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Solving Diffusion Time in Heterogeneous Microscale Rock Matrix by 3D Computations: Non-Fickian Dispersion Observed in Porous Media

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Journal of Geoscience and Environment Protection 2019年第12期7卷 42-52页

作者： Khalil Abou-Saleh jalal dweik Youssef Haidar Abbas Ghaddar Department of Physics Faculty of Sciences V Lebanese University Nabatieh Lebanon

Understanding and simulating the underlying microscopic physics of the rock matrix is very useful for determining macroscopic physical properties such as permeability. Matrix diffusion is an important transport parameter controlling the late-time behaviour of breakthrough curves (BTCs). We compute the memory function, implemented in the sink/source term of Mobile-immobile mass transfer by solving the matrix diffusion using a time diffusion random-walk approach. The diffusion is controlled by different parameters like the porosity, tortuosity, mobile-immobile interface and immobile domain cluster shapes. All these properties are investigated by X-ray microtomography that captures the main characteristics of matrix diffusion at three dimensions. We compare the memory function deduced from the field-scale tracer tests well with the computed memory function. Simulation results of the memory function appeared to be coherent with that measured from the tracer test for a large tortuosity value. Probably, the diffusion paths are longer, and they are controlled by the properties mentioned above. From a representative elementary volume of natural reservoirs studied here, we conclude that, microscale diffusion process in the immobile domain play a crucial role to better understand the non-Fickian dispersion measured from the tracer test.

关键词： Matrix Diffusion Time Domain Random Walk Memory Function Mobile-Immobile Mass Transfer

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Molecular Simulation of Ion Transport at the Water/Vapor Interface

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Open Journal of Physical Chemistry 2012年第3期2卷 147-155页

作者： jalal dweik Mahmoud Srour Khaled Karaky Marwan Kobeissi Wissam Joumaa Khalil Abou-Saleh Département de Physique et Chimie Faculté des Sciences Université Libanaise Nabatieh Liban Institut Européen des Membranes CNRS UMR 5635 Université Montpellier II ENSCM Montpellier France Laboratoire de Physiotoxcicité Environnementale EDST017 Faculté des Sciences Université Libanaise Nabatieh Liban

Molecular dynamics was used to quantify the role of the size, charge and polarisability of F–, Cl–, Br–, I– and Na+ ions in their distribution in the water/vapour interface system. Our results show that the larger polarizable anions I– and Br– is attracted to the surface which is traced back to surface-modified ion hydration, while the F– was repelled from the interface and the Cl– occupied the total volume of the water slab. Moreover, by artificially increasing the ions charge, anions were localized to the center of the water slab. These results demonstrate that the effect of polarizability cannot be neglected in the transport mechanism.

关键词： Molecular Dynamics Ions Interface Interaction potentials Solvation Polarization

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