A New 3D Mathematical Model for Simulating Nanofluid Flooding in a Porous Medium for Enhanced Oil Recovery.

Two-phase Darcy's law is a well-known mathematical model used in the petrochemical industry. It predicts the fluid flow in reservoirs and can be used to optimize oil production using recent technology. Indeed, various models have been proposed for predicting oil recovery using injected nanofluids (NFs). Among them, numerical modeling is attracting the attention of scientists and engineers owing to its ability to modify the thermophysical properties of NFs such as density, viscosity, and thermal conductivity. Herein, a new model for simulating NF injection into a 3D porous media for enhanced oil recovery (EOR) is investigated. This model has been developed for its ability to predict oil recovery across a wide range of temperatures and volume fractions (VFs). For the first time, the model can examine the changes and effects of thermophysical properties on the EOR process based on empirical correlations depending on two variables, VF and inlet temperature. The governing equations obtained from Darcy's law, mass conservation, concentration, and energy equations were numerically evaluated using a time-dependent finite-element method. The findings indicated that optimizing the temperature and VF could significantly improve the thermophysical properties of the EOR process. We observed that increasing the inlet temperature (353.15 K) and volume fraction (4%) resulted in better oil displacement, improved sweep efficiency, and enhanced mobility of the NF. The oil recovery decreased when the VF (>4%) and temperature exceeded 353.15 K. Remarkably, the optimal VF and inlet temperature for changing the thermophysical properties increased the oil production by 30%.

Recent advances in the biocatalytic mitigation of emerging pollutants: A comprehensive review.

The issue of environmental pollution has been worsened by the emergence of new contaminants whose morphology is yet to be fully understood . Several techniques have been adopted to mitigate the pollution effects of these emerging contaminants, and bioremediation involving plants, microbes, or enzymes has stood out as a cost-effective and eco-friendly approach. Enzyme-mediated bioremediation is a very promising technology as it exhibits better pollutant degradation activity and generates less waste. However, this technology is subject to challenges like temperature, pH, and storage stability, in addition to recycling difficulty as it is arduous to isolate them from the reaction media. To address these challenges, the immobilization of enzymes has been successfully applied to ameliorate the activity, stability, and reusability of enzymes. Although this has significantly increased the uses of enzymes over a wide range of environmental conditions and facilitated the use of smaller bioreactors thereby saving cost, it still comes with additional costs for carriers and immobilization. Additionally, the existing immobilization methods have their individual limitations. This review provides state-of-the-art information to readers focusing on bioremediation using enzymes. Different parameters such as: the sustainability of biocatalysts, the ecotoxicological evaluation of transformation contaminants, and enzyme groups used were reviewed. The efficacy of free and immobilized enzymes, materials and methods for immobilization, bioreactors used, challenges to large-scale implementation, and future research needs were thoroughly discussed.

Preparation and modification methods of defective titanium dioxide-based nanoparticles for photocatalytic wastewater treatment-a comprehensive review.

The rapid population growth and industrial expansion worldwide have created serious water contamination concerns. To curb the pollution issue, it has become imperative to use a versatile material for the treatment. Titanium dioxide (TiO2) has been recognized as the most-studied nanoparticle in various fields of science and engineering due to its availability, low cost, efficiency, and other fascinating properties with a wide range of applications in modern technology. Recent studies revealed the photocatalytic activity of the material for the treatment of industrial effluents to promote environmental sustainability. With the wide band gap energy of 3.2 eV, TiO2 can be activated under UV light; thus, many strategies have been proposed to extend its photoabsorption to the visible light region. In what follows, this has generated increasing attention to study its characteristics and structural modifications in different forms for photocatalytic applications. The present review provides an insight into the understanding of the synthesis methods of TiO2, the current progress in the treatment techniques for the degradation of wide environmental pollutants employing modified TiO2 nanoparticles, and the factors affecting its photocatalytic activities. Further, recent developments in using titania for practical applications, the approach for designing novel nanomaterials, and the prospects and opportunities in this exciting area have been discussed.

Homology modeling and molecular docking simulation of some novel imidazo[1,2-a]pyridine-3-carboxamide (IPA) series as inhibitors of Mycobacterium tuberculosis.

BACKGROUND: Tuberculosis (TB) remains a serious global health challenge that is caused by Mycobacterium tuberculosis and has killed numerous people. This necessitated the urgent need for the hunt and development of more potent drugs against the fast-emerging extensively drug-resistant (XDR) and multiple-drug-resistant (MDR) M. tuberculosis strains. Mycobacterium tuberculosis cytochrome b subunit of the cytochrome bc1 complex (QcrB) was recognized as a potential drug target in M. tuberculosis (25618/H37Rv) for imidazo[1,2-a]pyridine-3-carboxamides whose crystal strucuture is not yet reported in the Protein Data Bank (PDB). The concept of homology modeling as a powerful and useful computational method can be applied, since the M. tuberculosis QcrB protein sequence data are available. RESULTS: The homology model of QcrB protein in M. tuberculosis was built from the X-ray structure of QcrB in M. smegmatis as a template using the Swiss-Model online workspace. The modeled protein was assessed, validated, and prepared for the molecular docking simulation of 35 ligands of N-(2-phenoxy)ethyl imidazo[1,2-a] pyridine-3-carboxamide (IPA) to analyze their theoretical binding affinities and modes. The docking results showed that the binding affinity values ranged from - 6.5 to - 10.1 kcal/mol which confirms their resilience potency when compared with 6.0kcal/mol of isoniazid standard drug. However, ligands 2, 7, 22, 26, and 35 scored higher binding affinity values of - 9.60, - 9.80, - 10.10, - 10.00, and - 10.00 kcal/mol, and are respectively considered as the best ligands among others with better binding modes in the active site of the modeled QcrB protein. CONCLUSION: The information derived in this research revealed some potential hits and paved a route for structure-based drug discovery of new hypothetical imidazo pyridine amide analogs as anti-tubercular drug candidates.

Quantum modelling and molecular docking evaluation of some selected quinoline derivatives as anti-tubercular agents.

Mycobacterium tuberculosis has instigated a serious challenge toward the effective treatment of tuberculosis. The reoccurrence of the resistant strains of the disease to accessible drugs/medications has mandate for the development of more effective anti-tubercular agents with efficient activities. Time expended and costs in discovering and synthesizing new hypothetical drugs with improved biological activity have been a major challenge toward the treatment of multi-drug resistance strain M. tuberculosis (TB). Meanwhile, to solve the problem stated, a new approach i.e. QSAR which establish connection between novel drugs with a better biological against M. tuberculosis is adopted. The anti-tubercular model established in this study to forecast the biological activities of some anti-tubercular compounds selected and to design new hypothetical drugs is subjective to the molecular descriptors; AATS7s, VE2_Dzi, SpMin7-Bhe and RDF110i. The significant of the model were observed with R2 of 0.8738, R2 adj of 0.8351 Q_cvˆ2 of 0.7127 which served as criteria to substantiate the QSAR model. More also, the model significant with the QSAR external validation criterial ''(R2test) of 0.7532. Ligand-receptor interactions between quinoline derivatives and the receptor (DNA gyrase) was carried out using molecular docking technique by employing the PyRx virtual screening software and discovery studio visualizer software. Furthermore, docking study indicates that compounds 10 of the derivatives with promising biological activity have the utmost binding energy of -18.8 kcal/mol. Meanwhile, the interaction of the standard drug; isoniazid with the target enzyme was observed with the binding energy -14.6 kcal/mol which was significantly lesser than the binding energy of the ligand (compound 10). This implies that ligand 10 could be used as a structural template to design better hypothetical anti-tubercular drugs with more efficient activities. The presumption of this research aid the medicinal chemists and pharmacist to design and synthesis a novel drug candidate against the tuberculosis. Moreover, in-vitro and in-vivo test could be carried out to validate the computational results.