as first stages and boosters. This proves to be a good approximation for first-order or Phase A vehicle design studies for solid rocket motors and for liquid stages, except when comparing to hydrogen-fueled stages. A next-order mass model is developed that is able to model the mass differences between hydrogen-fueled and other stages. Propellants considered range in density from liquid methane to inhibited red fuming nitric acid. Calculated comparisons are shown for solid rocket boosters, liquid first stages, liquid upper stages, and a balloon-deployed single-stage-to-orbit concept. The derived relationships are ripe for inclusion in a multi-stage design space exploration and optimization algorithm, as well as for single-parameter comparisons such as those shown herein.

Isentropic compression of liquid metals near the melt line

NASA Astrophysics Data System (ADS)

Seagle, Christopher; Porwitzky, Andrew

2017-06-01

A series of experiments designed to study the liquid metal response to isentropic compression have been conducted at Sandia's Z Pulsed Power Facility. Cerium and Tin have been shock melted by driving a quasi-ballistic flyer into the samples followed by a ramp compression wave generated by an increased driving magnetic field. The sound speed of the liquid metals has been investigated with the purpose of exploring possible solidification on ramp compression. Additional surface sensitive diagnostics have been employed to search for signatures of solidification at the window interface. Results of these experiments will be discussed in relation to the existing equation of state models and phase diagrams for these materials as well as future plans for exploring the response of liquid metals near the melt line. Sandia National Laboratories is a multi-mission 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.

Solubility modeling of refrigerant/lubricant mixtures

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

Michels, H.H.; Sienel, T.H.

1996-12-31

A general model for predicting the solubility properties of refrigerant/lubricant mixtures has been developed based on applicable theory for the excess Gibbs energy of non-ideal solutions. In our approach, flexible thermodynamic forms are chosen to describe the properties of both the gas and liquid phases of refrigerant/lubricant mixtures. After an extensive study of models for describing non-ideal liquid effects, the Wohl-suffix equations, which have been extensively utilized in the analysis of hydrocarbon mixtures, have been developed into a general form applicable to mixtures where one component is a POE lubricant. In the present study we have analyzed several POEs wheremore » structural and thermophysical property data were available. Data were also collected from several sources on the solubility of refrigerant/lubricant binary pairs. We have developed a computer code (NISC), based on the Wohl model, that predicts dew point or bubble point conditions over a wide range of composition and temperature. Our present analysis covers mixtures containing up to three refrigerant molecules and one lubricant. The present code can be used to analyze the properties of R-410a and R-407c in mixtures with a POE lubricant. Comparisons with other models, such as the Wilson or modified Wilson equations, indicate that the Wohl-suffix equations yield more reliable predictions for HFC/POE mixtures.« less

Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide

NASA Astrophysics Data System (ADS)

Weck, Philippe F.; Cochrane, Kyle R.; Root, Seth; Lane, J. Matthew D.; Shulenburger, Luke; Carpenter, John H.; Sjostrom, Travis; Mattsson, Thomas R.; Vogler, Tracy J.

2018-03-01

The shock Hugoniot for full-density and porous CeO2 was investigated in the liquid regime using ab initio molecular dynamics (AIMD) simulations with Erpenbeck's approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled by carrying out NVT simulations for isotherms between 6000 and 100 000 K and densities ranging from ρ =2.5 to 20 g /cm3 . The impact of on-site Coulomb interaction corrections +U on the equation of state (EOS) obtained from AIMD simulations was assessed by direct comparison with results from standard density functional theory simulations. Classical molecular dynamics (CMD) simulations were also performed to model atomic-scale shock compression of larger porous CeO2 models. Results from AIMD and CMD compression simulations compare favorably with Z-machine shock data to 525 GPa and gas-gun data to 109 GPa for porous CeO2 samples. Using results from AIMD simulations, an accurate liquid-regime Mie-Grüneisen EOS was built for CeO2. In addition, a revised multiphase SESAME-type EOS was constrained using AIMD results and experimental data generated in this work. This study demonstrates the necessity of acquiring data in the porous regime to increase the reliability of existing analytical EOS models.

Modeling the [NTf2] pyridinium ionic liquids family and their mixtures with the soft statistical associating fluid theory equation of state.

PubMed

Oliveira, M B; Llovell, F; Coutinho, J A P; Vega, L F

2012-08-02

In this work, the soft statistical associating fluid theory (soft-SAFT) equation of state (EoS) has been used to provide an accurate thermodynamic characterization of the pyridinium-based family of ionic liquids (ILs) with the bis(trifluoromethylsulfonyl)imide anion [NTf(2)](-). On the basis of recent molecular simulation studies for this family, a simple molecular model was proposed within the soft-SAFT EoS framework. The chain length value was transferred from the equivalent imidazolium-based ILs family, while the dispersive energy and the molecular parameters describing the cation-anion interactions were set to constant values for all of the compounds. With these assumptions, an appropriate set of molecular parameters was found for each compound fitting to experimental temperature-density data at atmospheric pressure. Correlations for the nonconstant parameters (describing the volume of the IL) with the molecular weight were established, allowing the prediction of the parameters for other pyridiniums not included in the fitting. Then, the suitability of the proposed model and its optimized parameters were tested by predicting high-pressure densities and second-order thermodynamic derivative properties such as isothermal compressibilities of selected [NTf(2)] pyridinium ILs, in a large range of thermodynamic conditions. The surface tension was also provided using the density gradient theory coupled to the soft-SAFT equation. Finally, the soft-SAFT EoS was applied to describe the phase behavior of several binary mixtures of [NTf(2)] pyridinium ILs with carbon dioxide, sulfur dioxide, and water. In all cases, a temperature-independent binary parameter was enough to reach quantitative agreement with the experimental data. The description of the solubility of CO(2) in these ILs also allowed identification of a relation between the binary parameter and the molecular weight of the ionic liquid, allowing the prediction of the CO(2) + C(12)py[NTf(2)] mixture. The good agreement with the experimental data shows the excellent ability of the soft-SAFT EoS to describe the thermophysical properties of ILs as well as their phase behavior. Results prove that this equation of state can be a valuable tool to assist the design of ILs (in what concerns cation and anion selection) in order to obtain ILs with the desired properties and, consequently, enhancing their potential industrial applications.

Multiphysics Modelling of Sodium Sulfur Battery

NASA Astrophysics Data System (ADS)

Mason, Jerry Hunter

Due to global climate change and the desire to decrease greenhouse gas emissions, large scale energy storage has become a critical issue. Renewable energy sources such as wind and solar will not be a viable energy source unless the storage problem is solved. One of the practical and cost effective solutions for this problem is sodium sulfur batteries. These batteries are comprised of liquid electrode materials suspended in porous media and operate at relatively high temperatures (>300°C). The sodium anode and the sulfur/sodium-polysulfide cathode are separated by a solid electrolyte made of beta-alumina or NASICON material. Due to the use of porous materials in the electrodes, capillary pressure and the combination of capillary action and gravity become important. Capillary pressure has a strong dependence on the wetting phase (liquid electrode material) saturation; therefore sharp concentration gradients can occur between the inert gas and the electrode liquid, especially within the cathode. These concentration gradients can have direct impacts on the electrodynamics of the battery as they may produce areas of high electrical potential variation, which can decrease efficiency and even cause failures. Then, thermal management also becomes vital since the electrochemistry and material properties are sensitive to temperature gradients. To investigate these phenomena in detail and to attempt to improve upon battery design a multi-dimensional, multi-phase code has been developed and validated in this study. Then a porous media flow model is implemented. Transport equations for charge, mass and heat are solved in a time marching fashion using finite volume method. Material properties are calculated and updated as a function of time. The porous media model is coupled with the continuity equation and a separate diffusion equation for the liquid sodium in the melt. The total mass transport model is coupled with charge transport via Faraday's law. Results show that overpotential is significantly higher in the porous region of the cathode as was predicted by models in the literature. Overpotential is also high on the electrolyte surface and wall. Alternative electrode configurations with high resistive layers recommended by previous researchers also produce areas of high potential gradient. New electrode designs including conductivity gradients and porous media property variations are simulated and compared to previous designs and then recommendations are made for optimum cell operating conditions.

Study of the high-pressure helium phase diagram using molecular dynamics

NASA Astrophysics Data System (ADS)

Koci, L.; Ahuja, R.; Belonoshko, A. B.; Johansson, B.

2007-01-01

The rich occurrence of helium and hydrogen in space makes their properties highly interesting. By means of molecular dynamics (MD), we have examined two interatomic potentials for 4He. Both potentials are demonstrated to reproduce high-pressure solid and liquid equation of state (EOS) data. The EOS, solid-solid transitions and melting at high pressures (P) were studied using a two-phase method. The Buckingham potential shows a good agreement with theoretical and experimental EOS, but does not reproduce experimental melting data. The Aziz potential shows a perfect match with theoretical melting data. We conclude that there is a stable body-centred-cubic (bcc) phase for 4He at temperatures (T) above 340 K and pressures above 22 GPa for the Buckingham potential, whereas no bcc phase is found for the Aziz potential in the applied PT range.

Phase change alloy viscosities down to T{sub g} using Adam-Gibbs-equation fittings to excess entropy data: A fragile-to-strong transition

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

Wei, Shuai, E-mail: shuai.wei@asu.edu; Department of Materials Science and Engineering, University of Arizona, Tucson, Arizona 85712; Lucas, Pierre

2015-07-21

A striking anomaly in the viscosity of Te{sub 85}Ge{sub 15} alloys noted by Greer and coworkers from the work of Neumann et al. is reminiscent of the equally striking comparison of liquid tellurium and water anomalies documented long ago by Kanno et al. In view of the power laws that are used to fit the data on water, we analyze the data on Te{sub 85}Ge{sub 15} using the Speedy-Angell power-law form, and find a good account with a singularity T{sub s} only 25 K below the eutectic temperature. However, the heat capacity data in this case are not diverging, but insteadmore » exhibit a sharp maximum like that observed in fast cooling in the Molinero-Moore model of water. Applying the Adam-Gibbs viscosity equation to these calorimetric data, we find that there must be a fragile-to-strong liquid transition at the heat capacity peak temperature, and then predict the 'strong' liquid course of the viscosity down to T{sub g} at 406 K (403.6 K at 20 K min{sup −1} in this study). Since crystallization can be avoided by moderately fast cooling in this case, we can check the validity of the extrapolation by making a direct measurement of fragility at T{sub g}, using differential scanning calorimetric techniques, and then comparing with the value from the extrapolated viscosity at T{sub g}. The agreement is encouraging, and prompts discussion of relations between water and phase change alloy anomalies.« less

Method for Predicting Hypergolic Mixture Flammability Limits

DTIC Science & Technology

2017-02-01

liquid phase, in the gas phase, at the liquid / liquid interface and at the gas / liquid interface during hypergolic ignition and the interactions...of what happens in the liquid phase, in the gas phase, at the liquid / liquid interface and at the gas / liquid interface during hypergolic ignition...and the interactions of all these phases. The ignition happens in the gas -phase but products formed here and there (in the liquid phase or at

Coupling of Plasmas and Liquids

NASA Astrophysics Data System (ADS)

Lindsay, Alexander David

Plasma-liquids have exciting applications to several important socioeconomic areas, including agriculture, water treatment, and medicine. To realize their application potential, the basic physical and chemical phenomena of plasma-liquid systems must be better understood. Additionally, system designs must be optimized in order to maximize fluxes of critical plasma species to the liquid phase. With objectives to increase understanding of these systems and optimize their applications, we have performed both comprehensive modeling and experimental work. To date, models of plasma-liquids have focused on configurations where diffusion is the dominant transport process in both gas and liquid phases. However, convection plays a key role in many popular plasma source designs, including jets, corona discharges, and torches. In this dissertation, we model momentum, heat, and neutral species mass transfer in a convection-dominated system based on a corona discharge. We show that evaporative cooling produced by gas-phase convection can lead to a significant difference between gas and liquid phase bulk temperatures. Additionally, convection induced in the liquid phase by the gas phase flow substantially increases interfacial mass transfer of hydrophobic species like NO and NO2. Finally, liquid kinetic modeling suggests that concentrations of highly reactive species like OH and ONOOH are several orders of magnitude higher at the interface than in the solution bulk. Subsequent modeling has focused on coupling discharge physics with species transport at and through the interface. An assumption commonly seen in the literature is that interfacial loss coefficients of charged species like electrons are equal to unity. However, there is no experimental evidence to either deny or support this assumption. Without knowing the true interfacial behavior of electrons, we have explored the effects on key plasma-liquid variables of varying interfacial parameters like the electron and energy surface loss coefficients. Within a reasonable range for these parameters, we have demonstrated that the electron density on the gas phase side of the interface can vary by orders of magnitude. Significant effects can also be seen on the gas phase interfacial electron energy. Electron density and energy will play important roles in determining gas phase chemistry in more complex future models; this will in turn feed back into the liquid phase chemistry. To remove this uncertainty in interfacial behavior, we recommend finer scale atomistic or molecular dynamics simulations. Efficient coupling of the highly non-linear discharge physics equations to liquid transport required creation of a new simulation code named Zapdos, built on top of the MOOSE framework. The operation and capabilities of the code are described in this work. Moreover, changes made to the MOOSE framework allowing coupling of physics across subdomain boundaries, necessary for plasma-liquid coupling, are also detailed. In the latter half of this work, we investigate experimental optimization and characterization of plasma-liquid interactions surrounding a unique very high frequency (VHF) plasma discharge. Several geometric configurations are considered. In the most promising set-up, the discharge is pointed upwards and water is pumped through the source's inner conductor until it forms a milimeter thick water layer on top of the powered electrode. This maximizes the amount of charged and neutral species flux received by the aqueous phase as well as the amount of water vapor created in the gas phase. Additionally, the configuration eliminates electrode damage by providing an infinitely renewable liquid surface layer. The presence of large amounts of water vapor and OH radicals is confirmed by optical emission and broadband absorption spectroscopy. Characterization of liquid phase species like NO-3 , NO-2 , and H2O2 is carried out through ion chromatography (IC) and colorimetric measurements. After detailing the design and characterization of our plasma-liquid systems, we illustrate their applications to plant fertilization and wastewater disinfection. In a four-week collaborative experiment with the NCSU greenhouse, plants that received plasma-treated water grew significantly larger than plants that received tap water. This is directly attributable to the approximately hundred mg/L of NO-3 dissolved into solution by the plasma. The VHF source also proved effective at removing several aqueous contaminants designated harmful to humans by the EPA. Air plasma treatment of solutions contaminated with 1,4-dioxane showed log reduction times competitive with other advanced oxidative processes (AOP). Argon treatment of dixoane was an order of magnitude more effective in terms of log reduction time, although the associated costs are significantly higher. Perfluorooctanesulfonic acid (PFOS) proved resistant to several VHF design iterations. However, the water electrode design introduced in the passage above achieved a log reduction in low level PFOS concentrations over the course of twenty five minutes, suggesting that it may be viable as an advanced technology for degradation of persistent perfluorinated compounds. (Abstract shortened by ProQuest.).

The investigation of contact line effect on nanosized droplet wetting behavior with solid temperature condition

NASA Astrophysics Data System (ADS)

Haegon, Lee; Joonsang, Lee

2017-11-01

In many multi-phase fluidic systems, there are essentially contact interfaces including liquid-vapor, liquid-solid, and solid-vapor phase. There is also a contact line where these three interfaces meet. The existence of these interfaces and contact lines has a considerable impact on the nanoscale droplet wetting behavior. However, recent studies have shown that Young's equation does not accurately represent this behavior at the nanoscale. It also emphasized the importance of the contact line effect.Therefore, We performed molecular dynamics simulation to imitate the behavior of nanoscale droplets with solid temperature condition. And we find the effect of solid temperature on the contact line motion. Furthermore, We figure out the effect of contact line force on the wetting behavior of droplet according to the different solid temperature condition. With solid temperature condition variation, the magnitude of contact line friction decreases significantly. We also divide contact line force by effect of bulk liquid, interfacial tension, and solid surface. This work was also supported by the National Research Foundation of Korea (NRF) Grant funded by the Korean Government (MSIP) (No. 2015R1A5A1037668) and BrainKorea21plus.

Mathematical modeling of two phase stratified flow in a microchannel with curved interface

NASA Astrophysics Data System (ADS)

Dandekar, Rajat; Picardo, Jason R.; Pushpavanam, S.

2017-11-01

Stratified or layered two-phase flows are encountered in several applications of microchannels, such as solvent extraction. Assuming steady, unidirectional creeping flow, it is possible to solve the Stokes equations by the method of eigenfunctions, provided the interface is flat and meets the wall with a 90 degree contact angle. However, in reality the contact angle depends on the pair of liquids and the material of the channel, and differs significantly from 90 degrees in many practical cases. For unidirectional flow, this implies that the interface is a circular arc (of constant curvature). We solve this problem within the framework of eigenfunctions, using the procedure developed by Shankar. We consider two distinct cases: (a) the interface meets the wall with the equilibrium contact angle; (b) the interface is pinned by surface treatment of the walls, so that the flow rates determine the apparent contact angle. We show that the contact angle appreciably affects the velocity profile and the volume fractions of the liquids, while limiting the range of flow rates that can be sustained without the interface touching the top/bottom walls. Non-intuitively, we find that the pressure drop is reduced when the more viscous liquid wets the wall.

Unconventional phases in quantum spin and pseudospin systems in two dimensional and three dimensional lattices

NASA Astrophysics Data System (ADS)

Xu, Cenke

Several examples of quantum spin systems and pseudo spin systems have been studied, and unconventional states of matters and phase transitions have been realized in all these systems under consideration. In the p +/- ip superconductor Josephson lattice and the p--band cold atomic system trapped in optical lattices, novel phases which behave similarly to 1+1 dimensional systems are realized, despite the fact that the real physical systems are in two or three dimensional spaces. For instance, by employing a spin-wave analysis together with a new duality transformation, we establish the existence and stability of a novel gapless "critical phase", which we refer to as a "bond algebraic liquid". This novel critical phase is analogous to the 1+1 dimensional algebraic boson liquid phase. The reason for the novel physics is that there is a quasilocal gauge symmetry in the effective low energy Hamiltonian. In a spin-1 system on the kagome lattice, and a hard-core boson system on the honeycomb lattice, the low energy physics is controlled by two components of compact U(1) gauge symmetries that emerge at low energy. Making use of the confinement nature of the 2+1 dimensional compact gauge theories and the powerful duality between gauge theories and height field theories, the crystalline phase diagrams are studied for both systems, and the transitions to other phases are also considered. These phase diagrams might be accessible in strongly correlated materials, or atomic systems in optical lattices. A novel quantum ground state of matter is realized in a bosonic model on three dimensional fcc lattice with emergent low energy excitations. The novel phase obtained is a stable gapless boson liquid phase, with algebraic boson density correlations. The stability of this phase is protected against the instanton effect and superfluidity by self-duality and large gauge symmetries on both sides of the duality. The gapless collective excitations of this phase closely resemble the graviton, although they have a soft w ˜ k2 dispersion relation. The dynamics of this novel phase is described by a new set of Maxwell's equations.

Shock-Ramp Loading of Tin and Aluminum

NASA Astrophysics Data System (ADS)

Seagle, Christopher; Davis, Jean; Martin, Matthew; Hanshaw, Heath

2013-06-01

Equation of state properties for materials off the principle Hugoniot and isentrope are currently poorly constrained. The ability to directly probe regions of phase space between the Hugoniot and isentrope under dynamic loading will greatly improve our ability to constrain equation of state properties under a variety of conditions and study otherwise inaccessible phase transitions. We have developed a technique at Sandia's Z accelerator to send a steady shock wave through a material under test, and subsequently ramp compress from the Hugoniot state. The shock-ramp experimental platform results in a unique loading path and enables probing of equation of state properties in regions of phase space otherwise difficult to access in dynamic experiments. A two-point minimization technique has been developed for the analysis of shock-ramp velocity data. The technique correctly accounts for the ``initial'' Hugoniot density of the material under test before the ramp wave arrives. Elevated quasi-isentropes have been measured for solid aluminum up to 1.4 Mbar and liquid tin up to 1.1 Mbar using the shock ramp technique. These experiments and the analysis of the resulting velocity profiles will be discussed. Sandia National Laboratories is a multi-program laboratory 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-AC04-94AL85.

Two types of nonlinear wave equations for diffractive beams in bubbly liquids with nonuniform bubble number density.

PubMed

Kanagawa, Tetsuya

2015-05-01

This paper theoretically treats the weakly nonlinear propagation of diffracted sound beams in nonuniform bubbly liquids. The spatial distribution of the number density of the bubbles, initially in a quiescent state, is assumed to be a slowly varying function of the spatial coordinates; the amplitude of variation is assumed to be small compared to the mean number density. A previous derivation method of nonlinear wave equations for plane progressive waves in uniform bubbly liquids [Kanagawa, Yano, Watanabe, and Fujikawa (2010). J. Fluid Sci. Technol. 5(3), 351-369] is extended to handle quasi-plane beams in weakly nonuniform bubbly liquids. The diffraction effect is incorporated by adding a relation that scales the circular sound source diameter to the wavelength into the original set of scaling relations composed of nondimensional physical parameters. A set of basic equations for bubbly flows is composed of the averaged equations of mass and momentum, the Keller equation for bubble wall, and supplementary equations. As a result, two types of evolution equations, a nonlinear Schrödinger equation including dissipation, diffraction, and nonuniform effects for high-frequency short-wavelength case, and a Khokhlov-Zabolotskaya-Kuznetsov equation including dispersion and nonuniform effects for low-frequency long-wavelength case, are derived from the basic set.

Effects of Space Environment on Flow and Concentration During Directional Solidification

NASA Technical Reports Server (NTRS)

Benjapiyaporn, C.; Timchenko, V.; Leonardi, E.; deVahlDavis, G.; deGroh, H. C., III

2000-01-01

A study of directional solidification of a weak binary alloy (specifically, Bi - 1 at% Sn) based on the fixed grid single domain approach is being undertaken. The enthalpy method is used to solve for the temperature field over the computational domain including both the solid and liquid phases; latent heat evolution is treated with the aid of an effective specific heat coefficient. A source term accounting for the release of solute into the liquid during solidification has been incorporated into the solute transport equation. The vorticity-stream function formulation is used to describe thermosolutal convection in the liquid region. In this paper we numerically investigate the effects of g-jitter on directional solidification. A background gravity of 1 micro-g has been assumed, and new results for the effects of periodic disturbances over a range of amplitudes and frequencies on solute field and segregation have been presented.

Combination of microscopic model and VoF-multiphase approach for numerical simulation of nodular cast iron solidification

NASA Astrophysics Data System (ADS)

Subasic, E.; Huang, C.; Jakumeit, J.; Hediger, F.

2015-06-01

The ongoing increase in the size and capacity of state-of-the-art wind power plants is highlighting the need to reduce the weight of critical components, such as hubs, main shaft bearing housings, gear box housings and support bases. These components are manufactured as nodular iron castings (spheroid graphite iron, or SGI). A weight reduction of up to 20% is achievable by optimizing the geometry to minimize volume, thus enabling significant downsizing of wind power plants. One method for enhancing quality control in the production of thick-walled SGI castings, and thus reducing tolerances and, consequently, enabling castings of smaller volume is via a casting simulation of mould filling and solidification based on a combination of microscopic model and VoF-multiphase approach. Coupled fluid flow with heat transport and phase transformation kinetics during solidification is described by partial differential equations and solved using the finite volume method. The flow of multiple phases is described using a volume of fluid approach. Mass conservation equations are solved separately for both liquid and solid phases. At the micro-level, the diffusion-controlled growth model for grey iron eutectic grains by Wetterfall et al. is combined with a growth model for white iron eutectic grains. The micro-solidification model is coupled with macro-transport equations via source terms in the energy and continuity equations. As a first step the methodology was applied to a simple geometry to investigate the impact of mould-filling on the grey-to-white transition prediction in nodular cast iron.

New Experimental Capabilities and Theoretical Insights of High Pressure Compression Waves

NASA Astrophysics Data System (ADS)

Orlikowski, Daniel; Nguyen, Jeffrey H.; Patterson, J. Reed; Minich, Roger; Martin, L. Peter; Holmes, Neil C.

2007-12-01

Currently there are three platforms that offer quasi-isentropic compression or ramp-wave compression (RWC): light-gas gun, magnetic flux (Z-pinch), and laser. We focus here on the light-gas gun technique and on some current theoretical insights from experimental data. An impedance gradient through the length of the impactor provides the pressure pulse upon impact to the subject material. Applications and results are given concerning high-pressure strength and the liquid-to-solid, phase transition of water giving its first associated phase fraction history. We also introduce the Korteweg-deVries-Burgers equation as a means to understand the evolution of these RWC waves as they propagate through the thickness of the subject material. This model equation has the necessary competition between non-linear, dispersion, and dissipation processes, which is shown through observed structures that are manifested in the experimental particle velocity histories. Such methodology points towards a possibility of quantifying dissipation, through which RWC experiments may be analyzed.

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

Das, Chandan K.; Singh, Jayant K., E-mail: jayantks@iitk.ac.in

Three-stage pseudo-supercritical transformation path and multiple-histogram reweighting technique are employed for the determination of solid-liquid coexistence of the Lennard-Jones (12-6) fluid, in a structureless cylindrical pore of radius, R, ranging from 4 to 20 molecular diameters. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid and liquid phases under confinement via one or more intermediate states without any first order phase transition among them. The thermodynamic melting temperature, T{sub m}, is found to oscillate for pore size, R < 8, which is in agreement with the behavior observed for the melting temperature in slit pores.more » However, T{sub m} for almost all pore sizes is less than the bulk case, which is contrary to the behavior seen for the slit pore. The oscillation in T{sub m} decays at around pore radius R = 8, and beyond that shift in the melting temperature with respect to the bulk case is in line with the prediction of the Gibbs-Thomson equation.« less

Effects of various assumptions on the calculated liquid fraction in isentropic saturated equilibrium expansions

NASA Technical Reports Server (NTRS)

Bursik, J. W.; Hall, R. M.

1980-01-01

The saturated equilibrium expansion approximation for two phase flow often involves ideal-gas and latent-heat assumptions to simplify the solution procedure. This approach is well documented by Wegener and Mack and works best at low pressures where deviations from ideal-gas behavior are small. A thermodynamic expression for liquid mass fraction that is decoupled from the equations of fluid mechanics is used to compare the effects of the various assumptions on nitrogen-gas saturated equilibrium expansion flow starting at 8.81 atm, 2.99 atm, and 0.45 atm, which are conditions representative of transonic cryogenic wind tunnels. For the highest pressure case, the entire set of ideal-gas and latent-heat assumptions are shown to be in error by 62 percent for the values of heat capacity and latent heat. An approximation of the exact, real-gas expression is also developed using a constant, two phase isentropic expansion coefficient which results in an error of only 2 percent for the high pressure case.

Effective diffusion coefficients of gas mixture in heavy oil under constant-pressure conditions

NASA Astrophysics Data System (ADS)

Li, Huazhou Andy; Sun, Huijuan; Yang, Daoyong

2017-05-01

We develop a method to determine the effective diffusion coefficient for each individual component of a gas mixture in a non-volatile liquid (e.g., heavy oil) at high pressures with compositional analysis. Theoretically, a multi-component one-way diffusion model is coupled with the volume-translated Peng-Robinson equation of state to quantify the mass transfer between gas and liquid (e.g., heavy oil). Experimentally, the diffusion tests have been conducted with a PVT setup for one pure CO2-heavy oil system and one C3H8-CO2-heavy oil system under constant temperature and pressure, respectively. Both the gas-phase volume and liquid-phase swelling effect are simultaneously recorded during the measurement. As for the C3H8-CO2-heavy oil system, the gas chromatography method is employed to measure compositions of the gas phase at the beginning and end of the diffusion measurement, respectively. The effective diffusion coefficients are then determined by minimizing the discrepancy between the measured and calculated gas-phase composition at the end of diffusion measurement. The newly developed technique can quantify the contributions of each component of mixture to the bulk mass transfer from gas into liquid. The effective diffusion coefficient of C3H8 in the C3H8-CO2 mixture at 3945 ± 20 kPa and 293.85 K, i.e., 18.19 × 10^{ - 10} {{m}}^{ 2} / {{s}}, is found to be much higher than CO2 at 3950 ± 18 kPa and 293.85 K, i.e., 8.68 × 10^{ - 10} {{m}}^{ 2} / {{s}}. In comparison with pure CO2, the presence of C3H8 in the C3H8-CO2 mixture contributes to a faster diffusion of CO2 from the gas phase into heavy oil and consequently a larger swelling factor of heavy oil.

Prediction of vapour-liquid and vapour-liquid-liquid equilibria of nitrogen-hydrocarbon mixtures used in J-T refrigerators

NASA Astrophysics Data System (ADS)

Narayanan, Vineed; Venkatarathnam, G.

2018-03-01

Nitrogen-hydrocarbon mixtures are widely used as refrigerants in J-T refrigerators operating with mixtures, as well as in natural gas liquefiers. The Peng-Robinson equation of state has traditionally been used to simulate the above cryogenic process. Multi parameter Helmholtz energy equations are now preferred for determining the properties of natural gas. They have, however, been used only to predict vapour-liquid equilibria, and not vapour-liquid-liquid equilibria that can occur in mixtures used in cryogenic mixed refrigerant processes. In this paper the vapour-liquid equilibrium of binary mixtures of nitrogen-methane, nitrogen-ethane, nitrogen-propane, nitrogen-isobutane and three component mixtures of nitrogen-methane-ethane and nitrogen-methane-propane have been studied with the Peng-Robinson and the Helmholtz energy equations of state of NIST REFPROP and compared with experimental data available in the literature.

Theory of inhomogeneous quantum systems. III. Variational wave functions for Fermi fluids

NASA Astrophysics Data System (ADS)

Krotscheck, E.

1985-04-01

We develop a general variational theory for inhomogeneous Fermi systems such as the electron gas in a metal surface, the surface of liquid 3He, or simple models of heavy nuclei. The ground-state wave function is expressed in terms of two-body correlations, a one-body attenuation factor, and a model-system Slater determinant. Massive partial summations of cluster expansions are performed by means of Born-Green-Yvon and hypernetted-chain techniques. An optimal single-particle basis is generated by a generalized Hartree-Fock equation in which the two-body correlations screen the bare interparticle interaction. The optimization of the pair correlations leads to a state-averaged random-phase-approximation equation and a strictly microscopic determination of the particle-hole interaction.

Analysis of rotary engine combustion processes based on unsteady, three-dimensional computations

NASA Technical Reports Server (NTRS)

Raju, M. S.; Willis, E. A.

1990-01-01

A new computer code was developed for predicting the turbulent and chemically reacting flows with sprays occurring inside of a stratified charge rotary engine. The solution procedure is based on an Eulerian Lagrangian approach where the unsteady, three-dimensional Navier-Stokes equations for a perfect gas mixture with variable properties are solved in generalized, Eulerian coordinates on a moving grid by making use of an implicit finite volume, Steger-Warming flux vector splitting scheme, and the liquid phase equations are solved in Lagrangian coordinates. Both the details of the numerical algorithm and the finite difference predictions of the combustor flow field during the opening of exhaust and/or intake, and also during fuel vaporization and combustion, are presented.

Analysis of rotary engine combustion processes based on unsteady, three-dimensional computations

NASA Technical Reports Server (NTRS)

Raju, M. S.; Willis, E. A.

1989-01-01

A new computer code was developed for predicting the turbulent, and chemically reacting flows with sprays occurring inside of a stratified charge rotary engine. The solution procedure is based on an Eulerian Lagrangian approach where the unsteady, 3-D Navier-Stokes equations for a perfect gas mixture with variable properties are solved in generalized, Eulerian coordinates on a moving grid by making use of an implicit finite volume, Steger-Warming flux vector splitting scheme, and the liquid phase equations are solved in Lagrangian coordinates. Both the details of the numerical algorithm and the finite difference predictions of the combustor flow field during the opening of exhaust and/or intake, and also during fuel vaporization and combustion, are presented.

Harmonic ultrasound fields through layered liquid media.

PubMed

Li, Yadong; Chen, Quan; Zagzebski, James

2004-02-01

Harmonic field generation through a layered liquid media is studied experimentally and theoretically. Lateral and axial beam profiles of the fundamental to the 4th harmonic component of the field from a focused, 19-mm diameter transducer were measured using a calibrated hydrophone in a water tank. Measurements were performed before and after the insertion of a cylindrical phantom containing vegetable oil. A frequency domain numerical solution to the "KZK" equation was used to calculate the beam profile, taking into account the acoustic properties of the medium and phantom. Effects of nonlinear propagation, diffraction, attenuation, and reflection are include in the calculation. Agreement within 5% was obtained between measurements and theoretical predictions throughout the mid- and far-field of the transducer for both the uniform path and the layered media. Measurements also were carried out using an unfocused transducer as a receiver. The shape of the axial beam profile using this receiver agreed very well with the theoretical prediction using the "KZK" equation, after accounting for phase variations over the finite-sized detector in the calculated field.

In situ evaluation of supersolidus liquid phase sintering phenomena of stainless steel 316L: Densification and distortion

NASA Astrophysics Data System (ADS)

Bollina, Ravi

Supersolidus liquid phase sintering (SLPS) is a variant of liquid phase sintering. In SLPS, prealloyed powders are heated between the solidus and liquidus temperature of the alloy. This thesis focuses on processing of stainless steel 316L via SLPS by adding boron. Various amounts of boron were added to study the effect of boron on densification and distortion. The sintering window for water atomized 316L with 0.2% boron ranges from 1430 to 1435°C and 1225 to 1245°C for water atomized 316L with 0.8% boron. The rate of change of liquid content with temperature dVL/dt decreases from 1.5%/°C to 0.1%/°C for in increase in boron content from 0 to 0.8%, giving a wider range and better control during sintering. Further; effect of boron on mechanical properties and corrosion properties was researched. It was possible to achieve tensile strength of 476+/-21 MPa and an yield strength of 250+/-5 MPa with an elongation of 15+/-2 % in water atomized 316L with 0.8% boron. Fracture analysis indicates the presence of a brittle boride phase along the grain boundary causing intergranular fracture resulting in poor ductility. The crux of this thesis discusses the evolution of apparent viscosity and its relation to the microstructure. Beam bending viscometry was successfully used to evaluate the in situ apparent viscosity evolution of water atomized 316L with 0.2 and 0.8% boron additions. The apparent viscosity drops from 174 GPa.s at 1200°C to 4 GPa.s at 1275°C with increasing fractional liquid coverage in the water atomized 316L with 0.8% boron. The apparent viscosity calculated from bending beam and was used as an input into a finite element model (FEM) derived from constitutive equations and gives an excellent, fit between simulation and experiment. The densification behavior of boron doped stainless steel was modelled using Master Sintering Curve (MSC) (based on work of sintering) for the first time. It is proven that MSC can be used to identify change in densification rate upon liquid formation during SLPS.

Potential energy landscape of TIP4P/2005 water

NASA Astrophysics Data System (ADS)

Handle, Philip H.; Sciortino, Francesco

2018-04-01

We report a numerical study of the statistical properties of the potential energy landscape of TIP4P/2005, one of the most accurate rigid water models. We show that, in the region where equilibrated configurations can be generated, a Gaussian landscape description is able to properly describe the model properties. We also find that the volume dependence of the landscape properties is consistent with the existence of a locus of density maxima in the phase diagram. The landscape-based equation of state accurately reproduces the TIP4P/2005 pressure-vs-volume curves, providing a sound extrapolation of the free-energy at low T. A positive-pressure liquid-liquid critical point is predicted by the resulting free-energy.

Separator plugs for liquid helium

NASA Technical Reports Server (NTRS)

Lee, J. M.; Yuan, S. W. K.; Hepler, W. A.; Frederking, T. H. K.

1984-01-01

Work performed during Summer 1984 (from June to Sept. 30) in the area of porous media for use in low temperature applications is discussed. Recent applications are in the area of vapor - liquid phase separation, pumping based on the fountain effect and related subsystems. Areas of potential applications of the latter are outlined in supplementary work. Experimental data have been developed. The linear equations of the two-fluid model are inspected critically in the light of forced convection evidence reported recently. It is emphasized that the Darcy permeability is a unique throughput quantity in the porous media application areas whose use will permit meaningful comparisons of data not only in one lab but also within a group of labs doing porous plug studies.

A compositional multiphase model for groundwater contamination by petroleum products: 1. Theoretical considerations

USGS Publications Warehouse

Corapcioglu, M. Yavuz; Baehr, Arthur L.

1987-01-01

A mathematical model is developed to describe the fate of hydrocarbon constituents of petroleum products introduced to soils as an immiscible liquid from sources such as leaking underground storage tanks and ruptured pipelines. The problem is one of multiphase transport (oil (immiscible), air, and water phases) of a reactive contaminant with constituents such as benzene, toluene, and xylene found in refined petroleum products like gasoline. In the unsaturated zone, transport of each constituent can occur as a solute in the water phase, vapor in the air phase, and as an unaltered constituent in the oil phase. Additionally, the model allows for adsorption. Molecular transformations, microbially mediated or abiotic, are incorporated as sink terms in the conservation of mass equations. An equilibrium approximation, applicable to any immiscible organic contaminant is applied to partition constituent mass between the air, oil, water, and adsorbed phases for points in the region where the oil phase exists. Outside the oil plume the equilibrium approximation takes on a simpler form to partition constituent mass between the air, water, and adsorbed phases only. Microbial degradation of petroleum products is first discussed in a general model, then the conservation of mass equation for oxygen is incorporated into the analysis which takes advantage of the key role played by oxygen in the metabolism of hydrocarbon utilizing microbes in soil environments. Approximations to two subproblems, oil plume establishment in the unsaturated zone, and solute and vapor transport subsequent to immiscible plume establishment are then developed from the general model.

Complex Equilibrium Calculations of Nonideal Multiphase Systems (CEC- NMS) and Applications to Liquid Metal Fuel Combustion

DTIC Science & Technology

1989-03-15

3. F 2(g) -Li(L) 4. SF 6(g)-Li(L ) - vii - Several different modeling techniques are used to accurately estimate the activity coefficients of the...electrolytes with molecular species. The gas phase of the electrolytic solution is modeled using a pressure-explicit second order virial equation. The pure...calculated using the van Laar model . - viii - ACKNOWLEDGMENT This research was sponsored by the Office of Naval Research, Contract No. N00014-85--k

Phase equilibria of CFC alternative refrigerant mixtures: Binary systems of isobutane + 1,1,1,2-tetrafluoroethane, + 1,1-difluoroethane, and + difluoromethane

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

Lim, J.S.; Park, J.Y.; Lee, B.G.

1999-12-01

Isothermal vapor-liquid equilibria were measured in the binary systems 1,1,1,2-tetrafluoroethane + isobutane at 303.2 and 323.2 K, 1,1-difluoroethane + isobutane at 303.2, 313.2, 323.2, and 333.2 K, and difluoromethane + isobutane at 301.8 and 321.8 K in a circulation-type equilibrium apparatus. The experimental data were well correlated with the Peng-Robinson equation of state using the Wong and Sandler mixing rules.

Modeling multicomponent ion exchange equilibrium utilizing hydrous crystalline silicotitanates by a multiple interactive ion exchange site model

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

Zheng, Z.; Anthony, R.G.; Miller, J.E.

1997-06-01

An equilibrium multicomponent ion exchange model is presented for the ion exchange of group I metals by TAM-5, a hydrous crystalline silicotitanate. On the basis of the data from ion exchange and structure studies, the solid phase is represented as Na{sub 3}X instead of the usual form of NaX. By using this solid phase representation, the solid can be considered as an ideal phase. A set of model ion exchange reactions is proposed for ion exchange between H{sup +}, Na{sup +}, K{sup +}, Rb{sup +}, and Cs{sup +}. The equilibrium constants for these reactions were estimated from experiments with simplemore » ion exchange systems. Bromley`s model for activity coefficients of electrolytic solutions was used to account for liquid phase nonideality. Bromley`s model parameters for CsOH at high ionic strength and for NO{sub 2}{sup {minus}} and Al(OH){sub 4}{sup {minus}} were estimated in order to apply the model for complex waste simulants. The equilibrium compositions and distribution coefficients of counterions were calculated for complex simulants typical of DOE wastes by solving the equilibrium equations for the model reactions and material balance equations. The predictions match the experimental results within 10% for all of these solutions.« less

Dynamic dielectrophoresis model of multi-phase ionic fluids.

PubMed

Yan, Ying; Luo, Jing; Guo, Dan; Wen, Shizhu

2015-01-01

Ionic-based dielectrophoretic microchips have attracted significant attention due to their wide-ranging applications in electro kinetic and biological experiments. In this work, a numerical method is used to simulate the dynamic behaviors of ionic droplets in a microchannel under the effect of dielectrophoresis. When a discrete liquid dielectric is encompassed within a continuous fluid dielectric placed in an electric field, an electric force is produced due to the dielectrophoresis effect. If either or both of the fluids are ionic liquids, the magnitude and even the direction of the force will be changed because the net ionic charge induced by an electric field can affect the polarization degree of the dielectrics. However, using a dielectrophoresis model, assuming ideal dielectrics, results in significant errors. To avoid the inaccuracy caused by the model, this work incorporates the electrode kinetic equation and defines a relationship between the polarization charge and the net ionic charge. According to the simulation conditions presented herein, the electric force obtained in this work has an error exceeding 70% of the actual value if the false effect of net ionic charge is not accounted for, which would result in significant issues in the design and optimization of experimental parameters. Therefore, there is a clear motivation for developing a model adapted to ionic liquids to provide precise control for the dielectrophoresis of multi-phase ionic liquids.

The Effects of Sooting and Radiation on Droplet Combustion

NASA Technical Reports Server (NTRS)

Lee, Kyeong-Ook; Manzello, Samuel L.; Choi, Mun Young

1997-01-01

The burning of liquid hydrocarbon fuels accounts for a significant portion of global energy production. With predicted future increases in demand and limited reserves of hydrocarbon fuel, it is important to maximize the efficiency of all processes that involve conversion of fuel. With the exception of unwanted fires, most applications involve introduction of liquid fuels into an oxidizing environment in the form of sprays which are comprised of groups of individual droplets. Therefore, tremendous benefits can result from a better understanding of spray combustion processes. Yet, theoretical developments and experimental measurements of spray combustion remains a daunting task due to the complex coupling of a turbulent, two-phase flow with phase change and chemical reactions. However, it is recognized that individual droplet behavior (including ignition, evaporation and combustion) is a necessary component for laying the foundation for a better understanding of spray processes. Droplet combustion is also an ideal problem for gaining a better understanding of non-premixed flames. Under the idealized situation producing spherically-symmetric flames (produced under conditions of reduced natural and forced convection), it represents the simplest geometry in which to formulate and solve the governing equations of mass, species and heat transfer for a chemically reacting two phase flow with phase change. The importance of this topic has promoted extensive theoretical investigations for more than 40 years.

Modeling studies of gas movement and moisture migration at Yucca Mountain, Nevada

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

Tsang, Y.W.; Pruess, K.

1991-06-01

Modeling studies on moisture redistribution processes that are mediated by gas phase flow and diffusion have been carried out. The problem addressed is the effect of a lowered humidity of the soil gas at the land surface on moisture removal from Yucca Mountain, the potential site for a high-level nuclear waste repository. At the land surface, humid formation gas contacts much drier atmospheric air. Near this contact, the humidity of the soil gas may be considerably lower than at greater depth, where the authors expect equilibrium with the liquid phase and close to 100% humidity. The lower relative humidity ofmore » the soil gas may be modeled by imposing, at the land surface, an additional negative capillary suction corresponding to vapor pressure lowering according to Kelvin`s Equation, thus providing a driving force for the upward movement of moisture in both the vapor and liquid phases. Sensitivity studies show that moisture removal from Yucca Mountain arising from the lowered-relative-humidity boundary condition is controlled by vapor diffusion. There is much experimental evidence in the soil literature that diffusion of vapor is enhanced due to pore-level phase change effects by a few orders of magnitude. Modeling results presented here will account for this enhancement in vapor diffusion.« less

Improved modeling of two-dimensional transitions in dense phases on crystalline surfaces. Krypton–graphite system

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

Ustinov, E. A., E-mail: eustinov@mail.wplus.net

This paper presents a refined technique to describe two-dimensional phase transitions in dense fluids adsorbed on a crystalline surface. Prediction of parameters of 2D liquid–solid equilibrium is known to be an extremely challenging problem, which is mainly due to a small difference in thermodynamic functions of coexisting phases and lack of accuracy of numerical experiments in case of their high density. This is a serious limitation of various attempts to circumvent this problem. To improve this situation, a new methodology based on the kinetic Monte Carlo method was applied. The methodology involves analysis of equilibrium gas–liquid and gas–solid systems undergoingmore » an external potential, which allows gradual shifting parameters of the phase coexistence. The interrelation of the chemical potential and tangential pressure for each system is then treated with the Gibbs–Duhem equation to obtain the point of intersection corresponding to the liquid/solid–solid equilibrium coexistence. The methodology is demonstrated on the krypton–graphite system below and above the 2D critical temperature. Using experimental data on the liquid–solid and the commensurate–incommensurate transitions in the krypton monolayer derived from adsorption isotherms, the Kr–graphite Lennard–Jones parameters have been corrected resulting in a higher periodic potential modulation.« less

An artificial intelligence based improved classification of two-phase flow patterns with feature extracted from acquired images.

PubMed

Shanthi, C; Pappa, N

2017-05-01

Flow pattern recognition is necessary to select design equations for finding operating details of the process and to perform computational simulations. Visual image processing can be used to automate the interpretation of patterns in two-phase flow. In this paper, an attempt has been made to improve the classification accuracy of the flow pattern of gas/ liquid two- phase flow using fuzzy logic and Support Vector Machine (SVM) with Principal Component Analysis (PCA). The videos of six different types of flow patterns namely, annular flow, bubble flow, churn flow, plug flow, slug flow and stratified flow are recorded for a period and converted to 2D images for processing. The textural and shape features extracted using image processing are applied as inputs to various classification schemes namely fuzzy logic, SVM and SVM with PCA in order to identify the type of flow pattern. The results obtained are compared and it is observed that SVM with features reduced using PCA gives the better classification accuracy and computationally less intensive than other two existing schemes. This study results cover industrial application needs including oil and gas and any other gas-liquid two-phase flows. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Thermodynamics of the formaldehyde-water and formaldehyde-ice systems for atmospheric applications.

PubMed

Barret, Manuel; Houdier, Stephan; Domine, Florent

2011-01-27

Formaldehyde (HCHO) is a species involved in numerous key atmospheric chemistry processes that can significantly impact the oxidative capacity of the atmosphere. Since gaseous HCHO is soluble in water, the water droplets of clouds and the ice crystals of snow exchange HCHO with the gas phase and the partitioning of HCHO between the air, water, and ice phases must be known to understand its chemistry. This study proposes thermodynamic formulations for the partitioning of HCHO between the gas phase and the ice and liquid water phases. A reanalysis of existing data on the vapor-liquid equilibrium has shown the inadequacy of the Henry's law formulation, and we instead propose the following equation to predict the mole fraction of HCHO in liquid water at equilibrium, X(HCHO,liq), as a function of the partial pressure P(HCHO) (Pa) and temperature T (K): X(HCHO,liq) = 1.700 × 10(-15) e((8014/T))(P(HCHO))(1.105). Given the paucity of data on the gas-ice equilibrium, the solubility of HCHO and the diffusion coefficient (D(HCHO)) in ice were measured by exposing large single ice crystals to low P(HCHO). Our recommended value for D(HCHO) over the temperature range 243-266 K is D(HCHO) = 6 × 10(-12) cm(2) s(-1). The solubility of HCHO in ice follows the relationship X(HCHO,ice) = 9.898 × 10(-13) e((4072/T))(P(HCHO))(0.803). Extrapolation of these data yields the P(HCHO) versus 1/T phase diagram for the H(2)O-HCHO system. The comparison of our results to existing data on the partitioning of HCHO between the snow and the atmosphere in the high arctic highlights the interplay between thermodynamic equilibrium and kinetics processes in natural systems.

Biotrickling filter modeling for styrene abatement. Part 2: Simulating a two-phase partitioning bioreactor.

PubMed

San-Valero, Pau; Dorado, Antonio D; Quijano, Guillermo; Álvarez-Hornos, F Javier; Gabaldón, Carmen

2018-01-01

A dynamic model describing styrene abatement was developed for a two-phase partitioning bioreactor operated as a biotrickling filter (TPPB-BTF). The model was built as a coupled set of two different systems of partial differential equations depending on whether an irrigation or a non-irrigation period was simulated. The maximum growth rate was previously calibrated from a conventional BTF treating styrene (Part 1). The model was extended to simulate the TPPB-BTF based on the hypothesis that the main change associated with the non-aqueous phase is the modification of the pollutant properties in the liquid phase. The three phases considered were gas, a water-silicone liquid mixture, and biofilm. The selected calibration parameters were related to the physical properties of styrene: Henry's law constant, diffusivity, and the gas-liquid mass transfer coefficient. A sensitivity analysis revealed that Henry's law constant was the most sensitive parameter. The model was successfully calibrated with a goodness of fit of 0.94. It satisfactorily simulated the performance of the TPPB-BTF at styrene loads ranging from 13 to 77 g C m -3 h -1 and empty bed residence times of 30-15 s with the mass transfer enhanced by a factor of 1.6. The model was validated with data obtained in a TPPB-BTF removing styrene continuously. The experimental outlet emissions associated to oscillating inlet concentrations were satisfactorily predicted by using the calibrated parameters. Model simulations demonstrated the potential improvement of the mass-transfer performance of a conventional BTF degrading styrene by adding silicone oil. Copyright © 2017 Elsevier Ltd. All rights reserved.

Equation of state of silicate liquids

NASA Astrophysics Data System (ADS)

Jing, Zhicheng

Equation of state of silicate liquids is crucial to our understanding of melting processes such as the generation and differentiation of silicate melts in Earth and hence to explore the geophysical and geochemical consequences of melting. A comparison of compressional properties reveals fundamental differences in compressional mechanisms between silicate liquids and solids. Due to a liquid's ability to change structures, the compression of liquids is largely controlled by the entropic contribution to the free energy in addition to the internal energy contribution that is available to solids. In order to account for the entropic contribution, a new equation of state of silicate liquids is proposed based on the theory of hard-sphere mixtures. The equation of state is calibrated for SiO2-Al 2O3-FeO-MgO-CaO liquids and other systems. The new equation of state provides a unified explanation for the experimental observations on compressional properties of liquids including the bulk moduli of silicate liquids as well as the pressure dependence of Gruneisen parameter. The effect of chemical composition on melt density can be studied by the equation of state. Results show that FeO and H2O are the most important components in melts that control the melt density at high pressure due to their very different mean atomic masses from other melt components. Adding SiO2 can make a melt more compressible at high pressure due to its continuous change of coordination from 4-fold to 6-fold. The effect of 1-120 on melt density is further investigated by high-pressure experiments at the conditions of 9 to 15 GPa (corresponding to the depths of 300-500 km in the Earth) and 1900 °C to 2200 °C. The density of three dry melts and four hydrous melts with 2-7 wt% H2O was determined. Density data are analyzed by both the Birch-Mumaghan equation of state and the hard sphere equation of state. The partial molar volume of H2O is determined to be 8.8 cm3/mol at 14 GPa and 2173 K. The hypothesis that silicate melts can be gravitationally stable atop the 410 km discontinuity is tested. Results show that the conditions for density crossovers between melts and the upper mantle materials at the bottom of the upper mantle are marginally satisfied.

Holographic QCD phase diagram with critical point from Einstein-Maxwell-dilaton dynamics

NASA Astrophysics Data System (ADS)

Knaute, J.; Yaresko, R.; Kämpfer, B.

2018-03-01

Supplementing the holographic Einstein-Maxwell-dilaton model of [1,2] by input of lattice QCD data for 2 + 1 flavors and physical quark masses for the equation of state and quark number susceptibility at zero baryo-chemical potential we explore the resulting phase diagram over the temperature-chemical potential plane. A first-order phase transition sets in at a temperature of about 112 MeV and a baryo-chemical potential of 612 MeV. We estimate the accuracy of the critical point position in the order of approximately 5-8% by considering parameter variations and different low-temperature asymptotics for the second-order quark number susceptibility. The critical pressure as a function of the temperature has a positive slope, i.e. the entropy per baryon jumps up when crossing the phase border line from larger values of temperature/baryo-chemical potential, thus classifying the phase transition as a gas-liquid one. The updated holographic model exhibits in- and outgoing isentropes in the vicinity of the first-order phase transition.

Distribution of polycyclic aromatic hydrocarbons in coke plant wastewater.

PubMed

Burmistrz, Piotr; Burmistrz, Michał

2013-01-01

The subject of examinations presented in this paper is the distribution of polycyclic aromatic hydrocarbons (PAHs) between solid and liquid phases in samples of raw wastewater and wastewater after treatment. The content of 16 PAHs according to the US EPA was determined in the samples of coke plant wastewater from the Zdzieszowice Coke Plant, Poland. The samples contained raw wastewater, wastewater after physico-chemical treatment as well as after biological treatment. The ΣPHA16 content varied between 255.050 μg L(-1) and 311.907 μg L(-1) in raw wastewater and between 0.940 and 4.465 μg L(-1) in wastewater after full treatment. Investigation of the distribution of PAHs showed that 71-84% of these compounds is adsorbed on the surface of suspended solids and 16-29% is dissolved in water. Distribution of individual PAHs and ΣPHA16 between solid phase and liquid phase was described with the use of statistically significant, linear equations. The calculated values of the partitioning coefficient Kp changed from 0.99 to 7.90 for naphthalene in samples containing mineral-organic suspension and acenaphthylene in samples with biological activated sludge, respectively.

Synchrotron Study on Crystallization Kinetics of Milk Fat under Shear Flow

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

Mazzanti, G.; Marangoni, A; Idziak, S

A detailed synchrotron X-ray diffraction study on the kinetics of crystallization of anhydrous milk fat (AMF) and milk fat triacylglycerols (MFT) was done in a Couette cell at 17 C, 17.5 C and 20 C under shear rates between 0 and 2880 s-1. We observed shear-induced acceleration of the transition from phase ? to ?? and the presence of crystalline orientation, but no effect of shear on the onset time of phase ? was observed. A two stage regime was observed for the growth of phase ??. The first stage follows a series-parallel system of differential equations describing the conversionmore » between liquid and crystalline phases. The second stage follows a diffusion-controlled regime. These mechanisms are consistent with the crystalline orientation, the growth of the crystalline domains and the observed displacement of the diffraction peak positions. The absence of the polar lipids explains the faster kinetics of MFT.« less

Modeling the Phase Composition of Gas Condensate in Pipelines

NASA Astrophysics Data System (ADS)

Dudin, S. M.; Zemenkov, Yu D.; Shabarov, A. B.

2016-10-01

Gas condensate fields demonstrate a number of thermodynamic characteristics to be considered when they are developed, as well as when gas condensate is transported and processed. A complicated phase behavior of the gas condensate system, as well as the dependence of the extracted raw materials on the phase state of the deposit other conditions being equal, is a key aspect. Therefore, when designing gas condensate lines the crucial task is to select the most appropriate methods of calculating thermophysical properties and phase equilibrium of the transported gas condensate. The paper describes a physical-mathematical model of a gas-liquid flow in the gas condensate line. It was developed based on balance equations of conservation of mass, impulse and energy of the transported medium within the framework of a quasi-1D approach. Constitutive relationships are given separately, and practical recommendations on how to apply the research results are provided as well.

Thermodynamics of interaction of ionic liquids with lipid monolayer.

PubMed

Bhattacharya, G; Mitra, S; Mandal, P; Dutta, S; Giri, R P; Ghosh, S K

2018-06-01

Understanding the interaction of ionic liquids with cellular membrane becomes utterly important to comprehend the activities of these liquids in living organisms. Lipid monolayer formed at the air-water interface is employed as a model system to follow this interaction by investigating important thermodynamic parameters. The penetration kinetics of the imidazolium-based ionic liquid 1-decyl-3-methylimidazolium tetrafluoroborate ([DMIM][BF4]) into the zwitterionic 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) lipid layer is found to follow the Boltzmann-like equation that reveals the characteristic time constant which is observed to be the function of initial surface pressure. The enthalpy and entropy calculated from temperature-dependent pressure-area isotherms of the monolayer show that the added ionic liquids bring about a disordering effect in the lipid film. The change in Gibbs free energy indicates that an ionic liquid with longer chain has a far greater disordering effect compared to an ionic liquid with shorter chain. The differential scanning calorimetric measurement on a multilamellar vesicle system shows the main phase transition temperature to shift to a lower value, which, again, indicates the disordering effect of the ionic liquid on lipid membrane. All these studies fundamentally point out that, when ionic liquids interact with lipid molecules, the self-assembled structure of a cellular membrane gets perturbed, which may be the mechanism of these molecules having adverse effects on living organisms.

Complementary Constrains on Component based Multiphase Flow Problems, Should It Be Implemented Locally or Globally?

NASA Astrophysics Data System (ADS)

Shao, H.; Huang, Y.; Kolditz, O.

2015-12-01

Multiphase flow problems are numerically difficult to solve, as it often contains nonlinear Phase transition phenomena A conventional technique is to introduce the complementarity constraints where fluid properties such as liquid saturations are confined within a physically reasonable range. Based on such constraints, the mathematical model can be reformulated into a system of nonlinear partial differential equations coupled with variational inequalities. They can be then numerically handled by optimization algorithms. In this work, two different approaches utilizing the complementarity constraints based on persistent primary variables formulation[4] are implemented and investigated. The first approach proposed by Marchand et.al[1] is using "local complementary constraints", i.e. coupling the constraints with the local constitutive equations. The second approach[2],[3] , namely the "global complementary constrains", applies the constraints globally with the mass conservation equation. We will discuss how these two approaches are applied to solve non-isothermal componential multiphase flow problem with the phase change phenomenon. Several benchmarks will be presented for investigating the overall numerical performance of different approaches. The advantages and disadvantages of different models will also be concluded. References[1] E.Marchand, T.Mueller and P.Knabner. Fully coupled generalized hybrid-mixed finite element approximation of two-phase two-component flow in porous media. Part I: formulation and properties of the mathematical model, Computational Geosciences 17(2): 431-442, (2013). [2] A. Lauser, C. Hager, R. Helmig, B. Wohlmuth. A new approach for phase transitions in miscible multi-phase flow in porous media. Water Resour., 34,(2011), 957-966. [3] J. Jaffré, and A. Sboui. Henry's Law and Gas Phase Disappearance. Transp. Porous Media. 82, (2010), 521-526. [4] A. Bourgeat, M. Jurak and F. Smaï. Two-phase partially miscible flow and transport modeling in porous media : application to gas migration in a nuclear waste repository, Comp.Geosciences. (2009), Volume 13, Number 1, 29-42.

Seasonal multiphase equilibria in the atmospheres of Titan and Pluto

NASA Astrophysics Data System (ADS)

Tan, S. P.; Kargel, J. S.

2017-12-01

At the extremely low temperatures in Titan's upper troposphere and on Pluto's surface, the atmospheres as a whole are subject to freeze into solid solutions, not pure ices. The presence of the solid phases introduces conditions with rich phase equilibria upon seasonal changes, even if the temperature undergoes only small changes. For the first time, the profile of atmospheric methane in Titan's troposphere will be reproduced complete with the solid solutions. This means that the freezing point, i.e. the altitude where the first solid phase appears, is determined. The seasonal change will also be evaluated both at the equator and the northern polar region. For Pluto, also for the first time, the seasonal solid-vapor equilibria will be evaluated. The fate of the two solid phases, the methane-rich and carbon-monoxide-rich solid solutions, will be analyzed upon temperature and pressure changes. Such investigations are enabled by the development of a molecular-based thermodynamic model for cryogenic chemical systems, referred to as CRYOCHEM, which includes solid solutions in its phase-equilibria calculations. The atmospheres of Titan and Pluto are modeled as ternary gas mixtures: nitrogen-methane-ethane and nitrogen-methane-carbon monoxide, respectively. Calculations using CRYOCHEM can provide us with compositions not only in two-phase equilibria, but also that in three-phase equilibria. Densities of all phases involved will also be calculated. For Titan, density inversion between liquid and solid phases will be identified and presented. In the inversion, the density of solid phase is less than that in the liquid phase. The method and results of this work will be useful for further investigations and modeling on the atmospheres of Titan, Pluto, and other bodies with similar conditions in the Solar System and beyond.

Modeling electrokinetics in ionic liquids: General

DOE PAGES

Wang, Chao; Bao, Jie; Pan, Wenxiao; ...

2017-04-01

Using direct numerical simulations, we provide a thorough study regarding the electrokinetics of ionic liquids. In particular, modified Poisson–Nernst–Planck equations are solved to capture the crowding and overscreening effects characteristic of an ionic liquid. For modeling electrokinetic flows in an ionic liquid, the modified Poisson-Nernst-Planck equations are coupled with Navier–Stokes equations to study the coupling of ion transport, hydrodynamics, and electrostatic forces. Specifically, we consider the ion transport between two parallel charged surfaces, charging dynamics in a nanopore, capacitance of electric double-layer capacitors, electroosmotic flow in a nanochannel, electroconvective instability on a plane ion-selective surface, and electroconvective flow on amore » curved ionselective surface. Lastly, we also discuss how crowding and overscreening and their interplay affect the electrokinetic behaviors of ionic liquids in these application problems.« less

Computational And Experimental Studies Of Three-Dimensional Flame Spread Over Liquid Fuel Pools

NASA Technical Reports Server (NTRS)

Ross, Howard D. (Technical Monitor); Cai, Jinsheng; Liu, Feng; Sirignano, William A.; Miller, Fletcher J.

2003-01-01

Schiller, Ross, and Sirignano (1996) studied ignition and flame spread above liquid fuels initially below the flashpoint temperature by using a two-dimensional computational fluid dynamics code that solves the coupled equations of both the gas and the liquid phases. Pulsating flame spread was attributed to the establishment of a gas-phase recirculation cell that forms just ahead of the flame leading edge because of the opposing effect of buoyancy-driven flow in the gas phase and the thermocapillary-driven flow in the liquid phase. Schiller and Sirignano (1996) extended the same study to include flame spread with forced opposed flow in the gas phase. A transitional flow velocity was found above which an originally uniform spreading flame pulsates. The same type of gas-phase recirculation cell caused by the combination of forced opposed flow, buoyancy-driven flow, and thermocapillary-driven concurrent flow was responsible for the pulsating flame spread. Ross and Miller (1998) and Miller and Ross (1998) performed experimental work that corroborates the computational findings of Schiller, Ross, and Sirignano (1996) and Schiller and Sirignano (1996). Cai, Liu, and Sirignano (2002) developed a more comprehensive three-dimensional model and computer code for the flame spread problem. Many improvements in modeling and numerical algorithms were incorporated in the three-dimensional model. Pools of finite width and length were studied in air channels of prescribed height and width. Significant three-dimensional effects around and along the pool edge were observed. The same three-dimensional code is used to study the detailed effects of pool depth, pool width, opposed air flow velocity, and different levels of air oxygen concentration (Cai, Liu, and Sirignano, 2003). Significant three-dimensional effects showing an unsteady wavy flame front for cases of wide pool width are found for the first time in computation, after being noted previously by experimental observers (Ross and Miller, 1999). Regions of uniform and pulsating flame spread are mapped for the flow conditions of pool depth, opposed flow velocity, initial pool temperature, and air oxygen concentration under both normal and microgravity conditions. Details can be found in Cai et al. (2002, 2003). Experimental results recently performed at NASA Glenn of flame spread across a wide, shallow pool as a function of liquid temperature are also presented here.

Hydrodynamic water impact. [Apollo spacecraft waterlanding

NASA Technical Reports Server (NTRS)

Kettleborough, C. F.

1972-01-01

The hydrodynamic impact of a falling body upon a viscous incompressible fluid was investigated by numerically solving the equations of motion. Initially the mathematical model simulated the axisymmetric impact of a rigid right circular cylinder upon the initially quiescent free surface of a fluid. A compressible air layer exists between the falling cylinder and the liquid free surface. The mathematical model was developed by applying the Navier-Stokes equations to the incompressible air layer and the incompressible fluid. Assuming the flow to be one dimensional within the air layer, the average velocity, pressure and density distributions were calculated. The liquid free surface was allowed to deform as the air pressure acting on it increases. For the liquid the normalized equations were expressed in two-dimensional cylindrical coordinates. The governing equations for the air layer and the liquid were expressed in finite difference form and solved numerically. For the liquid a modified version of the Marker-and-Cell method was used. The mathematical model has been reexamined and a new approach has recently been initiated. Essentially this consists of examining the impact of an inclined plate onto a quiesent water surface with the equations now formulated in cartesian coordinates.

Modeling of Inverted Annular Film Boiling using an integral method

NASA Astrophysics Data System (ADS)

Sridharan, Arunkumar

In modeling Inverted Annular Film Boiling (IAFB), several important phenomena such as interaction between the liquid and the vapor phases and irregular nature of the interface, which greatly influence the momentum and heat transfer at the interface, need to be accounted for. However, due to the complexity of these phenomena, they were not modeled in previous studies. Since two-phase heat transfer equations and relationships rely heavily on experimental data, many closure relationships that were used in previous studies to solve the problem are empirical in nature. Also, in deriving the relationships, the experimental data were often extrapolated beyond the intended range of conditions, causing errors in predictions. In some cases, empirical correlations that were derived from situations other than IAFB, and whose applicability to IAFB was questionable, were used. Moreover, arbitrary constants were introduced in the model developed in previous studies to provide good fit to the experimental data. These constants have no physical basis, thereby leading to questionable accuracy in the model predictions. In the present work, modeling of Inverted Annular Film Boiling (IAFB) is done using Integral Method. Two-dimensional formulation of IAFB is presented. Separate equations for the conservation of mass, momentum and energy are derived from first principles, for the vapor film and the liquid core. Turbulence is incorporated in the formulation. The system of second-order partial differential equations is integrated over the radial direction to obtain a system of integral differential equations. In order to solve the system of equations, second order polynomial profiles are used to describe the nondimensional velocity and temperatures. The unknown coefficients in the profiles are functions of the axial direction alone. Using the boundary conditions that govern the physical problem, equations for the unknown coefficients are derived in terms of the primary dependent variables: wall shear stress, interfacial shear stress, film thickness, pressure, wall temperature and the mass transfer rate due to evaporation. A system of non-linear first order coupled ordinary differential equations is obtained. Due to the inherent mathematical complexity of the system of equations, simplifying assumptions are made to obtain a numerical solution. The system of equations is solved numerically to obtain values of the unknown quantities at each subsequent axial location. Derived quantities like void fraction and heat transfer coefficient are calculated at each axial location. The calculation is terminated when the void fraction reaches a value of 0.6, the upper limit of IAFB. The results obtained agree with the experimental trends observed. Void fraction increases along the heated length, while the heat transfer coefficient drops due to the increased resistance of the vapor film as expected.