A fixed-grid finite element based enthalpy formulation for generalized phase change problems: role of superficial mushy region

The enthalpy method is primarily developed for studying phase change in a multicomponent material, characterized by a continuous liquid volume fraction (phi(1)) vs temperature (T) relationship. Using the Galerkin finite element method we obtain solutions to the enthalpy formulation for phase change in 1D slabs of pure material, by assuming a superficial phase change region (linear (phi(1) vs T) around the discontinuity at the melting point. Errors between the computed and analytical solutions are evaluated for the fluxes at, and positions of, the freezing front, for different widths of the superficial phase change region and spatial discretizations with linear and quadratic basis functions. For Stefan number (St) varying between 0.1 and 10 the method is relatively insensitive to spatial discretization and widths of the superficial phase change region. Greater sensitivity is observed at St = 0.01, where the variation in the enthalpy is large. In general the width of the superficial phase change region should span at least 2-3 Gauss quadrature points for the enthalpy to be computed accurately. The method is applied to study conventional melting of slabs of frozen brine and ice. Regardless of the forms for the phi(1) vs T relationships, the thawing times were found to scale as the square of the slab thickness. The ability of the method to efficiently capture multiple thawing fronts which may originate at any spatial location within the sample, is illustrated with the microwave thawing of slabs and 2D cylinders. (C) 2002 Elsevier Science Ltd. All rights reserved.

A Generalized Enthalpy Update Scheme for Solidification of a Binary Alloy with Solid Phase Movement

A generalized enthalpy update scheme is presented for evaluating solid and liquid fractions during the solidification of binary alloys, taking solid movement into consideration. A fixed-grid, enthalpy-based method is developed such that the scheme accounts for equilibrium as well as for nonequilibrium solidification phenomena, along with solid phase movement. The effect of solid movement on the solidification interface shape and macrosegregation is highlighted.

A coupled VOF-IBM-enthalpy approach for modeling motion and growth of equiaxed dendrites in a solidifying melt

A coupled methodology for simulating the simultaneous growth and motion of equiaxed dendrites in solidifying melts is presented. The model uses the volume-averaging principles and combines the features of the enthalpy method for modeling growth, immersed boundary method for handling the rigid solid-liquid interfaces, and the volume of fluid method for tracking the advection of the dendrite. The algorithm also performs explicit-implicit coupling between the techniques used. A two-dimensional framework with incompressible and Newtonian fluid is considered. Validation with available literature is performed and dendrite growth in the presence of rotational and buoyancy driven flow fields is studied. It is seen that the flow fields significantly alter the position and morphology of the dendrites. (C) 2012 Elsevier Inc. All rights reserved.

High-temperature kinetics of the reaction between CN and hydrocarbons using a novel high-enthalpy flow tube

More than 70 molecules of varied nature have been identified in the envelopes of carbon-rich stars through their spectral fingerprints in the microwave or far infrared regions. Many of them are carbon chain molecules and radicals, and a significant number are unique to the circumstellar medium. The determination of relevant laboratory kinetics data is critical to keep up with the development of the high spectral and spatial resolution observations and of the refinement of chemical models. Neutralneutral reactions of the CN radical with unsaturated hydrocarbons could be a dominant route in the formation of cyanopolyynes, even at low temperatures and deserve a detailed laboratory investigation. The approach we have developed aims to bridge the temperature gap between resistively heated flow tubes and shock tubes. The present kinetic measurements are obtained using a new reactor combining a high-enthalpy source with a flow tube and a pulsed laser photolysislaser-induced fluorescence system to probe the undergoing chemical reactions. The high-enthalpy flow tube has been used to measure the rate constant of the reaction of the CN radical with propane (C3H8), propene (C3H6), allene (C3H4), 1,3-butadiene (1,3-C4H6), and 1-butyne (C4H6) over a temperature range extending from 300 to 1200 K. All studied reactions of CN with unsaturated hydrocarbons are rapid, with rate coefficients greater than 10-10 cm3 center dot molecule-1 center dot s-1 and exhibit slight negative temperature dependence above room temperature. (c) 2012 Wiley Periodicals, Inc. Int J Chem Kinet 44: 753766, 2012

An enthalpy-based model of dendritic growth in a convecting binary alloy melt

Purpose-In the present work, a numerical method, based on the well established enthalpy technique, is developed to simulate the growth of binary alloy equiaxed dendrites in presence of melt convection. The paper aims to discuss these issues. Design/methodology/approach-The principle of volume-averaging is used to formulate the governing equations (mass, momentum, energy and species conservation) which are solved using a coupled explicit-implicit method. The velocity and pressure fields are obtained using a fully implicit finite volume approach whereas the energy and species conservation equations are solved explicitly to obtain the enthalpy and solute concentration fields. As a model problem, simulation of the growth of a single crystal in a two-dimensional cavity filled with an undercooled melt is performed. Findings-Comparison of the simulation results with available solutions obtained using level set method and the phase field method shows good agreement. The effects of melt flow on dendrite growth rate and solute distribution along the solid-liquid interface are studied. A faster growth rate of the upstream dendrite arm in case of binary alloys is observed, which can be attributed to the enhanced heat transfer due to convection as well as lower solute pile-up at the solid-liquid interface. Subsequently, the influence of thermal and solutal Peclet number and undercooling on the dendrite tip velocity is investigated. Originality/value-As the present enthalpy based microscopic solidification model with melt convection is based on a framework similar to popularly used enthalpy models at the macroscopic scale, it lays the foundation to develop effective multiscale solidification.

A molecular dynamics study of ambient and high pressure phases of silica: Structure and enthalpy variation with molar volume

Extensive molecular dynamics studies of 13 different silica polymorphs are reported in the isothermal-isobaric ensemble with the Parrinello-Rahman variable shape simulation cell. The van Beest-Kramer-van Santen (BKS) potential is shown to predict lattice parameters for most phases within 2%-3% accuracy, as well as the relative stabilities of different polymorphs in agreement with experiment. Enthalpies of high-density polymorphs - CaCl2-type, alpha-PbO2-type, and pyrite-type for which no experimental data are available as yet, are predicted here. Further, the calculated enthalpies exhibit two distinct regimes as a function of molar volume-for low and medium-density polymorphs, it is almost independent of volume, while for high-pressure phases a steep dependence is seen. A detailed analysis indicates that the increased short-range contributions to enthalpy in the high-density phases arise not only from an increased coordination number of silicon but also shorter Si-O bond lengths. Our results indicate that amorphous phases of silica exhibit better optimization of short-range interactions than crystalline phases at the same density while the magnitude of Coulombic contributions is lower in the amorphous phase. (C) 2014 AIP Publishing LLC.

Temperature-Induced Reversible First-Order Single Crystal to Single Crystal Phase Transition in Boc-gamma(4)(R)Val-Val-OH: Interplay of Enthalpy and Entropy

Crystals of Boc-gamma y(4)(R)Val-Val-OH undergo a reversible first-order single crystal to single crystal phase transition at T-c approximate to 205 K from the orthorhombic space group P22(1)2(1) (Z' = 1) to the monoclinic space group P2(1) (Z' = 2) with a hysteresis of similar to 2.1 K. The low-temperature monoclinic form is best described as a nonmerohedral twin with similar to 50% contributions from its two components. The thermal behavior of the dipeptide crystals was characterized by differential scanning calorimetry experiments. Visual changes in birefringence of the sample during heating and cooling cycles on a hot-stage microscope with polarized light supported the phase transition. Variable-temperature unit cell check measurements from 300 to 100 K showed discontinuity in the volume and cell parameters near the transition temperature, supporting the first-order behavior. A detailed comparison of the room-temperature orthorhombic form with the low-temperature (100 K) monoclinic form revealed that the strong hydrogen-bonding motif is retained in both crystal systems, whereas the non-covalent interactions involving side chains of the dipeptide differ significantly, leading to a small change in molecular conformation in the monoclinic form as well as a small reorientation of the molecules along the ac plane. A rigid-body thermal motion analysis (translation, libration, screw; correlation of translation and libration) was performed to study the crystal entropy. The reversible nature of the phase transition is probably the result of an interplay between enthalpy and entropy: the low-temperature monoclinic form is enthalpically favored, whereas the room-temperature orthorhombic form is entropically favored.

Application of enthalpy method for moving boundary problem in laser surface melting

A numerical analysis was carried out to study the moving boundary problem in the physical process of pulsed Nd-YAG laser surface melting prior to vaporization. The enthalpy method was applied to solve this two-phase axisymmetrical melting problem Computational results of temperature fields were obtained, which provide useful information to practical laser treatment processing. The validity of enthalpy method in solving such problems is presented.

Numerical Analysis of the Effects of Free-Stream Thermo-Chemical State on the Test Model Flow Field in High-Enthalpy Tunnel

The effects of the free-stream thermo-chemical state on the test model flow field in the high-enthalpy tunnel are studied numerically. The properties of the free-stream, which is in thermo-chemical non-equilibrium, are determined by calculating the nozzle flow field. A free-stream with total enthalpy equal to the real one in the tunnel while in thermo-chemical equilibrium is constructed artificially to simulate the natural atmosphere condition. The flow fields over the test models (blunt cone and Apollo command capsule model) under both the non-equilibrium and the virtual equilibrium free-stream conditions are calculated. By comparing the properties including pressure, temperature, species concentration and radiation distributions of these two types of flow fields, the effects of the non-equilibrium state of the free-stream in the high-enthalpy shock tunnel are analyzed.

A Physical Interpretation of Stagnation Pressure and Enthalpy Changes in Unsteady Flow

This paper provides a physical interpretation of the mechanism of stagnation enthalpy and stagnation pressure changes in turbomachines due to unsteady flow, the agency for all work transfer between a turbomachine and an inviscid fluid. Examples are first given to illustrate the direct link between the time variation of static pressure seen by a given fluid particle and the rate of change of stagnation enthalpy for that particle. These include absolute stagnation temperature rises in turbine rotor tip leakage flow, wake transport through downstream blade rows, and effects of wake phasing on compressor work input. Fluid dynamic situations are then constructed to explain the effect of unsteadiness, including a physical interpretation of how stagnation pressure variations are created by temporal variations in static pressure; in this it is shown that the unsteady static pressure plays the role of a time-dependent body force potential. It is further shown that when the unsteadiness is due to a spatial nonuniformity translating at constant speed, as in a turbomachine, the unsteady pressure variation can be viewed as a local power input per unit mass from this body force to the fluid particle instantaneously at that point. © 2012 American Society of Mechanical Engineers.

Mixing enthalpy and phase behavior of PEO/PVAc blends

Phase behaviors and heats of mixing of the miscible blends of poly(ethylene oxide) (PEO) and poly(vinyl acetate) (PVAc) with different molecular weights were investigated by DSC. A method proposed by Natasohn and Ebert et al. was adopted to estimate the binodal temperatures and the enthalpies of mixing from onset temperatures and values of areas of a series of endothermic peaks (corresponding to heats of demixing), respectively, in their heating scanning thermograms obtained with different heating rates. Phase diagrams and heats of mixing of this blending system were also predicted by using Sanchez-Lacombe lattice fluid theory. A very good agreement was obtained for both. phase behaviors and heats of mixing obtained with two different methods.

The effect of structural parameters on the enthalpy relaxation of an inorganic glass (Li2O center dot 2SiO(2))

The structural relaxation process of an inorganic glass (Li2O . 2SiO(2)) at an ageing temperature of 703 K for an ageing time of 1 h has been studied by differential scanning calorimetry. A four-parameter model-the Tool-Narayanaswamy-Moynihan (TNM)-model was applied to simulate the normalized specific heat curve measured. A set of optimized parameters, Delta h*/R,beta,InA, and x was obtained. Then the effects of variation of each adjustable parameter on the calculated specific heat were summarized. (C) 1997 Elsevier Science S.A.