Intrinsic Diffusivities and Modeling of the Diffusion Multiples

2008 ◽  
Vol 273-276 ◽  
pp. 105-112
Author(s):  
Marek Danielewski ◽  
Bartłomiej Wierzba
Keyword(s):  
Experimental Data ◽  
Partial Molar Volumes ◽  
Multicomponent Diffusion ◽  
Frame Of Reference ◽  
Calphad Approach ◽  
Diffusion Multiple ◽  
Fixed Frame ◽  
Multiphase Systems ◽  
Simulation Results ◽  
Good Agreement

In order to model the diffusion in multicomponent and multiphase systems we define and use the volume fixed frame of reference. In this unique frame all diffusion fluxes are expressed by the combined Darken-Nernst-Planck formulae. The components mobility is estimated using the NIST data and Calphad approach. The resulting CADiff method is used for the modeling (inter)diffusion process in the multicomponent diffusion multiple. We shows results for the IN718-Rene88 terminal compositions. Comparison of the simulation results with experimental data shows good agreement. The presented CADiff method allows to model interdiffusion in multicomponent non-ideal systems. When the thermodynamical data are available, the method allows to include reactions, variable partial molar volumes and effect of stress.

The penetration and ricochet of ogive-nosed rigid projectiles obliquely impacting metallic targets

2021 ◽  
pp. 204141962110377
Author(s):  
Yaniv Vayig ◽  
Zvi Rosenberg
Keyword(s):  
Experimental Data ◽  
Numerical Simulations ◽  
Dynamic Pressure ◽  
Oblique Impacts ◽  
Simulation Results ◽  
The Impact ◽  
Penetration Depths ◽  
Resistance To Penetration ◽  
Good Agreement

A large number of 3D numerical simulations were performed in order to follow the trajectory changes of rigid CRH3 ogive-nosed projectiles, impacting semi-infinite metallic targets at various obliquities. These trajectory changes are shown to be related to the threshold ricochet angles of the projectile/target pairs. These threshold angles are the impact obliquities where the projectiles end up moving in a path parallel to the target’s face. They were found to depend on a non-dimensional entity which is equal to the ratio between the target’s resistance to penetration and the dynamic pressure exerted by the projectile upon impact. Good agreement was obtained by comparing simulation results for these trajectory changes with experimental data from several published works. In addition, numerically-based relations were derived for the penetration depths of these ogive-nosed projectiles at oblique impacts, which are shown to agree with the simulation results.

New module for channeling radiation simulation in Geant4

2021 ◽  
Vol 16 (12) ◽  
pp. P12042
Author(s):  
A.A. Savchenko ◽  
W. Wagner
Keyword(s):  
Experimental Data ◽  
Single Crystals ◽  
Dipole Approximation ◽  
Relativistic Electrons ◽  
Planar Channeling ◽  
Classical Approach ◽  
Electrons And Positrons ◽  
Simulation Results ◽  
Channeling Radiation ◽  
Good Agreement

Abstract We present a new C++ module for simulation of channeling radiation to be implemented in Geant4 as a discrete physical process. The module allows simulation of channeling radiation from relativistic electrons and positrons with energies above 100 MeV for various types of single crystals. In this paper, we simulate planar channeling radiation applying the classical approach in the dipole approximation as a first attempt not yet considering other contributory processes. Simulation results are proved to be in a rather good agreement with experimental data.

THE CORRELATION BETWEEN BOND ANGLE DISTRIBUTION AND THE COORDINATION OF SILICA LIQUID UNDER PRESSURE

2012 ◽  
Vol 26 (20) ◽  
pp. 1250117 ◽  
Author(s):  
L. T. VINH ◽  
N. V. HUY ◽  
P. K. HUNG
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Bond Angle ◽  
Simple Expression ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Bond Angle Distribution ◽  
Simulation Results ◽  
Substantial Change ◽  
Good Agreement

Molecular dynamics simulation is carried out for liquid SiO 2 at pressure ranged from zero to 30 GPa and by using BKS, Born–Mayer type and Morse–Stretch potentials. The constructed models reproduce well the experimental data in terms of mean coordination number, bond angle and pair radial distribution function. Furthermore, the density of all samples can be expressed by a linear function of fractions SiO x. It is found that the topology of units SiO x and linkages OSi y is unchanged upon compression although the liquid undergoes substantial change in its network structure. Consequently, the partial bond angle distribution for SiO x and OSi y is identical for all samples constructed by the same potential. This result allows to establishing a simple expression between total bond angle distribution (BAD) and fraction of SiO x and OSi y. The simulation shows a good agreement between the calculation and simulation results for both total O–Si–O and Si–O–Si BADs. This supports a technique to estimate amount of units SiO x and linkages OSi y on base of total Si–O–Si and O–Si–O BADs measured experimentally.

Simulation on Coal Devolatilization Combined a Multi-Step Kinetic Model with Chemkin Software

2012 ◽  
Vol 608-609 ◽  
pp. 1375-1382
Author(s):  
Rui Zhang ◽  
Qin Hui Wang ◽  
Zhong Yang Luo ◽  
Meng Xiang Fang
Keyword(s):  
Experimental Data ◽  
Kinetic Model ◽  
Intermediate Product ◽  
Coal Combustion ◽  
Model Complexity ◽  
Coal Pyrolysis ◽  
Simple Application ◽  
Calculation Results ◽  
Simulation Results ◽  
Good Agreement

As the first step in coal combustion and gasification, coal devolatilization has significant effect on reaction process. Previous coal devolatilization models have some disadvantages, such as poor flexibility, model complexity, and requirement of characterization parameters. Recently, Sommariva et al. have proposed a multi-step kinetic model of coal devolatilization. This model avoids the disadvantages mentioned above and can predict elemental composition of tar and char. In this paper, the mechanism of this model has been revised for simple application to Chemkin. Revision method is that some reactions are split into more reactions by using one pseudo-intermediate-product to replace several final products. Simulation results show that calculation results from revised mechanism compare quite well with that from original mechanism and have good agreement with experimental data. The revised mechanism is accurate and can be applied to Chemkin very easily, which gives it wide application to simulation of coal pyrolysis, gasification and combustion.

Characterization of effects of selected organic substances on decomposition of hydrogen peroxide during Fenton reaction

2004 ◽  
Vol 49 (4) ◽  
pp. 129-134 ◽  
Author(s):  
K.C. Namkung ◽  
A. Aris ◽  
P.N. Sharratt
Keyword(s):  
Experimental Data ◽  
Hydrogen Peroxide ◽  
Fenton Reaction ◽  
Reactive Black 5 ◽  
Organic Substances ◽  
Oxidation Model ◽  
Simulation Results ◽  
Good Agreement

This study aims to investigate the effects of selected organic substances on the degradation of hydrogen peroxide during the Fenton reaction. Since the presence of organic substances can strongly affect the mechanism of the Fenton reaction, the information on effects of organic substances on the reaction would be a vital guide to the success of its application to the destruction of organics in wastewater. Several organic compounds having different structures were selected as model pollutants: 4-chlorophenol, 1,4-dioxane, chloroform, a dye (reactive black-5), and EDTA. Oxidation of 4-chlorophenol and reactive black-5 resulted in enormously fast degradation of hydrogen peroxide, while others such as 1,4-dioxane and chloroform showed much slower degradation. These experimental data were compared to simulation results from a computational model based on a simple áOH-driven oxidation model. Modelling results for chloroform and 1,4-dioxane were in relatively good agreement with the experimental data, while those for 4-chlorophenol and reactive black-5 were very different from the experimental data. The results for EDTA showed a different trend to those for other compounds. From these results, classification of organic substances into several sub-groups was tried.

In-plane Thermal and Electronic Transport in Quantum Dot Superlattice

2001 ◽  
Vol 677 ◽  
Author(s):  
A. Khitun ◽  
J.L. Liu ◽  
K.L. Wang ◽  
G. Chen
Keyword(s):  
Experimental Data ◽  
Thermal Properties ◽  
Quantum Dot ◽  
Electronic Transport ◽  
Lattice Thermal Conductivity ◽  
Phonon Transport ◽  
Host Materials ◽  
Simulation Results ◽  
Germanium Quantum Dots ◽  
Good Agreement

ABSTRACTWe present a theoretical model in order to describe both thermal and electronic in-plane transports in quantum dot superlattice. The model takes into account the modifications of electron and phonon transport due to the space confinement caused by the mismatch in electronic and thermal properties between dot and host materials. The developed model provides the analysis of the in-plane superlattice electronic and thermal properties versus quantum dot size and their arrangement. Numerical calculations were carried out for a structure that consists of multiple layers of Si with regimented germanium quantum dots. The simulation results of the lattice thermal conductivity are in a good agreement with experimental data.

scholarly journals Sn-Ni-Bi liquid phase thermodynamic properties

2011 ◽  
Vol 9 (1) ◽  
pp. 149-156 ◽  
Author(s):  
Nikolina Milcheva ◽  
Jolanta Romanowska ◽  
Gueorgui Vassilev
Keyword(s):  
Experimental Data ◽  
Liquid Phase ◽  
Thermodynamic Properties ◽  
Binary Systems ◽  
Isopiestic Method ◽  
Miscibility Gap ◽  
Calphad Approach ◽  
Activity Data ◽  
General Solution Model ◽  
Good Agreement

AbstractExperimental data of bismuth activity coefficients at 1773 K were obtained by isopiestic method and compared to calculated values. Thermodynamic properties of the Sn-Ni-Bi liquid phase were estimated by means of the general solution model and by the methods of Kohler. Description of the ternary liquid phase (Gibbs excess energy dependence on the temperature and the composition) was achieved by using available thermodynamic data of the constitutive binary systems (Ni-Bi, Sn-Bi, Sn-Ni). A comparison between calculated quantities and experimental data wasconducted. The present assessment with thermodynamically optimized values of the system Sn-Ni-Bi (obtained by the CALPHAD approach) was in good agreement. The suggested appearance of a liquid phase miscibility gap at high temperatures is in agreement with the experimental bismuth activity data and with the assessed thermochemical functions.

scholarly journals Thermodynamic modelling of the binary indium-lithium system, a promising li-ion battery material

2021 ◽  
pp. 41-41
Author(s):  
Wojciech Gierlotka ◽  
Władysław Gąsior ◽  
Adam Dębski ◽  
Miłosz Zabrocki
Keyword(s):  
Experimental Data ◽  
Ternary Systems ◽  
Calphad Approach ◽  
Li Ion Battery ◽  
System A ◽  
Proposed Model ◽  
Component Systems ◽  
Li Ion ◽  
Battery Material ◽  
Good Agreement

The binary In - Li system is a promising Li-ion battery anode material as well as a part of the important ternary Ge - In - Li system. The thermodynamic descriptions of metallic systems are widely used to retrieve information necessary for alloy applications. In this work, a thermodynamic model of a binary indium - lithium system prepared by the Calphad approach is proposed. The liquid phase was described by an associate model, and the solid phases determined by the ab-initio calculation were included in thermodynamic modeling. The obtained set of self-consistent thermodynamic parameters well reproduces the available experimental data and enables further calculations of multi-component systems. A good agreement between the calculations and the available experimental data was found. The proposed model can be used for further descriptions of ternary systems.

Reversible Stepwise Motion by a Novel Symmetric Scratch Drive Actuator

2002 ◽  
Author(s):  
Shawn Chen ◽  
Wensyang Hsu
Keyword(s):  
Experimental Data ◽  
Material Properties ◽  
Previous Literature ◽  
Geometrical Parameters ◽  
Driving Voltage ◽  
Analysis Scheme ◽  
Simulation Results ◽  
Good Agreement

A novel symmetric scratch drive actuator (SSDA) capable of two-way motion is proposed here. An analysis scheme is presented, and also can be applied to the conventional scratch drive actuator (SDA). The analysis derived here is the first to be able to relate the step increment and driving voltage with given geometrical parameters and material properties for SSDA or SDA. In order to verify the analysis, the simulation results are compared to experimental data of SDA in previous literature [1], and it shows good agreement. In the analysis of SSDA, it is found that SSDA can provide the same order of step increment with the same driving voltage, and it may move in two directions by one device.

Modeling of the costs of the phases of the water-oil mixture in the ascending streams

2006 ◽  
Vol 4 ◽  
pp. 145-155
Author(s):  
A.M. Ilyasov
Keyword(s):  
Experimental Data ◽  
Steady Flow ◽  
Multiphase Systems ◽  
Good Agreement

The steady flow of a water-oil dispersion mixture in an oil producing well is simulated in the paper. On the basis of the equations of mechanics of multiphase systems, a model is proposed for predicting the phase costs in the ascending stream. For stabilized, almost vertical flows, a good agreement with the experimental data was obtained.

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