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We report the development of a pattern recognition scheme that takes into account both fcc and hcp adsorption sites in performing self-learning kinetic Monte Carlo (SLKMC-II) simulations on the fcc(111) surface. In this scheme, the local environment of every under-coordinated atom in an island is uniquely identified by grouping fcc sites, hcp sites and top-layer substrate atoms around it into hexagonal rings. As the simulation progresses, all possible processes, including those such as shearing, reptation and concerted gliding, which may involve fcc-fcc, hcp-hcp and fcc-hcp moves are automatically found, and their energetics calculated on the fly. In this article we present the results of applying this new pattern recognition scheme to the self-diffusion of 9-atom islands (M(9)) on M(111), where M = Cu, Ag or Ni. 相似文献
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Nicole Jara Nataly S. Miln Ashiqur Rahman Lynda Mouheb Daria C. Boffito Clayton Jeffryes Si Amar Dahoumane 《Molecules (Basel, Switzerland)》2021,26(15)
Nanomaterials have supported important technological advances due to their unique properties and their applicability in various fields, such as biomedicine, catalysis, environment, energy, and electronics. This has triggered a tremendous increase in their demand. In turn, materials scientists have sought facile methods to produce nanomaterials of desired features, i.e., morphology, composition, colloidal stability, and surface chemistry, as these determine the targeted application. The advent of photoprocesses has enabled the easy, fast, scalable, and cost- and energy-effective production of metallic nanoparticles of controlled properties without the use of harmful reagents or sophisticated equipment. Herein, we overview the synthesis of gold and silver nanoparticles via photochemical routes. We extensively discuss the effect of varying the experimental parameters, such as the pH, exposure time, and source of irradiation, the use or not of reductants and surfactants, reagents’ nature and concentration, on the outcomes of these noble nanoparticles, namely, their size, shape, and colloidal stability. The hypothetical mechanisms that govern these green processes are discussed whenever available. Finally, we mention their applications and insights for future developments. 相似文献
84.
The goal of this paper is to analyse some spectral properties of time‐dependent monoenergetic linear transport equation with perfect reflecting boundary conditions.It is proved that the streaming operator generates a strongly continuous group and its explicit expression is derived. This enables us to investigate in details the compactness properties of the second‐order remainder term of the Dyson–Phillips expansion for a large class of collision operators. The validity of the obtained results for perfect periodic boundary conditions is also discussed. Copyright © 2001 John Wiley & Sons, Ltd. 相似文献
85.
Nouali Fatiha Kibou Zahira Boukoussa Bouhadjar Choukchou-Braham Noureddine Bengueddach Abdelkader Villemin Didier Hamacha Rachida 《Research on Chemical Intermediates》2020,46(6):3179-3191
Research on Chemical Intermediates - An efficient and green procedure for the synthesis of 2-aminopyridines derivatives via four-component reaction of acetophenone, malononitrile, triethoxymethane... 相似文献
86.
Tabti Hadja Alia Adjdir Mehdi Ammam Abdelkader Mdjahed Baghdad Guezzen Brahim Ramdani Amina Benddedouche Choukry Kamel Bouchikhi Noria Chami Nadir 《Research on Chemical Intermediates》2020,46(12):5377-5390
Research on Chemical Intermediates - A range of Cu-LDHs has been synthesized by co-precipitation using metal nitrate precursors and sodium carbonate under varying molar ratios Cu/Al... 相似文献
87.
Salima Bellatreche Abdelkrim Hasnaoui Bouhadjar Boukoussa Jaime García-Aguilar Ángel Berenguer-Murcia Diego Cazorla-Amoros Abdelkader Bengueddach 《Research on Chemical Intermediates》2016,42(12):8039-8053
This paper focuses on the synthesis of nanocomposite materials, TiO2/SAPO-34, using the sol–gel method, which involves preparing a mixture between as-synthesized or calcined SAPO-34 zeolite and TiO2 gel under hydrothermal crystallization and then calcining it at 400 °C for the formation of the TiO2 anatase phase. The structural and textural features of the obtained materials were determined by various physico-chemical techniques such as thermogravimetric analysis, X-ray diffraction, scanning electronic microscopy, nitrogen sorption at 77 K, energy dispersive X-ray analysis and ultraviolet–visible spectrometry. The DRX results showed that calcination at 400 °C of the mixture between the calcined SAPO-34 and TiO2 gel led to the collapse of the original framework of zeolite, but formed the anatase TiO2 in a nano-spherical morphology; however, the use of as-synthesized SAPO-34 supports provides a mixture phase between SAPO-34 and TiO2 anatase after calcination. The photocatalytic properties of the SAPO-34/TiO2 and TiO2-type materials were tested for the removal of methylene blue (MB) dye. The MB degradation proved to increase as a function of contact time, catalyst mass and the initial concentration of MB. 相似文献
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