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A diffusion-reaction-deformation coupled model is employed and implemented as a user-defined element (UEL) subroutine in the commercial finite element software package ABAQUS.

Chemical reaction and diffusion are treated as two distinct processes by introducing the extent of reaction and the diffusion concentration as two kinds of independent variables, for which the independent governing equations for chemical reaction and diffusion processes are obtained. Furthermore, an exponential form of chemical kinetics, instead of the linearly phenomenological relation, between the reaction rate and the chemical affinity is used to describe reaction process. As a result, complex chemical reaction can be simulated, no matter it is around or away from equilibrium.

Two numerical examples are presented, one for validation of the model and another for the modeling of the deflection of a plane caused by a chemical reaction.

1. Independent governing equations for diffusion and reaction processes are given. 2. An exponential relation between the reaction rate and its driving force is employed. 3. The UEL subroutine is used to implement the finite element procedure.

The purpose of this work is to study heat and mass transfer from mixed convection flow of polar fluid along a plate in porous media with chemical reaction.

The governing equations for this problem are solved numerically.

Polar fluids behave very differently from Newtonian fluids.

This work is original as little work has been reported for polar fluids.

In the recent work, a new blast-wave impact-mitigation concept involving the use of a protective structure consisting of bimolecular reactants (polyvinyl pyridine+cyclohexyl chloride), capable of undergoing a chemical reaction (to form polyvinyl pyridinium ionic salt) under shockwave loading conditions, was investigated using all-atom reactive equilibrium and non-equilibrium molecular-dynamics analyses. The purpose of this paper is to reveal the beneficial shockwave dispersion/attenuation effects offered by the chemical reaction, direct simulations of a fully supported single planar shockwave propagating through the reactive mixture were carried out, and the structure of the shock front examined as a function of the extent of the chemical reaction (i.e. as a function of the strength of the incident shockwave). The results obtained clearly revealed that chemical reactions give rise to considerable broadening of the shockwave front. In the present work, the effect of chemical reactions and the structure of the shockwaves are investigated at the continuum level.

Specifically, the problem of the (conserved) linear-momentum accompanying the interaction of an incident shockwave with the protective-structure/protected-structure material interface has been investigated, within the steady-wave/structured-shock computational framework, in order to demonstrate and quantify an increase in the time period over which the momentum is transferred and a reduction in the peak loading experienced by the protected structure, both brought about by the occurrence of the chemical reaction (within the protective structure).

The results obtained clearly revealed the beneficial shock-mitigation effects offered by a protective structure capable of undergoing a chemical reaction under shock-loading conditions.

To the authors’ knowledge, the present manuscript is the first report dealing with a continuum-level analysis of the blast-mitigation potential of chemical reactions.

This paper aims to describe the physical and numerical modeling of a new computational fluid dynamics solver for hypersonic flows in thermo-chemical non-equilibrium. The code uses a blend of numerical techniques to ensure accuracy and robustness and to provide scalability for advanced hypersonic physics and complex three-dimensional (3D) flows.

The solver is based on an edge-based stabilized finite element method (FEM). The chemical and thermal non-equilibrium systems are loosely-coupled to provide flexibility and ease of implementation. Chemical non-equilibrium is modeled using a laminar finite-rate chemical kinetics model while a two-temperature model is used to account for thermodynamic non-equilibrium. The systems are solved implicitly in time to relax numerical stiffness. Investigations are performed on various canonical hypersonic geometries in two-dimensional and 3D.

The comparisons with numerical and experimental results demonstrate the suitability of the code for hypersonic non-equilibrium flows. Although convergence is shown to suffer to some extent from the loosely-coupled implementation, trading a fully-coupled system for a number of smaller ones improves computational time. Furthermore, the specialized numerical discretization offers a great deal of flexibility in the implementation of numerical flux functions and boundary conditions.

The FEM is often disregarded in hypersonics. This paper demonstrates that this method can be used successfully for these types of flows. The present findings will be built upon in a later paper to demonstrate the powerful numerical ability of this type of solver, particularly with respect to robustness on highly stretched unstructured anisotropic grids.

Numerical methods are used to solve double diffusion driven reactive flow transport problems in deformable fluid‐saturated porous media. In particular, the temperature dependent reaction rate in the non‐equilibrium chemical reactions is considered. A general numerical solution method, which is a combination of the finite difference method in FLAC and the finite element method in FIDAP, to solve the fully coupled problem involving material deformation, pore‐fluid flow, heat transfer and species transport/chemical reactions in deformable fluid‐saturated porous media has been developed. The coupled problem is divided into two sub‐problems which are solved interactively until the convergence requirement is met. Owing to the approximate nature of the numerical method, it is essential to justify the numerical solutions through some kind of theoretical analysis. This has been highlighted in this paper. The related numerical results, which are justified by the theoretical analysis, have demonstrated that the proposed solution method is useful for and applicable to a wide range of fully coupled problems in the field of science and engineering.

The purpose of this paper is to scrutinize the effects of nonlinear thermal radiation and thermal stratification effects on the flow of three-dimensional Eyring-Powell 36 nm alumina-water nanofluid within the thin boundary layer in the presence of quartic autocatalytic kind of chemical reaction effects, and to unravel the effects of a magnetic field parameter, random motion of the tiny nanoparticles and volume fraction on the flow.

The chemical reaction between homogeneous (Eyring-Powell 36 nm alumina-water) bulk fluid and heterogeneous (three molecules of the catalyst at the surface) in the flow of magnetohydrodynamic three-dimensional flow is modeled as a quartic autocatalytic kind of chemical reaction. The electromagnetic radiation which occurs within the boundary layer is treated as the nonlinear form due to the fact that Taylor series expansion may not give full details of such effects within the boundary layer. With the aid of appropriate similarity variables, the nonlinear coupled system of partial differential equation which models the flow was reduced to ordinary differential equation boundary value problem.

A favorable agreement of the present results is obtained by comparing it for a limiting case with the published results; hence, reliable results are presented. The concentration of homogeneous bulk fluid (Eyring-Powell nanofluid) increases and decreases with ϕ and P_r, respectively. The increase in the value of magnetic field parameter causes vertical and horizontal velocities of the flow within the boundary layer to decrease significantly. The decrease in the vertical and horizontal velocities of Eyring-Powell nanofluid flow within the boundary layer is guaranteed due to an increase in the value of M. Concentration of homogeneous fluid increases, while the concentration of the heterogeneous catalyst at the wall decreases with M.

Considering the industrial applications of thermal stratification in solar engineering and polymer processing where the behavior of the flow possesses attributes of Eyring-Powell 36 nm alumina-water, this paper presents the solution of the flow problem considering 36 nm alumina nanoparticles, thermophoresis, stratification of thermal energy, Brownian motion and nonlinear thermal radiation. In addition, the aim and objectives of this paper fill such vacuum in the industry.

The purpose of this paper is to introduce and analyze a new blast-wave impact-mitigation concept using advanced computational methods and tools. The concept involves the use of a protective structure consisting of bimolecular reactants displaying a number of critical characteristics, including: a high level of thermodynamic stability under ambient conditions (to ensure a long shelf-life of the protective structure); the capability to undergo fast/large-yield chemical reactions under blast-impact induced shock-loading conditions; large negative activation and reaction volumes to provide effective attenuation of the pressure-dominated shockwave stress field through the volumetric-energy storing effects; and a large activation energy for efficient energy dissipation. The case of a particular bimolecular chemical reaction involving polyvinyl pyridine and cyclohexyl chloride as reactants and polyvinyl pyridinium ionic salt as the reaction product is analyzed.

Direct simulations of single planar shockwave propagations through the reactive mixture are carried out, and the structure of the shock front examined, as a function of the occurrence of the chemical reaction. To properly capture the shockwave-induced initiation of the chemical reactions during an impact event, all the calculations carried out in the present work involved the use of all-atom molecular-level equilibrium and non-equilibrium reactive molecular-dynamics simulations. In other words, atomic bonding is not pre-assigned, but is rather determined dynamically and adaptively using the concepts of the bond order and atomic valence.

The results obtained clearly reveal that when the chemical reactions are allowed to take place at the shock front and in the shockwave, the resulting shock front undergoes a considerable level of dispersion. Consequently, the (conserved) linear momentum is transferred (during the interaction of the protective-structure borne shockwaves with the protected structure) to the protected structure over a longer time period, while the peak loading experienced by the protected structure is substantially reduced.

To the authors’ knowledge, the present work is the first attempt to simulate shock-induced chemical reactions at the molecular level, for purposes of blast-mitigation.

The purpose of this paper is to numerically investigate the three-dimensional (3D) reacting turbulent two-phase flow field of a scaled swirl-stabilized gas turbine combustor using the commercial computational fluid dynamic (CFD) software ANSYS FLUENT. The first scope of the study aims to explicitly compare the predictive capabilities of two turbulence models namely Unsteady Reynolds Averaged Navier-Stokes and Scale Adaptive Simulation for a reasonable trade-off between accuracy of results and global computational cost when applied to simulate swirl-stabilized spray combustion. The second scope of the study is to couple chemical reactions to the turbulent flow using a realistic chemistry model and also to model the local chemical non-equilibrium(NEQ) effects caused by turbulent strain such as flame stretching.

Standard Eulerian and Lagrangian formulations are used to describe both gaseous and liquid phases, respectively. The computing method includes a two-way coupling in which phase properties and spray source terms are interchanging between the two phases within each coupling time step. The fuel used is liquid jet-A1 which is injected in the form of a polydisperse spray and the droplet evaporation rate is calculated using the infinite conductivity model. One-component (n-decane) and two-component fuels (n-decane+toluene) are used as jet-A1 surrogates. The combustion model is based on the mean mixture fraction and its variance, and a presumed-probability density function is used to model turbulent-chemistry interactions. The instantaneous thermochemical state necessary for the chemistry tabulation is determined by using initially the equilibrium (EQ) assumption and thereafter, detailed NEQ calculations through the steady flamelets concept. The combustion chemistry of these surrogates is represented through a reduced chemical kinetic mechanism (CKM) comprising 1,045 reactions among 139 species, derived from the detailed jet-A1 surrogate model, JetSurf 2.0 using a sensitivity based method, Alternate Species Elimination.

Numerical results of the gas velocity, the gas temperature and the species molar fractions are compared with their experimental counterparts obtained from a steady state flame available in the literature. It is observed that, SAS coupled to the tabulated flamelet-based chemistry, predicts reasonably the main flame trends, while URANS even provided with the same combustion model and computing resources, leads to a poor prediction of the global flame trends, emphasizing the asset of a proper resolution when simulating spray flames.

The steady flamelet model even coupled with a robust turbulence model does not reproduce accurately the trend of species with slow oxidation kinetics such as CO and H2, because of the restrictiveness of the solutions space of flamelet equations and the assumption of unity Lewis for all species.

This work is adding a contribution for spray flame modeling and can be seen as an extension to the significant efforts for the modeling of gaseous flames using robust turbulence models coupled with the tabulated flamelet-based chemistry approach to considerably reduce computing cost. The exclusive use of a commercial CFD code widely used in the industry allows a direct application of this simulation approach to industrial configurations while keeping computing cost reasonable.

This study is useful to engineers interested in designing combustors of gas turbines and others combustion systems fed with liquid fuels.

The purpose of this study is to present the significance of Joule heating, viscous dissipation, magnetic field and slip condition on the boundary layer flow of an electrically conducting Boussinesq couple-stress fluid induced by an exponentially stretching sheet embedded in a porous medium under the effect of the magnetic field of the variable kind. The heat transfer phenomenon is accounted for under thermal radiation, Joule and viscous dissipation effects.

The governing nonlinear partial differential equations are transformed to the nonlinear ordinary differential equations (ODEs) by using some appropriate dimensionless variables and then the consequential nonlinear ODEs are solved numerically by making the use of the well-known shooting iteration technique along with the standard fourth-order Runge–Kutta integration scheme. The impact of emerging flow parameters on velocity and temperature profiles, streamlines, local skin friction coefficient and Nusselt number are described comprehensively through graphs and tables.

Results reveal that the velocity profile is observed to diminish considerably within the boundary layer in the presence of a magnetic field and slip condition. The enhanced radiation parameter is to decline the temperature field. The slip effect is favorable for fluid flow.

Till now, slip effect on Boussinesq couple-stress fluid over an exponentially stretching sheet embedded in a porous medium has not been explored. The present results are validated with the previously published study and found to be highly satisfactory.

The purpose of this study is to investigate the effects of entropy generation of some embedded thermophysical properties on heat and mass transfer of pulsatile flow of non-Newtonian nanofluid flows between two porous parallel plates in the presence of Lorentz force are taken into account in this research.

The governing partial differential equations (PDEs) were nondimensionalized using suitable nondimensional quantities to transform the PDEs into a system of coupled nonlinear PDEs. The resulting equations are solved using the spectral relaxation method due to the effectiveness and accuracy of the method. The obtained velocity and temperature profiles are used to compute the entropy generation rate and Bejan number. The influence of various flow parameters on the velocity, temperature, entropy generation rate and Bejan number are discussed graphically.

The results indicate that the energy losses can be minimized in the system by choosing appropriate values for pertinent parameters; when thermal conductivity is increasing, this leads to the depreciation of entropy generation, and while this increment in thermal conductivity appreciates the Bejan number, the Eckert number on entropy generation and Bejan number, the graph shows that each time of increase in Eckert will lead to rising of entropy generation while this increase shows a reduction in Bejan number. To shed more light, these results were further demonstrated graphically. The current research was very well supported by prior literature works.

All results are presented graphically, and the results in this article are anticipated to be helpful in the area of engineering.