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71.
We applied the quantum path integral Monte Carlo method for the study of (para-H)N (N = 5-33) clusters at T = 2 K, exploring static and dynamic order, which originates from the effects of zero-point energy, kinetic energy, and thermal fluctuations in quantum clusters. Information on dynamic structure was inferred from the asymptotic tails of the cage correlation function calculated from the centroid Monte Carlo trajectory. The centroid cage correlation function decays to zero for large clusters (N = 15-33), manifesting the interchange of molecules between different solvation shells, with statistically diminishing back interchange. Further evidence for the floppiness of para-hydrogen clusters emerges from the Monte Carlo evolution of the centroid of a tagged molecule, which exhibits significant changes in the list of its first and second solvation shells due to the interchange of molecules between these shells. 相似文献
72.
The orientation preserving topological symmetry group of a graphembedded in the 3-sphere is the subgroup of the automorphismgroup of the graph consisting of those automorphisms which canbe induced by an orientation preserving homeomorphism of theambient space. We characterize all possible orientation preservingtopological symmetry groups of embeddings of complete graphsin the 3-sphere. 相似文献
73.
We study the pressure-driven phase transition from the four-coordinate wurtzite to the six-coordinate rocksalt structure in CdSe nanocrystals with molecular dynamics computer simulations. With an ideal gas as the pressure medium, we apply hydrostatic pressure to spherical and faceted nanocrystals ranging in diameter from 25 to 62 A. In spherical crystals, the main mechanism of the transformation involves the sliding of (100) planes, but depending on the specific surface structure we also observe a second mechanism proceeding through the flattening of (100) planes. In faceted crystals, the transition proceeds via a five-coordinated hexagonal structure, which is stabilized at intermediate pressures due to dominant surface energetics. 相似文献
74.
Hamidreza Bojari Azim Malekzadeh Mahnaz Ghiasi Ahmad Gholizadeh Ramin Azargohar Ajay Kumar Dalai 《Crystal Research and Technology》2013,48(6):355-362
Lanthanum oxide nanoparticles were synthesized via thermal decomposition method of the lanthanum nitrate in the presence of citric acid or starch as emulsifier. The effects of emulsifier and calcination temperature were investigated on the phase transformation and particle size distribution of the products. La2O3 nanoparticles were synthesized by drying lanthanum precursor and emulsifier solution, followed by calcination process at 600 and 900°C, respectively. Products were characterized by Fourier Transform Infrared (FT‐IR) spectroscopy, X‐ray diffraction (XRD), thermal analysis (TG/DTA) and nitrogen adsorption method (porous characteristics). The morphology of the samples analyzed using scanning electron microscopy (SEM). Average crystallite size of the products was calculated by XRD data and average particle size was measured from the TEM micrographs. Lanthanum dioxycarbonate in different forms of the tetragonal and monoclinic is crystallized in the presence of citric acid and starch during the calcination at 600°C, respectively. The hexagonal structure, however, is detected as the only crystalline phase formed by calcination at 900°C. 相似文献
75.
A. Khorsand Zak W.H.abd. Majid H.Z. Wang Ramin Yousefi A. Moradi Golsheikh Z.F. Ren 《Ultrasonics sonochemistry》2013,20(1):395-400
This work is about fabrication of ZnO nanostructures (ZnO-NS) via a simple sonochemical method. The chemicals used for the synthesis of various shaped ZnO are Zn salt, sodium hydroxide and ammonia solution without other structure directing agent or surfactant needed. This method is feasible and green, as it does not require high temperature and/or highly toxic chemicals. The shape of the ZnO-NS can be tuned by adjusting the ultrasound energy dissipated via varying the ultrasonication time from 5 to 60 min. It was found that uniform ZnO nanorods with diameter around 50 nm were formed after 15 min of ultrasonication while flowerlike ZnO-NS was formed after 30 min. This method produces high quality ZnO-NS with controllable shapes, uniformity, and purity. 相似文献
76.
Sanati Hassan Karamshahi Zahra Ghorbani-Vaghei Ramin 《Research on Chemical Intermediates》2019,45(2):709-726
Research on Chemical Intermediates - This work describes a new method for a one-pot multicomponent condensation of a variety of aldehydes with dimedone and malononitrile in water, providing a... 相似文献
77.
The thermophoretic motion of a charged spherical colloidal particle and its accompanying cloud of counterions and coions in a temperature gradient is studied theoretically. Using the Debye-Hückel approximation, the Soret drift velocity of a weakly charged colloid is calculated analytically. For highly charged colloids, the nonlinear system of electrokinetic equations is solved numerically, and the effects of high surface potential, dielectrophoresis, and convection are examined. Our results are in good agreement with some of the recent experiments on highly charged colloids without using adjustable parameters. 相似文献
78.
A real-time path-integral Monte Carlo approach is developed to study the dynamics in a many-body quantum system coupled to a phonon background until reaching a nonequilibrium stationary state. The approach is based on augmenting an exact reduced equation for the evolution of the system in the interaction picture which is amenable to an efficient path integral (worldline) Monte Carlo approach. Results obtained for a model of inelastic tunneling spectroscopy reveal the applicability of the approach to a wide range of physically important regimes, including high (classical) and low (quantum) temperatures, and weak (perturbative) and strong electron-phonon couplings. 相似文献
79.
A radiationless transition process of long-range, resonance interconversion of electronic-to-vibrational energy transfer (EVET) is discovered between the band-gap excitation of nanocrystal quantum dots to matrix vibrational overtone modes using fluorescence lifetime measurements. A theoretical analysis based on long-range dipole-dipole nonadiabatic couplings, being distinct from the traditional adiabatic or "static-coupling" pictures, is given and is in qualitative agreement with experiments. EVET should be considered in matrix choices for near-infrared optoelectronic applications of nanocrystals. 相似文献
80.
Reza Abbasi Jafar Mostafavi Amjad Hamed Nosrati Ramin Mohammadkhani Hosein Danafar 《应用有机金属化学》2020,34(10):e5825
Nowadays, nanostructures have been given significant attention in medical and biological fields. Among these nanostructures, graphene oxide (GO) has been widely used in drug delivery systems, because of its unique properties, and the ability to connect to other nanostructures such as magnetic nanoparticles (NPs) as well as polymers by its functional groups. In this research, first, GO was prepared by exfoliating graphite according to the modified Hummer’s method, and then the Fe3O4 NPs were synthesized by a simple co-precipitation method on GO nanosheets. In the next step, with the help of the ethyl-3-(3-dimethylaminopropyl) carbodiimide/N-hydroxysuccinimide coupling reagents, the polyethylene glycol (PEG) polymer was bonded to the GO-Fe3O4 nanocomposite. Finally, anti-cancer drug, curcumin (Cur) was loaded onto the nanocomposite and the Cur loading ratio was measured at about 8%. The samples were evaluated using Fourier transform-infrared, differential scanning calorimtery, vibrating-sample magnetometry, atomic force microscopy and dynamic light scattering techniques. The results show that the prepared nanocomposite is an appropriate candidate for biomedical applications. 相似文献