An Object-Based Shale Permeability Model: Non-Darcy Gas Flow,Sorption, and Surface Diffusion Effects

Shale samples consist of two major components: organic matter (OM) and inorganic mineral component (iOM). Each component has its distinct pore network topology and morphology, which necessitates generating a model capable of distinguishing the two media. We constructed an object-based model using the OM and iOM composition of shale samples. In the model, we integrated information such as OM population and size distribution, as well as its associated pore-size distribution. For the iOM part, we used mineralogy and pore-size information derived from X-ray diffraction, scanning electron microscopy, and nitrogen sorption measurements. Our proposed model results in millimeter-scale 2D realizations of shale samples by honoring OM and mineral types, their compositions, shapes, and size distributions. The model can capture heterogeneities smaller than 1 mm. We studied the effects of different gas flow processes and found that Knudsen diffusion and gas slippage dominate the flow, but surface diffusion has little impact on total gas flow.     

Investigation of a novel serpentine micromixer based on Dean flow and separation vortices

Meccanica - Passive micromixers, due to their relatively high mixing efficiency and simple fabrication, have wide applications in biological, medical, and chemical processes. Serpentine and...     

An Extended-FEM Model for CO2 Leakage Through a Naturally Fractured Cap-Rock During Carbon Dioxide Sequestration

In this paper, a numerical model is developed for the assessment of carbon dioxide transport through naturally fractured cap-rocks during CO₂ sequestration in underground aquifers. The cap-rock contains two types of fracture with different length scales: micro-cracks (fissures) and macro-cracks (faults). The effect of micro-cracks is incorporated implicitly by modifying the intrinsic permeability tensor of porous matrix, while the macro-cracks are modeled explicitly using the extended finite element method (X-FEM). The fractured porous medium is decomposed into the porous matrix and fracture domain, which are occupied with two immiscible fluid phases, water and CO₂. The flow inside the matrix domain is governed by the Darcy law, while the flow within the fracture is modeled using the Poiseuille flow. The mass conservation law is fulfilled for each fluid phase at both porous matrix and fracture domain; moreover, the mass exchange between the matrix and fracture is guaranteed through the integral formulation of mass conservation law. Applying the X-FEM technique, the explicit representation of macro-cracks is modeled by enriching the standard finite element approximation space with an enrichment function. Finally, several numerical examples of CO₂ injection into a brine aquifer below a naturally fractured cap-rock are modeled in order to investigate the effects of cracks’ aperture and orientation as well as the temperature of aquifer and the depth of injection on the leakage pattern of the carbon dioxide through the cap-rock.

     

Perlite–SO<Subscript>3</Subscript>H nanoparticles: very efficient and reusable catalyst for three-component synthesis of <Emphasis Type="Italic">N</Emphasis>-cyclohexyl-3-aryl-quinoxaline-2-amine derivatives under ultrasound irradiation

An efficient green approach for the synthesis of N-cyclohexyl-3-aryl-quinoxaline-2-amine derivatives, via a three-component one-pot condensation reaction of o-phenylenediamine, aromatic aldehydes and cyclohexyl isocyanide in the presence of perlite–SO₃H nanoparticles (diameter/thickness of platelets <?100 nm) under ultrasound irradiation has been demonstrated. The present method offers advantages such as shorter reaction time, easy work-up, excellent yields, recovery and reusability of catalyst. In addition, the methodology has been prosperous in getting the green chemistry purposes such as natural catalyst, using ultrasound irradiation instead of conventional heating and stirring, and a non-hazardous products in the thus combining the features of both economic and environmental advantages.     

Noscapine-derived β-amino alcohols as new organocatalysts for enantioselective addition of diethylzinc to aldehydes

In this paper, synthesis of two derivatives of noscapine and their application as organocatalysts in the asymmetric addition of diethylzinc to aromatic aldehydes is reported. The first catalyst (2) was synthesized by the reduction of lactone ring of noscapine to form the corresponding diol, and the second one (3) was prepared by tert-butyl dimethyl silylation of the primary hydroxyl group of 2. Excellent yields and high ees up to 95% were obtained by using 3 as the catalyst. To the best of our knowledge, this is the first report on the application of lactone ring opened noscapinoid compounds as organocatalysts in asymmetric reactions.     

Dispersion-corrected DFT study on the carbon monoxide sensing by B<Subscript>2</Subscript>C nanotubes: effects of dopant and interferences

Electrical sensitivity of a boron carbon nanotube (B₂CNT) was examined toward carbon monoxide (CO) molecule by using dispersion-corrected density functional theory calculations. It was found that CO is weakly adsorbed on the tube, releasing energy of 3.5–4.1 kcal/mol, and electronic properties of the tube are not significantly changed. To overcome this problem, boron and carbon atoms of the tube were substituted by aluminum and silicon atoms, respectively. Although both Al and Si doping make the tube more reactive and sensitive to CO, Si doping seems to be a better strategy to manufacture CO chemical sensors due to the higher sensitivity without deformation of nanotube structure after adsorption procedure. Moreover, it was shown that some interference molecules such as H₂O, H₂S and NH₃ cannot significantly change the electronic properties of B₂CNT. Therefore, the Si-doped tube might convert the presence of CO molecules to electrical signal.     

Evolving Horava cosmological horizons

Several sets of radially propagating null congruence generators are exploited in order to form 3-dimensional marginally trapped surfaces, referred to as black hole and cosmological apparent horizons in a Ho?ava universe. Based on this method, we deal with the characteristics of the 2-dimensional space-like spheres of symmetry and the peculiarities of having trapping horizons. Moreover, we apply this method in standard expanding and contracting FLRW cosmological models of a Ho?ava universe to investigate the conditions under which the extra parameters of the theory may lead to trapped/anti-trapped surfaces both in the future and in the past. We also include the cases of negative time, referred to as the finite past, and discuss the formation of anti-trapped surfaces inside the cosmological apparent horizons.     

The fast peroxyoxalate-chemiluminescence of 3-1-aza-4,10-dithia-7-oxacyclododecane as a novel fluorophore

Due to their multiple selectivities, high sensitivity, and instrumental simplicity peroxyoxalate chemiluminescence (PO-CL) reactions have been used as powerful detection systems in several separation techniques. However many of the PO-CL reactions have slow kinetics and impose extra flow elements in separation systems to obtain acceptable band resolution, overcome the peak broadening and observe the reaction in a reasonable time window at maximum emission intensity. Therefore slow chemiluminescence reactions cannot be used in constructing miniaturized separation systems. To achieve the fast and intense PO-CL reactions (suitable for miniaturized separation systems) careful selection of the fluorophore molecule and the reaction conditions is of great importance. In this work, the time-dependent light emission of the fast chemiluminescence (CL) arising from the reaction of bis(2,4,6-trichlorophenyl)oxalate (TCPO) with H₂O₂ in the presence of 3-1-aza-4,10-dithia-7-oxacyclododecane (L) as a novel fluorophore, and imidazole as catalyst, has been studied in ethyl acetate solution. To find the best time-intensity emission curves the concentration of TCPO, imidazole, hydrogen peroxide and L were optimized. The maximum CL intensity and minimum reaction time were obtained at the concentration of 0.2 M H₂O₂, 2.0×10^?3 M TCPO, 1.0×10^?3 M fluorophore and 5.0×10^?3 imidazole. Under the optimum experimental condition, the entire CL reaction is completed in less than 3 s.