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101.
In the recent decade, the meshless methods have been handled for solving most of PDEs due to easiness of the meshless methods. One of the popular meshless methods is the element-free Galerkin (EFG) method that was first proposed for solving some problems in the solid mechanics. The test and trial functions of the EFG are based on the special basis. Recently, some modifications have been developed to improve the EFG method. One of these improvements is the variational multiscale EFG procedure. In the current article, the shape functions of interpolation moving least squares approximation have been applied to the variational multiscale EFG technique for solving the incompressible magnetohydrodynamics flow. In order to reduce the elapsed CPU time of simulation, we employ a reduced-order model based on the proper orthogonal decomposition technique. The current combination can be referred to as the reduced-order variational multiscale EFG technique. To illustrate the reduction in CPU time used as well as the efficiency of the proposed method, we applied it for the two-dimensional cases. 相似文献
102.
Ziya CAN Büra KESKN Ayem ARDA Erol ERA Mustafa Reat APAK 《Turkish Journal of Chemistry》2020,44(5):1366
Excessive amounts of reactive oxygen species (ROS), unless counterbalanced by antioxidants, can cause cellular damage under oxidative stress conditions; therefore, antioxidative defenses against ROS must be measured. With the development of nanotechnology, nanoparticles have found numerous applications in science, health, and industries. Magnetite nanoparticles (Fe 3 O 4 :MNPs) have attracted attention because of their peroxidase-like activity. In this study, hydroxyl radicals (•OH) generated by MNPs-catalyzed degradation of H 2 O 2 converted the N,N-dimethyl-p-phenylenediamine (DMPD) probe into its colored DMPD•+ radical cation, which gave an absorbance maximum at λ = 553 nm. In the presence of antioxidants, •OH was partly scavenged by antioxidants and produced less DMPD• + , causing a decrease in the 553 nm-absorbance. Antioxidant concentrations were calculated with the aid of absorbance differences between the reference and sample solutions. The linear working ranges and trolox equivalent antioxidant capacity coefficients of different classes of antioxidants were determined by applying the developed method. In addition, binary and ternary mixtures of antioxidants were tested to observe the additivity of absorbances of mixture constituents. The method was applied to real samples such as orange juice and green tea. Student t-test, F tests, and the Spearman’s rank correlation coefficient were used for statistical comparisons. 相似文献
103.
This paper investigates the unsteady stagnation-point flow and heat transfer over a moving plate with mass transfer,which is also an exact solution to the unsteady Navier-Stokes(NS)equations.The boundary layer energy equation is solved with the closed form solutions for prescribed wall temperature and prescribed wall heat flux conditions.The wall temperature and heat flux have power dependence on both time and spatial distance.The solution domain,the velocity distribution,the flow field,and the temperature distribution in the fluids are studied for different controlling parameters.These parameters include the Prandtl number,the mass transfer parameter at the wall,the wall moving parameter,the time power index,and the spatial power index.It is found that two solution branches exist for certain combinations of the controlling parameters for the flow and heat transfer problems.The heat transfer solutions are given by the confluent hypergeometric function of the first kind,which can be simplified into the incomplete gamma functions for special conditions.The wall heat flux and temperature profiles show very complicated variation behaviors.The wall heat flux can have multiple poles under certain given controlling parameters,and the temperature can have significant oscillations with overshoot and negative values in the boundary layers.The relationship between the number of poles in the wall heat flux and the number of zero-crossing points is identified.The difference in the results of the prescribed wall temperature case and the prescribed wall heat flux case is analyzed.Results given in this paper provide a rare closed form analytical solution to the entire unsteady NS equations,which can be used as a benchmark problem for numerical code validation. 相似文献
104.
Ge Huang Prof. Li Yang Qi Yin Zhi-Bin Fang Xiao-Jing Hu An-An Zhang Prof. Jun Jiang Prof. Tian-Fu Liu Prof. Rong Cao 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(11):4415-4420
Although many ionic metal–organic frameworks (MOFs) have been reported, little is known about how the charge of the skeleton affects the properties of the MOF materials. Herein we report how the chemical stability of MOFs can be substantially improved through embedding electrostatic interactions in structure. A MOF with a cationic skeleton is impervious to extremely acidic, oxidative, reductive, and high ionic strength conditions, such as 12 m HCl (301 days), aqua regia (86 days), H2O2 (30 days), and seawater (30 days), which is unprecedented for MOFs. DFT calculations suggested that steric hinderance and the repulsive interaction of the cationic framework toward positively charged species in microenvironments protects the vulnerable bonds in the structure. Diverse functionalities can be bestowed by substituting the counterions of the charged framework with identically charged functional species, which broadens the horizon in the design of MOFs adaptable to a demanding environment with specific functionalities. 相似文献
105.
Alexandre Genoux Dr. Jorge A. González Dr. Estíbaliz Merino Prof. Dr. Cristina Nevado 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(41):18037-18042
A new family of phosphine-ligated dicyanoarylgold(III) complexes has been prepared and their reactivity towards reductive elimination has been studied in detail. Both, a highly positive entropy of activation and a primary 12/13C KIE suggest a late concerted transition state while Hammett analysis and DFT calculations indicate that the process is asynchronous. As a result, a distinct mechanism involving an asynchronous concerted reductive elimination for the overall C(sp2)−C(sp)N bond forming reaction is characterized herein, for the first time, complementing previous studies reported for C(sp3)−C(sp3), C(sp2)−C(sp2), and C(sp3)−C(sp2) bond formation processes taking place on gold(III) species. 相似文献
106.
In this work, a vanillin complex is immobilized onto MCM-41 and characterized by FT-IR, X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy, thermogravimetric analysis, and BET techniques. This supported Schiff base complex was found to be an efficient and recoverable catalyst for the chemoselective oxidation of sulfides into sulfoxides and thiols into their corresponding disulfides (using hydrogen peroxide as a green oxidant) and also a suitable catalyst for the preparation of 2,3-dihydroquinazolin-4(1H)-one derivatives in water at 90°C. Using this protocol, we show that a variety of disulfides, sulfoxides, and 2,3-dihydroquinazolin-4(1H)-one derivatives can be synthesized in green conditions. The catalyst can be recovered and recycled for further reactions without appreciable loss of catalytic performance. 相似文献
107.
Cheng-Cheng Tsai Zhi-Yao Tsai Ming-Yu Tseng Wei-Ping Hu 《International journal of quantum chemistry》2020,120(14):e26238
We have developed a new database of structures and bond energies of 59 noble-gas-containing molecules. The structures were calculated by CCSD(T)/aug-cc-pVTZ methods and the bond energies were obtained using the CCSD(T)/complete basis set method. Many wavefunction-based and density functional theory methods have been benchmarked against the 59 accurate bond energies. Our results show that the MPW1B95, B2GP-PLYP, and DSD-BLYP functionals with the aug-cc-pVTZ basis set excel in predicting the bond energies of noble-gas molecules with mean unsigned errors (MUEs) of 2.0 to 2.1 kcal/mol. When combinations of Dunning's basis sets are used, the MPW1B95, B2GP-PLYP, DSD-BLYP, and BMK functionals give significantly lower MUEs of 1.6 to 1.9 kcal/mol. Doubly hybrid methods using B2GP-PLYP and DSD-BLYP functionals and MP2 calculation also provide satisfactory accuracy with MUEs of 1.4 to 1.5 kcal/mol. If the Ng bond energies and the total atomization energies of a group of 109 main-group molecules are considered at the same time, the MPW1B95/aug-cc-pVTZ single-level method (MUE = 2.7 kcal/mol) and the B2GP-PLYP and DSD-PLYP functionals with combinations of basis sets or using the doubly hybrid method (MUEs = 1.9-2.2 kcal/mol) give the overall best result. 相似文献
108.
Xiang-Guo Meng Kai-Cai Li Ji-Suo Wang Zhen-Shan Yang Xiao-Yan Zhang Zhen-Tao Zhang Bao-Long Liang 《Frontiers of Physics》2020,15(5):52501
Using an operator ordering method for some commutative superposition operators, we introduce two new multi-variable special polynomials and their generating functions, and present some new operator identities and integral formulas involving the two special polynomials. Instead of calculating complicated partial differential, we use the special polynomials and their generating functions to concisely address the normalization, photocount distributions and Wigner distributions of several quantum states that can be realized physically, the results of which provide real convenience for further investigating the properties and applications of these states. 相似文献
109.
110.
In this paper, we present some necessary and sufficient conditions under which an irreducible polynomial is self-reciprocal (SR) or self-conjugate-reciprocal (SCR). By these characterizations, we obtain some enumeration formulas of SR and SCR irreducible factors of , , over , which are just open questions posed by Boripan et al. (2019). We also count the numbers of Euclidean and Hermitian LCD constacyclic codes and show some well-known results on Euclidean and Hermitian self-dual constacyclic codes in a simple and direct way. 相似文献