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排序方式: 共有97条查询结果,搜索用时 15 毫秒
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2.
Dionysios Raptis Charalampos Livas George Stavroglou Rafaela Maria Giappa Emmanuel Tylianakis Taxiarchis Stergiannakos George E. Froudakis 《Molecules (Basel, Switzerland)》2022,27(11)
The interaction strength of nitrogen dioxide (NO2) with a set of 43 functionalized benzene molecules was investigated by performing density functional theory (DFT) calculations. The functional groups under study were strategically selected as potential modifications of the organic linker of existing metal–organic frameworks (MOFs) in order to enhance their uptake of NO2 molecules. Among the functional groups considered, the highest interaction energy with NO2 (5.4 kcal/mol) was found for phenyl hydrogen sulfate (-OSO3H) at the RI-DSD-BLYP/def2-TZVPP level of theory—an interaction almost three times larger than the corresponding binding energy for non-functionalized benzene (2.0 kcal/mol). The groups with the strongest NO2 interactions (-OSO3H, -PO3H2, -OPO3H2) were selected for functionalizing the linker of IRMOF-8 and investigating the trend in their NO2 uptake capacities with grand canonical Monte Carlo (GCMC) simulations at ambient temperature for a wide pressure range. The predicted isotherms show a profound enhancement of the NO2 uptake with the introduction of the strongly-binding functional groups in the framework, rendering them promising modification candidates for improving the NO2 uptake performance not only in MOFs but also in various other porous materials. 相似文献
3.
Marina A. Medvedeva Theodore E. Simos Charalampos Tsitouras 《Mathematical Methods in the Applied Sciences》2020,43(4):1582-1589
Implicit Runge-Kutta (RK) methods are in common use when addressing stiff initial value problems (IVP). They usually share the property of A-stability that is of crucial importance in solving the latter type of IVP. Radau IIA family of implicit RK methods is among the preferred ones. Especially its fifth-order representative named RADAU5 has received a lot of attention for use with lax accuracies. Here, we try the lesser possible perturbation of its coefficients. Then, we derive a trigonometric fitted modification that is intended to be applied in periodic IVPs. Numerical tests over a variety of problems with oscillatory solutions justify our effort. 相似文献
4.
Alexandros Tzachristas Marilena E. Dasenaki Reza Aalizadeh Nikolaos S. Thomaidis Charalampos Proestos 《Molecules (Basel, Switzerland)》2021,26(10)
Wine metabolomics constitutes a powerful discipline towards wine authenticity assessment through the simultaneous exploration of multiple classes of compounds in the wine matrix. Over the last decades, wines from autochthonous Greek grape varieties have become increasingly popular among wine connoisseurs, attracting great interest for their authentication and chemical characterization. In this work, 46 red wine samples from Agiorgitiko and Xinomavro grape varieties were collected from wineries in two important winemaking regions of Greece during two consecutive vintages and analyzed using ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-QToF-MS). A targeted metabolomics methodology was developed, including the determination and quantification of 28 phenolic compounds from different classes (hydroxycinnamic acids, hydroxybenzoic acids, stilbenes and flavonoids). Moreover, 86 compounds were detected and tentatively identified via a robust suspect screening workflow using an in-house database of 420 wine related compounds. Supervised chemometric techniques were employed to build an accurate and robust model to discriminate between two varieties. 相似文献
5.
We present a calculation of the differential two-jet cross section in e(+)e(-) annihilation through next-to-next-to-leading order (NNLO) in the strong coupling constant alpha(s). The calculation is performed using a new method for dealing with real radiation suggested recently by us. For the first time, the two-jet event rate is computed directly, without any reference to the inclusive cross section e(+)e(-)-->hadrons. We also calculate the energy distribution of the leading jet in e(+)e(-)-->2 jets and find significant modifications of the shape of this distribution at NNLO. 相似文献
6.
Aris E. Giannakas Constantinos E. Salmas Areti Leontiou Dimitrios Moschovas Maria Baikousi Eleni Kollia Vasiliki Tsigkou Anastasios Karakassides Apostolos Avgeropoulos Charalampos Proestos 《Molecules (Basel, Switzerland)》2022,27(4)
Today, the use of natural biodegradable materials in the production processes is more and more adopted by industry to achieve cyclic economy targets and to improve environmental and human health indexes. Active packaging is the latest trend for food preservation. In this work, nanostructures were prepared by incorporation of thyme oil with natural natrium-montmorillonite and organo-montmorillonite with two different techniques, direct impregnation and the green evaporation–adsorption process. Such nanostructures were mixed with poly-L-lactic-acid for the first time via an extrusion molding process to develop a new packaging film. Comparisons of morphological, mechanical, and other basic properties for food packaging were carried out via XRD, FTIR, TG, SEM/EDS, oxygen and water vapor permeation, and antimicrobial and antioxidant activity for the first time. Results showed that poly-L-lactic-acid could be modified with clays and essential oils to produce improved active packaging films. The final product exhibits food odor prevention characteristics and shelf-life extension capabilities, and it could be used for active packaging. The films based on OrgMt clay seems to be more promising, while the thyme oil addition improves their behavior as active packaging. The PLLA/3%TO@OrgMt and PLLA/5%TO@OrgMt films were qualified between the tested samples as the most promising materials for this purpose. 相似文献
7.
We compute the rapidity distribution of the virtual photon produced in the Drell-Yan process through next-to-next-to-leading order in perturbative QCD. We introduce a powerful new method for calculating differential distributions in hard scattering processes. This method is based upon a generalization of the optical theorem; it allows the integration-by-parts technology developed for multiloop diagrams to be applied to noninclusive phase-space integrals, and permits a high degree of automation. We apply our results to the analysis of fixed-target experiments. 相似文献
8.
A robust flow injection (FI) on-line liquid-liquid extraction (LLE) preconcentration/separation system associated with a newly designed gravitational phase separator, coupled to flame atomic absorption spectrometry (FAAS) was developed. The performance of the system was illustrated for cadmium determination at the μg l−1 level. The non-charged cadmium complex with ammonium pyrrolidine dithiocarbamate (APDC) was extracted on-line into isobutyl methyl ketone (IBMK). The organic phase was effectively separated from a large volume of aqueous phase and is led into a 100 μl loop of an injection valve before its introduction into the nebulizer. The system was optimized and offered good performance characteristics with unlimited life time of phase separator, greater flow rate ratios and improved flexibility, as compared with other solvent extraction preconcentration systems. With a sampling frequency of 33 h−1, the enhancement factor was 155, the detection limit was 0.02 μg l−1, the relative standard deviation was 3.2% at 2.0 μg l−1 Cd concentration level and the calibration curve was linear over the concentration range 0.06-6.0 μg l−1. The accuracy of the proposed method was evaluated by analyzing a certified reference material of water and by recovery measurements on spiked samples. Finally, it was successfully applied to the analysis of tapwater, river and seawater samples. 相似文献
9.
Dimitra Vernardou Charalampos Drosos Andreas Kafizas Martyn E. Pemble Emmanouel Koudoumas 《Molecules (Basel, Switzerland)》2020,25(23)
The need for clean and efficient energy storage has become the center of attention due to the eminent global energy crisis and growing ecological concerns. A key component in this effort is the ultra-high performance battery, which will play a major role in the energy industry. To meet the demands in portable electronic devices, electric vehicles, and large-scale energy storage systems, it is necessary to prepare advanced batteries with high safety, fast charge ratios, and discharge capabilities at a low cost. Cathode materials play a significant role in determining the performance of batteries. Among the possible electrode materials is vanadium pentoxide, which will be discussed in this review, due to its low cost and high theoretical capacity. Additionally, aqueous electrolytes, which are environmentally safe, provide an alternative approach compared to organic media for safe, cost-effective, and scalable energy storage. In this review, we will reveal the industrial potential of competitive methods to grow cathodes with excellent stability and enhanced electrochemical performance in aqueous media and lay the foundation for the large-scale production of electrode materials. 相似文献
10.
T. Kouris C. Papadopoulou G. D. Kanias E. Bairaktari-Kouri G. Theodossiadis 《Journal of Radioanalytical and Nuclear Chemistry》1989,130(1):121-128
Cataract is a very common disease of the eye lens known since ancient times. Different mechanisms are responsible for the biogenesis of cataract but most scientists agree with the theory that cataract formation can be attributed to metabolism disorders in the lens. Instrumental neutron activation analysis has been applied in this work for the determination of the following trace elements: antimony, cobalt, iron, rubidium, selenium and zinc in human lenses with mature cataract. The results are statistically treated and correlated with age and sex of patients. Based on these findings, the concentration of elements studied does not have any correlation with the age and/or sex of the patients, i.e. when the lens becomes totally opaque. 相似文献