A Thermodynamic Approach in Tuning Phase Stability in Nanocomposite Multilayers

2003 ◽  
Vol 788 ◽  
Author(s):  
G. B. Thompson ◽  
R. Banerjee ◽  
H. L. Fraser
Keyword(s):  
Functional Properties ◽  
Phase Stability ◽  
Volume Fraction ◽  
Stability Diagram ◽  
Free Energies ◽  
Two Phase ◽  
New Type ◽  
Interfacial Free Energies ◽  
Stabilizing Element ◽  
Good Agreement

ABSTRACTChanges in the crystallographic phase stability of individual layers in a multilayered thin film stack are expected to have a significant influence upon the functional properties of the structure. The ability to predict and tune these phase stability states is of relevant importance in order to maximize the functional properties of the multilayer. A classical thermodynamic methodology, based upon competitive volumetric and interfacial free energies, has been used in the prediction and subsequent confirmation of the hcp to bcc phase stability in a Ti/Nb multilayer. An outcome of this model is a new type of phase stability diagram that can be used to predict the hcp Ti and bcc Ti phase stability as a function of length scale and volume fraction. The Ti layers were subsequently alloyed with a bcc-stabilizing element. The alloyed sputtered deposited Ti layers were able to stabilize the bcc Ti phase to a larger layer thickness as compared to the unalloyed Ti/Nb multilayers. The percentage of alloying element added to the Ti layer in controlling the critical transition thickness between the two phase states had good agreement with the predictions proposed by the thermodynamic model.

Numerical Simulation of Double Inlet Cylinder Cyclone Using CFD

2013 ◽  
Vol 275-277 ◽  
pp. 558-561
Author(s):  
Xiao Ming Yuan ◽  
Hui Jun Zhao ◽  
Jing Yi Qu
Keyword(s):  
Flow Field ◽  
Volume Fraction ◽  
Separation Efficiency ◽  
Separation Performance ◽  
Two Phase ◽  
Phase Volume Fraction ◽  
Fluid Field ◽  
Cylindrical Cyclone ◽  
Discrete Phase ◽  
New Type

Designed a new type of double inlet cylindrical cyclone. For search the separation performance in a cylindrical cyclone. By use of CFD，applied the RSM turbulence model and Euler two-phase flow method and ASM which to simulate separation process and flow field within a double inlet cylindrical cyclone. Then compared with the single inlet cyclone，obtained velocity distribution. Analyzed the differences of discrete phase volume fraction between different viscosity. The results show that the new-style cyclone caught more stable fluid field and higher separation efficiency. And when the viscosity is about 0.75 kg/m•s， the separation efficiency and stability of the oil core is higher. Preliminary flow field law is shown up.

Influence of Interfaces on the Phase Stability in Nanostructured Thin Film Multilayers

2002 ◽  
Vol 727 ◽  
Author(s):  
G.B. Thompson ◽  
R. Banerjee ◽  
S.A. Dregia ◽  
H.L. Fraser
Keyword(s):  
Thin Film ◽  
Phase Stability ◽  
Interfacial Energy ◽  
Structural Component ◽  
Volume Fraction ◽  
Stability Diagram ◽  
Dislocation Network ◽  
Classical Thermodynamic ◽  
Nanostructured Thin Film ◽  
Phase Stability Diagram

AbstractNanostructured thin film multilayers, comprising of alternating A/B layers, can exhibit metastable structures in one or both layers. From a classical thermodynamic viewpoint, the reduction interfacial energy is primarily responsible for this stabilizing effect. Based on this idea, a model has been constructed in which phase stability regions are represented as functions of both the bilayer thickness and volume fraction of the one the layers. Applying this classical thermodynamic model to a single, previously reported hcp to bcc transformation in Zr for Zr/Nb multilayers, a phase stability diagram was proposed. Various Zr/Nb multilayers with different bilayer thicknesses and volume fractions have been sputtered deposited. hcp to bcc transformations in the Zr layer were confirmed by x-ray and electron diffraction. Furthermore the Zr/Nb stability diagram predicted a novel hcp Nb phase which was subsequently verified experimentally. Using Zr/Nb as a guide, a similar phase stability diagram was constructed and experimentally determined for Ti/Nb multilayers. For each multilayer system, the reduction in interfacial energy was calculated from the experimentally determined diagram. These values were then compared to estimations of the structural component of the interfacial energy. The structural component was based on the energy per unit area of a misfit dislocation network constructed by an o-lattice. This simple assesment suggests that the reduction of the structural component of the interfacial energy is sufficient to drive the transformation.

Spinodal Decomposition of the Three-Component Microemulsion System: Aot/Water/Decane

1994 ◽  
Vol 376 ◽  
Author(s):  
F. Mallamace ◽  
N. Micali ◽  
S. Trusso ◽  
S. H. Chen
Keyword(s):  
Spinodal Decomposition ◽  
Volume Fraction ◽  
Dynamic Scaling ◽  
Microemulsion System ◽  
Two Phase ◽  
Time Resolved ◽  
Scattering Intensity ◽  
Light Scattering Intensity ◽  
Three Stages ◽  
Good Agreement

ABSTRACTWe have performed a series of spinodal decomposition measurements of a three-component microemulsion system made of a surfactant AOT, water, and decane. The measurements were made by a temperature jump from a one-phase droplet microemulsion to a two-phase droplet microemulsion along the critical iso-volume fraction line (10%) using the time resolved light scattering intensity technique. All three stages of the evolution were studied. The typical scattering intensity distribution is in good agreement with recent dynamic scaling theories.

Influence of Jordanian zeolite on the performance of a solar still: experiments and CFD simulation studies

2016 ◽  
Vol 16 (6) ◽  
pp. 1700-1709 ◽  
Author(s):  
Yazan Taamneh
Keyword(s):  
Experimental Data ◽  
Phase Change ◽  
Cfd Simulation ◽  
Volume Fraction ◽  
Solar Still ◽  
Cfd Simulations ◽  
Two Phase ◽  
Vof Model ◽  
Computational Fluid Dynamics Cfd ◽  
Good Agreement

Computational fluid dynamics (CFD) simulations were performed for experiments carried out with two identical pyramid-shaped solar stills. One was filled with Jordanian zeolite-seawater and the second was filled with seawater only. This work is focused on CFD analysis validation with experimental data conducted using a model of phase change interaction (evaporation-condensation model) inside the solar still. A volume-of-fluid (VOF) model was used to simulate the inter phase change through evaporation-condensation between zeolite-water and water vapor inside the two solar stills. The effect of the volume fraction of the zeolite particles (0 ≤ ϕ ≤ 0.05) on the heat and distillate yield inside the solar still was investigated. Based on the CFD simulation results, the hourly quantity of freshwater showed a good agreement with the corresponding experimental data. The present study has established the utility of using the VOF two phase flow model to provide a reasonable solution to the complicated inter phase mass transfer in a solar still.

Numerical Simulation of Droplet Flows and Evaluation of Interfacial Area

2002 ◽  
Vol 124 (3) ◽  
pp. 576-583 ◽  
Author(s):  
T. Watanabe ◽  
K. Ebihara
Keyword(s):  
Lattice Boltzmann ◽  
Weber Number ◽  
Volume Fraction ◽  
Interfacial Area ◽  
Force Balance ◽  
Two Phase ◽  
Critical Weber Number ◽  
Boltzmann Method ◽  
Droplet Flows ◽  
Good Agreement

Droplet flows with coalescence and breakup are simulated numerically using the lattice Boltzmann method. It is shown that the rising velocities are in good agreement with those obtained by the force balance and the empirical correlation. The breakup of droplets after coalescence is simulated well in terms of the critical Weber number. A numerical method to evaluate the interfacial area and the volume fraction in two-phase flows is proposed. It is shown that the interfacial area corresponds to the shape, the number and the size of droplets, and the proposed method is effective for numerical evaluation of interfacial area even if the interface changes dynamically.

An Upper Bound Approach on Deformation of Two-Phase Materials in Uniaxial Tension

1983 ◽  
Vol 105 (1) ◽  
pp. 39-44 ◽  
Author(s):  
Y. Tada ◽  
M. Oyane ◽  
S. Shima ◽  
T. Sato ◽  
M. Omura
Keyword(s):  
Upper Bound ◽  
Volume Fraction ◽  
Strain Curve ◽  
Second Phase ◽  
Strength Ratio ◽  
Stress Strain Curve ◽  
Two Phase ◽  
Second Phase Particles ◽  
Strength And Deformation ◽  
Good Agreement

Strength and deformation of two-phase materials are investigated by the upper bound approach in relation to the volume fraction of the second-phase particles, yield strength ratio and bond strength between the constituents, shape of the particles, and environmental hydrostatic pressure. The stress-strain curve of a two-phase material is estimated as an application of this method. The calculated results are in good agreement with experimental ones.

Theoretical and experimental research on slip and uplift of the timber-concrete composite beam

BioResources ◽  
2020 ◽  
Vol 15 (3) ◽  
pp. 7079-7099
Author(s):  
Jianying Chen ◽  
Guojing He ◽  
Xiaodong (Alice) Wang ◽  
Jiejun Wang ◽  
Jin Yi ◽  
...  
Keyword(s):  
Differential Equations ◽  
Deformation Theory ◽  
Concrete Slab ◽  
Theoretical Calculations ◽  
Structural Element ◽  
Structural Efficiency ◽  
Theoretical Investigations ◽  
New Type ◽  
Interlayer Slip ◽  
Good Agreement

Timber-concrete composite beams are a new type of structural element that is environmentally friendly. The structural efficiency of this kind of beam highly depends on the stiffness of the interlayer connection. The structural efficiency of the composite was evaluated by experimental and theoretical investigations performed on the relative horizontal slip and vertical uplift along the interlayer between composite’s timber and concrete slab. Differential equations were established based on a theoretical analysis of combination effects of interlayer slip and vertical uplift, by using deformation theory of elastics. Subsequently, the differential equations were solved and the magnitude of uplift force at the interlayer was obtained. It was concluded that the theoretical calculations were in good agreement with the results of experimentation.

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

2018 ◽  
Author(s):  
Alejandro Lara ◽  
Maximiliano Riquelme ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Electron Density ◽  
Partition Coefficients ◽  
Dna Bases ◽  
Atomic Charges ◽  
Free Energies ◽  
Solvation Model ◽  
Minimal Basis ◽  
Methylated Dna ◽  
Implicit Solvation Model ◽  
Good Agreement

<div> <div> <div> <p>Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have been also used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in vac- uum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account deriving the atomic charges of polar DNA bases and when the energy needed to polarize the electron den- sity of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogues. Comparison of the two partitioning methods Hirsheld-I and Minimal Basis Iterative Stockholder (MBIS) revealed some deficiencies in the Hirshfeld-I method related to nonexistent isolated anionic nitrogen pro-atoms used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model are in good agreement with the experimental values. </p> </div> </div> </div>

Numerical Modeling of Evolution of Boundary Between Incompressible Gas and Liquid in Two-Dimensional Region

2006 ◽  
Vol 4 ◽  
pp. 224-236
Author(s):  
A.S. Topolnikov
Keyword(s):  
Numerical Modeling ◽  
Interphase Boundary ◽  
Incompressible Liquid ◽  
Stokes Equations ◽  
Numerical Code ◽  
Navier Stokes ◽  
Two Phase ◽  
Navier Stokes Equations ◽  
Incompressible Media ◽  
Good Agreement

The paper is devoted to numerical modeling of Navier–Stokes equations for incompressible media in the case, when there exist gas and liquid inside the rectangular calculation region, which are separated by interphase boundary. The set of equations for incompressible liquid accounting for viscous, gravitational and surface (capillary) forces is solved by finite-difference scheme on the spaced grid, for description of interphase boundary the ideology of Level Set Method is used. By developed numerical code the set of hydrodynamic problems is solved, which describe the motion of two-phase incompressible media with interphase boundary. As a result of numerical simulation the solutions are obtained, which are in good agreement with existing analytical and experimental solutions.

The effect of two-phase flow regime on hydrodynamics and mass transfer in a horizontal-tube gas-liquid reactor

1985 ◽  
Vol 50 (3) ◽  
pp. 745-757 ◽  
Author(s):  
Andreas Zahn ◽  
Lothar Ebner ◽  
Kurt Winkler ◽  
Jan Kratochvíl ◽  
Jindřich Zahradník
Keyword(s):  
Mass Transfer ◽  
Pressure Drop ◽  
Flow Regime ◽  
Liquid Flow ◽  
Horizontal Tube ◽  
Liquid Holdup ◽  
Two Phase ◽  
Flow Rates ◽  
Type Relation ◽  
Good Agreement

The effect of two-phase flow regime on decisive hydrodynamic and mass transfer characteristics of horizontal-tube gas-liquid reactors (pressure drop, liquid holdup, kLaL) was determined in a cocurrent-flow experimental unit of the length 4.15 m and diameter 0.05 m with air-water system. An adjustable-height weir was installed in the separation chamber at the reactor outlet to simulate the effect of internal baffles on reactor hydrodynamics. Flow regime maps were developed in the whole range of experimental gas and liquid flow rates both for the weirless arrangement and for the weir height 0.05 m, the former being in good agreement with flow-pattern boundaries presented by Mandhane. In the whole range of experi-mental conditions pressure drop data could be well correlated as a function of gas and liquid flow rates by an empirical exponential-type relation with specific sets of coefficients obtained for individual flow regimes from experimental data. Good agreement was observed between values of pressure drop obtained for weirless arrangement and data calculated from the Lockhart-Martinelli correlation while the contribution of weir to the overall pressure drop was well described by a relation proposed for the pressure loss in closed-end tubes. In the region of negligible weir influence values of liquid holdup were again succesfully correlated by the Lockhart-Martinelli relation while the dependence of liquid holdup data on gas and liquid flow rates obtained under conditions of significant weir effect (i.e. at low flow rates of both phases) could be well described by an empirical exponential-type relation. Results of preliminary kLaL measurements confirmed the decisive effect of the rate of energy dissipation on the intensity of interfacial mass transfer in gas-liquid dispersions.

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