Juelmohamed1107

The ∑C21-/∑C22+ value of PAM-SA was measured to be 0.749, which is greater than that of PVA-SA (0.051), indicating that PAM-SA has a superior ability to degrade normal paraffins with high carbon numbers. After 14 days of degradation, an odd-even predominance (OEP) (the mass ratio of normal alkanes of odd carbon/even carbon) value of 1.075 for PAM-SA was obtained, which is slightly larger than that of PVA-SA (0.967), indicating a better degradation performance of PAM-SA, especially for the degradation of the even-carbon normal paraffins with high carbon numbers. The Pr/Ph of PAM-SA is 0.938, which is also greater than that of PVA-SA (0.844), indicating that the ability of PAM-SA for the degradation of isoprenoids is superior to that of PVA-SA under the immobilized conditions. Based on these results, in terms of immobilization of microorganisms, PAM-SA, instead of PVA-SA, is more advantageous for the degradation of TPH in the oily wastewater.Nanopore heterogeneity has a significant effect on adsorption, desorption, and diffusion processes of coalbed methane. The adsorption pore size distribution heterogeneity was calculated by combining N2 with CO2 adsorption data, and factors affecting multifractal and single-fractal dimensions were studied. The results indicate that pore size distribution of micropores (with pore diameters smaller than 2 nm) and meso-macro-pores (with pore diameters between 2 and 100 nm) in coal samples exhibit typical multifractal behavior. The overall heterogeneity of micropores in high-rank coal samples is higher than that in the middle-rank coal samples. The low-probability measure areas control the overall heterogeneity of pores with diameters of 0.40-1.50 nm. The high-probability measure area heterogeneity and spectral width ratio have a higher linear correlation with coal rank and pore structure parameters than those of low-probability measure areas. Heterogeneity of high-probability measure areas and overall pore size distribution are controlled by pores with diameters of 0.72-0.94 nm. Multifractal parameters of meso-macro-pores have no clear relationship with coal rank. The pore volume of 2-10 nm diameter shows a good linear correlation with heterogeneity of low-probability measure areas, and pores of this diameter range are the key interval that affected pore size distribution heterogeneity. The single-fractal dimension obtained using the Frenkel-Halsey-Hill (FHH) model shows a positive linear correlation with heterogeneity of the low-probability measure areas. It indicates that this parameter can effectively characterize the pore size distribution heterogeneity of low-probability measure areas in meso-macro-pores.Quantum-chemical calculations and molecular dynamics simulation were applied to a model self-organization process of Congo red (CR) molecules in aqueous solution and the impact of doxorubicin (DOX) molecules on such a process. It was demonstrated that both pure CR/CR and mixed CR/DOX dimers were stable. Van der Waals interactions between aromatic units were responsible for a stacked dimer formation. ALK activation An important source of stabilization in the CR/CR dimer was the polarization energy. In the CR/DOX mixed dimer long range, electrostatic interactions were the main driving force leading to complexation. An implicit solvent model showed that the formation of the CR/CR dimer was favored over the CR/DOX one. Molecular dynamics simulations demonstrated rapid complexation. In the pure CR system, short sequences of ribbon-like structures were formed. Such structures might be glued by hydrogen bonds to form bigger complexes. It was shown that the aromatic part of the DOX molecule enters CR ribbons with the sugar part covering the CR ribbons. These findings demonstrated that CR may find applications as a carrier in delivering DOX molecules; however, further more extensive investigations are required.We investigated the reliability of ab initio methods to predict the binding energies of molecular encapsulation complexes. Vast possibilities for the docking conformations were screened down to a couple of geometries using a semiempirical docking simulation. For the candidates, we applied density functional theory (DFT) with several exchange-correlation (XC) functionals to evaluate the binding energy. We carefully selected and compared the functionals to elucidate the role of the characteristic factors in achieving the XC effects. It is clarified that the improper combination in XC with D3 dispersion force correction leads to overbinding. For achieving a proper combination, the exchange interaction over the longer range to avoid the overbinding was found to be important.Development of surface-engineering strategies, which are facile, versatile, and mild, are highly desirable in tailor-made functionalization of high-performance bioinspired nanocomposites. We herein disclose for the first time a general organocatalytic strategy for the functionalization and hydrophobization of nacre-mimetic nanocomposites, which includes vide supra key aspects of surface engineering. The merging of metal-free catalysis and the design of nacre-mimetic nanocomposite materials were demonstrated by the organocatalytic surface engineering of cellulose nanofibrils/clay nanocomposites providing the corresponding bioinspired nanocomposites with good mechanical properties, hydrophobicity, and useful thia-, amino, and olefinic functionalities.The aggregation behavior of two cationic surfactants, i.e., cetyldimethylethanolammonium bromide (CDMEAB) and cetyltributylphosphonium bromide (CTBPB), within an aqueous deep eutectic solvent (DES) is studied. The synthesized DES is composed of 12 mole ratio of choline chloride and glycerol and is further characterized by Fourier transform infrared (FTIR) and 1H NMR spectroscopy techniques. The critical micellar concentration (CMC), micellar size, and intermolecular interaction in surfactants within Gly-based DES solutions are investigated by various techniques including surface tension, conductivity, fluorescence, dynamic light scattering (DLS), FTIR, 1H NMR, and two-dimensional (2D) nuclear Overhauser effect spectroscopy (NOESY). The various interfacial properties and thermodynamic parameters are determined in the presence of 5 wt % glyceline (Gly)-based DES in an aqueous solution. The CMC, aggregation number (Nagg), and Stern-Volmer constant (Ksv) have also been determined by a steady-state fluorescence method.