The development of a comprehensive toolbox based on multi-level,high-throughput screening of MOFs for CO/N2 separations

The separation of CO/N₂ mixtures is a challenging problem in the petrochemical sector due to the very similar physical properties of these two molecules, such as size, molecular weight and boiling point. To solve this and other challenging gas separations, one requires a holistic approach. The complexity of a screening exercise for adsorption-based separations arises from the multitude of existing porous materials, including metal–organic frameworks. Besides, the multivariate nature of the performance criteria that needs to be considered when designing an optimal adsorbent and a separation process – i.e. an optimal material requires fulfillment of several criteria simultaneously – makes the screening challenging. To address this, we have developed a multi-scale approach combining high-throughput molecular simulation screening, data mining and advanced visualization, as well as process system modelling, backed up by experimental validation. We have applied our recent advances in the engineering of porous materials'' morphology to develop advanced monolithic structures. These conformed, shaped monoliths can be used readily in industrial applications, bringing a valuable strategy for the development of advanced materials. This toolbox is flexible enough to be applied to multiple adsorption-based gas separation applications.

The separation of challenging mixtures through adsorption is a multidimensional problem that requires a holistic approach. Our toolbox combines experiments, molecular and process simulations with data visualization to find optimal, porous materials.     

Synthesis of cellulose/silica nanocomposite through electrostatic interaction to reinforce polysulfone membranes

Cellulose/nanosilica (CNS) nanocomposite fiber has been synthesized via a novel surface modification of cellulose and nanosilica, prepared from rice husk as a low cost natural source, by anionic and cationic surfactants through electrostatic interaction. The effect of the prepared nanocomposite on the structural, mechanical, thermal and morphological properties of polysulfone nanofiltration membranes was comprehensively studied. The scanning electron microscope image was used to investigate the relationship between solidity aspect and morphological properties qualitatively and quantitatively. From the results, the membrane with 0.25 wt% of CNS fiber shows the highest mechanical strength and thermal stability with a glass transition temperature of about 201 °C. It was found that an increase in the filler content increases the surface roughness of the membranes. The same behavior was observed for hydrophilicity based on contact angle measurements (from 78.7° to 61.5°). The adsorption of dye molecules during the filtration process was studied by batch adsorption experiments obeying Langmuir isotherm (R² > 0.91). For all samples of fabricated membranes, the rejection of Crystal Violet dye from aqueous solution was higher than 80%.     

Electrical bending instability in electrospinning visco‐elastic solutions

The electrical bending instability in charged liquid jets is the phenomenon determining the process of electrospinning. A model of this phenomenon is lacking however, mostly due to the complicated interplay between the viscosity and elasticity of the solution. To investigate the bending instability, we performed electrospinning experiments with a solution of polyethylene oxide in water/ethanol. Using a fast camera and sensitive multimeter, we deduced an experimental dispersion relation describing the helix pitch length as a function of surface charge. To understand this relation, we developed a theoretical model for the instability for a wide range of visco‐elastic materials, from conducting to nonconducting. The theoretical dispersion relation shows good agreement with the experimental results. Using the new model, we find that the elastic tension in the visco‐elastic threads plays an important role in triggering the instability. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 1036–1042     

Stereoselective Synthesis and Structure of New Types of Calix[4]resorcinarenes. Complexation of Tetrakis(O,O‐Phosphorus)Bridged‐Calix[4]resorcinarenes with Heavy Metal Atoms

The acid‐catalyzed (with HCl) condensation reactions of resorcinol ( 1 ) with 1‐naphthaldehyde ( 2 ) and isobutyraldehyde ( 3 ) furnished the tetrameric macrocyclic compounds 4 and 6 . Detailed NMR‐investigations of the acetylated tetrameric species 5 surprisingly support a structure not in agreement with the expected all‐cis conformation. The chair conformation (C_2h symmetry) of the acetylated derivative 5 was established through a crystal X‐ray diffraction study. The naphthyl substituents are arranged in trans position above and below the plane made up by the resorcinol units. The reaction of resorcinol 1 with isobutyraldehyde, in accord with expectation, led to the calix[4]resorcinaren ( 6 ). The ¹H NMR spectra of compound 6 and 7 appeared at room temperature as broad signals, indicating a conformation of C_2v symmetry. The reaction of the C‐methyl‐tetrakis‐P‐(chlorodioxaphosphocin)‐calix[4]resorcinarenes ( 8 ) and ( 10 ) with suitable N‐trimethylsilyl organic amines were conducted in tetrahydrofuran suspension, furnishing the P–N‐substituted calix[4]resorcinarenes ( 9 ) and ( 11 ). While in the complexation of C‐methyl‐tetrabromotetrakis‐P‐(dimethylaminodioxaphosphocin)‐calix[4]resorcinarene ( 13 ) with (tht)AuCl (tht = tetrahydrothiophene) the expected, neutral tetra‐substituted complex 15 was formed, the reaction of 13 with moist acetonitrile led to the anionic atomic framework 14 . X‐ray structure determinations of the complexes 14 and 15 show that both possess the cone conformation. In the gold complex 15 , the Au–Cl groups form a loose aggregate, with three Au…Cl contacts of 316–340 pm; one of the groups points towards the centre of the cone. The copper(I) complex 14 displays crystallographic mirror symmetry, with a central Cu₄Cl₅ unit involving tetrahedrally coordinated copper.     

Salicylic Acid Stimulates Defense Systems in Allium hirtifolium Grown under Water Deficit Stress

Nowadays, the use of the growth regulator salicylic acid for improving a plant’s resistance to environmental stresses such as drought is increasing. The present study investigated the effect of salicylic acid on the physiological traits, antioxidant enzymes, yield, and quality of Allium hirtifolium (shallots) under drought conditions for three years (2016–2017, 2017–2018, and 2018–2019). The experiment was conducted as a split-plot based on a randomized complete block design with four repeats. Irrigation as the main factor in four levels of 100% (full irrigation), 75% and 50% of the plant water requirements with non-irrigation (dryland), and salicylic acid as the sub-factor in four levels of 0, 0.75, and 1 mmol, were the studied factors in this research. The combined analysis of three-year data showed that drought reduced leaf relative water content (RWC), membrane stability index (MSI), chlorophyll content, onion yield, and increased activity of antioxidant enzymes, proline content, tang, and allicin of shallots. Shallot spraying with salicylic acid improved leaf RWC, MSI, chlorophyll content, and onion yield. The highest yield of onion (1427 gr m⁻²) belonged to full irrigation and foliar application of 1 mmol salicylic acid. The lowest yield (419.8 gr m⁻²) belonged to plats with non-irrigation and non-application of salicylic acid. By improving the effective physiological traits in resistance to water deficit, salicylic acid adjusted the effects of water deficit on the yield of shallots. Foliar application of 1 mmol salicylic acid in dryland and irrigation of 50% of the plant water requirement increased onion yield by 15.12% and 29.39%, respectively, compared to the control treatment without salicylic acid.     

Efficient synthesis of mono- and disubstituted 2,3-dihydroquinazolin-4(1H)-ones using KAl(SO4)2·12H2O as a reusable catalyst in water and ethanol

KAl(SO₄)₂·12H₂O was found to catalyze efficiently a one-pot three-component cyclocondensation of isatoic anhydride and primary amines or ammonia sources such as (NH₄)₂CO₃, NH₄OAc and NH₄Cl with aromatic aldehydes under mild conditions to afford the corresponding mono- and disubstituted 2,3-dihydroquinazolin-4(1H)-ones in good yields.     

ML-LBM: Predicting and Accelerating Steady State Flow Simulation in Porous Media with Convolutional Neural Networks

Transport in Porous Media - Fluid mechanics simulation of steady state flow in complex geometries has many applications, from the micro-scale (cell membranes, filters, rocks) to macro-scale...     

Dynamic Pore-Scale Modeling of Residual Trapping Following Imbibition in a Rough-walled Fracture

Transport in Porous Media - We present a new, fully dynamic pore-network modeling platform that is employed to conduct a systematic pore-scale study of capillary trapping under various two-phase...