Amgad Salama

Numerical investigation of nanoparticles transport in anisotropic porous media

In this work the problem related to the transport of nanoparticles in anisotropic porous media is investigated numerically using the multipoint flux approximation. Anisotropy of porous media properties is an essential feature that exists almost everywhere in subsurface formations. In anisotropic media, the flux and the pressure gradient vectors are no longer collinear and therefore interesting patterns emerge. The transport of nanoparticles in subsurface formations is affected by several complex processes including surface charges, heterogeneity of nanoparticles and soil grain collectors, interfacial dynamics of double-layer and many others. We use the framework of the theory of filtration in this investigation. Processes like particles deposition, entrapment, as well as detachment are accounted for. From the numerical methods point of view, traditional two-point flux finite difference approximation cannot handle anisotropy of media properties. Therefore, in this work we use the multipoint flux approximation (MPFA). In this technique, the flux components are affected by more neighboring points as opposed to the mere two points that are usually used in traditional finite volume methods. We also use the experimenting pressure field approach which automatically constructs the global system of equations by solving multitude of local problems. This approach facilitates to a large extent the construction of the global system. A set of numerical examples is considered involving two-dimensional rectangular domain. A source of nanoparticles is inserted in the middle of the anisotropic layer. We investigate the effects of both anisotropy angle and anisotropy ratio on the transport of nanoparticles in saturated porous media. It is found that the concentration plume and porosity contours follow closely the principal direction of anisotropy of permeability of the central domain.

A Multipoint Flux Approximation of the Steady-State Heat Conduction Equation in Anisotropic Media

In this work, we introduce multipoint flux (MF) approximation method to the problem of conduction heat transfer in anisotropic media. In such media, the heat flux vector is no longer coincident with the temperature gradient vector. In this case, thermal conductivity is described as a second order tensor that usually requires, at least, six quantities to be fully defined in general three-dimensional problems. The two-point flux finite differences approximation may not handle such anisotropy and essentially more points need to be involved to describe the heat flux vector. In the framework of mixed finite element method (MFE), the MFMFE methods are locally conservative with continuous normal fluxes. We consider the lowest order Brezzi–Douglas–Marini (BDM) mixed finite element method with a special quadrature rule that allows for nodal velocity elimination resulting in a cell-centered system for the temperature. We show comparisons with some analytical solution of the problem of conduction heat transfer in anisotropic long strip. We also consider the problem of heat conduction in a bounded, rectangular domain with different anisotropy scenarios. It is noticed that the temperature field is significantly affected by such anisotropy scenarios. Also, the technique used in this work has shown that it is possible to use the finite difference settings to handle heat transfer in anisotropic media. In this case, heat flux vectors, for the case of rectangular mesh, generally require six points to be described.

Numerical and dimensional investigation of two-phase countercurrent imbibition in porous media

In this paper, we introduce a numerical solution of the problem of two-phase immiscible flow in porous media. In the first part of this work, we present the general conservation laws for multiphase flows in porous media as outlined in the literature for the sake of completion where we emphasize the difficulties associated with these equations in their primitive form and the fact that they are, generally, unclosed. The second part concerns the 1D computation for dimensional and non-dimensional cases and a theoretical analysis of the problem under consideration. A time-scale based on the characteristic velocity is used to transform the macroscopic governing equations into a non-dimensional form. The resulting dimensionless governing equations involved some important dimensionless physical parameters such as Bond number Bo, capillary number Ca and Darcy number Da. Numerical experiments on the Bond number effect is performed for two cases, gravity opposing and assisting. The theoretical analysis illustrates that common formulations of the time-scale forces the coefficient Da^1^/^2/Ca to be equal to one, while formulation of dimensionless time based on a characteristic velocity allows the capillary and Darcy numbers to appear in the dimensionless governing equation which leads to a wide range of scales and physical properties of fluids and rocks. The results indicate that the buoyancy effects due to gravity force take place depending on the location of the open boundary.

Modeling and Simulation of Nanoparticle Transport in Multiphase Flows in Porous Media: CO2 Sequestration

Geological storage of anthropogenic CO2 emissions in deep saline aquifers has recently received tremendous attention in the scientific literature. Injected CO2 plume buoyantly accumulates at the top part of the deep aquifer under a sealing cap rock, and some concern that the high-pressure CO2 could breach the seal rock. However, CO2 will diffuse into the brine underneath and generate a slightly denser fluid that may induce instability and convective mixing. Onset times of instability and convective mixing performance depend on the physical properties of the rock and fluids, such as permeability and density contrast. The novel idea is to adding nanoparticles to the injected CO2 to increase density contrast between the CO2-rich brine and the underlying resident brine and, consequently, decrease onset time of instability and increase convective mixing. As far as it goes, only few works address the issues related to mathematical and numerical modeling aspects of the nanoparticles transport phenomena in CO2 storages. In the current work, we will present mathematical models to describe the nanoparticles transport carried by injected CO2 in porous media. Buoyancy and capillary forces as well as Brownian diffusion are important to be considered in the model. IMplicit Pressure Explicit Saturation-Concentration (IMPESC) scheme is used and a numerical simulator is developed to simulate the nanoparticles transport in CO2 storages.

An Equation-Type Approach for the Numerical Solution of the Partial Differential Equations Governing Transport Phenomena in Porous Media

A new technique for the numerical solution of the partial differential equations governing transport phenomena in porous media is introduced. In this technique, the governing equations as depicted from the physics of the problem are used without extra manipulations. In other words, there is no need to reduce the number of governing equations by some sort of mathematical manipulations. This technique enables the separation of the physics part of the problem and the solver part, which makes coding more robust and could be used in several other applications with little or no modifications (e.g., multi-phase flow in porous media). In this method, one abandons the need to construct the coefficient matrix for the pressure equation. Alternatively, the coefficients are automatically generated within the solver routine. We show examples of using this technique to solving several flow problems in porous media.

3D thermal hydraulic simulation of the hot channel of a typical material testing reactor under normal operation conditions

Abstract The hot channel in a typical Material Testing Reactor (MTR) is subjected to 3D simulation. Because of the existence of similarity planes, only a quarter of the hot channel including meat thickness, clad, and coolant channel is considered for CFD analysis using the FLUENT code. For the simulation, steady state normal operation regime at the reactor nominal power is assumed. In order to build confidence in our modeling approach, the results obtained in this work are compared with those obtained from the one-dimensional simulation code, MTRTHA. That is, modified variables were generated in order to match those obtained by MTRTHA and to allow comparisons. Quite good agreement is generally observed, however, the maximum clad surface temperature predicted by the 3D calculations, located at the clad mid-width, is higher than the 1D prediction by about 8°C but still below the onset of subcooled boiling by adequate safety margin. The results show quite interesting 3D patterns in both the flow field and the heat transfer. Temperature profiles, velocity profiles and contours are all presented to highlight the essential 3D features of this system.

Three-Dimensional, Numerical Investigation of Flow and Heat Transfer in Rectangular Channels Subject to Partial Blockage

Numerical simulation of flow and heat transfer in two adjacent channels is conducted with one of the channels partially blocked. This system simulates typical channels of a material testing reactor. The blockage is assumed due to the buckling of one of the channel plates inward along its width. The blockage ratio considered in this work is defined as the ratio between the cross-sectional area of the blocked and the unblocked channel. In this work, we consider a blockage ratio of approximately 40%. However, the blockage is different along the width of the channel, ranging from 0% at the end of the channel to 90% in the middle. The channel walls are sandwiching volumetric heat sources that vary spatially as chopped cosine functions. Interesting patterns are highlighted and investigated. The reduction in the flow area of one channel results in the flow redistributing among the two channels according to the changes in their hydraulic conductivities. The results of the numerical simulations show that the maximum wall temperature in the blocked channel is well below the boiling temperature at the operating pressure.

A conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation

Molecular simulation could provide detailed description of fluid systems when compared to experimental techniques. They can also replace equations of state; however, molecular simulation usually costs considerable computational efforts. Several techniques have been developed to overcome such high computational costs. In this paper, two early rejection schemes, a conservative and a hybrid one, are introduced. In these two methods, undesired configurations generated by the Monte Carlo trials are rejected earlier than it would when using conventional algorithms. The methods are tested for structureless single-component Lennard–Jones particles in both canonical and NVT-Gibbs ensembles. The computational time reduction for both ensembles is observed at a wide range of thermodynamic conditions. Results show that computational time savings are directly proportional to the rejection rate of Monte Carlo trials. The proposed conservative scheme has shown to be successful in saving up to 40% of the computational time in the canonical ensemble and up to 30% in the NVT-Gibbs ensemble when compared to standard algorithms. In addition, it preserves the exact Markov chains produced by the Metropolis scheme. Further enhancement for NVT-Gibbs ensemble is achieved by combining this technique with the bond formation early rejection one. The hybrid method achieves more than 50% saving of the central processing unit (CPU) time.

An Efficient Method of Reweighting and Reconstructing Monte Carlo Molecular Simulation Data for Extrapolation to Different Temperature and Density Conditions

This paper introduces an efficient technique to generate new molecular simulation Markov chains for different temperature and density conditions, which allow for rapid extrapolation of canonical ensemble averages at a range of temperatures and densities different from the original conditions where a single simulation is conducted. Obtained information from the original simulation are reweighted and even reconstructed in order to extrapolate our knowledge to the new conditions. Our technique allows not only the extrapolation to a new temperature or density, but also the double extrapolation to both new temperature and density. The method was implemented for Lennard-Jones fluid with structureless particles in single-gas phase region. Extrapolation behaviors as functions of extrapolation ranges were studied. Limits of extrapolation ranges showed a remarkable capability especially along isochors where only reweighting is required. Various factors that could affect the limits of extrapolation ranges were investigated and compared. In particular, these limits were shown to be sensitive to the number of particles used and starting point where the simulation was originally conducted.

On the stability of the finite difference based lattice Boltzmann method

Abstract This paper is devoted to determining the stability conditions for the finite difference based lattice Boltzmann method (FDLBM). In the current scheme, the 9-bit two-dimensional (D2Q9) model is used and the collision term of the Bhatnagar- Gross-Krook (BGK) is treated implicitly. The implicitness of the numerical scheme is removed by introducing a new distribution function different from that being used. Therefore, a new explicit finite-difference lattice Boltzmann method is obtained. Stability analysis of the resulted explicit scheme is done using Fourier expansion. Then, stability conditions in terms of time and spatial steps, relaxation time and explicitly-implicitly parameter are determined by calculating the eigenvalues of the given difference system. The determined conditions give the ranges of the parameters that have stable solutions.