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31.
Spontaneous melting of a perfect crystalline graphene model in 2D space is studied via molecular dynamics simulation. Model containing 104 atoms interacted via long-range bond-order potential (LCBOP) is heated up from 50 to 8,450 K in order to see evolution of various thermodynamic quantities, structural characteristics and occurrence of various structural defects. We find that spontaneous melting of our graphene model in 2D space exhibits a first-order behaviour of the transition from solid 2D graphene sheet into a ring-like structure 2D liquid. Occurrence and clustering of Stone–Wales defects are the first step of melting process followed by breaking of C–C bonds, occurrence/growth of various types of vacancies and multi-membered rings. Unlike that found for melting of a 2D crystal with an isotropic bonding, these defects do not occur homogeneously throughout the system, they have a tendency to aggregate into a region and liquid phase initiates/grows from this region via tearing-like or crack-propagation-like mechanism. Spontaneous melting point of our graphene model occurs at Tm = 7,750 K. The validity of classical nucleation theory and Berezinsky–Kosterlitz–Thouless–Nelson–Halperin–Young (BKTNHY) one for the spontaneous melting of our graphene model in strictly 2D space is discussed. 相似文献
32.
Khang Hoang 《固体物理学:研究快报》2016,10(12):915-918
Erbium (Er) doped GaN has been studied extensively for optoelectronic applications, yet its defect physics is still not well understood. In this work, we report a first‐principles hybrid density functional study of the structure, energetics, and thermodynamic transition levels of Er‐related defect complexes in GaN. We discover for the first time that ErGa–CN–VN, a defect complex of Er, a C impurity, and an N vacancy, and ErGa–ON–VN, a complex of Er, an O impurity, and an N vacancy, form defect levels at 0.18 eV and 0.46 eV below the conduction band, respectively. Together with ErGa–VN, a complex of Er and an N vacancy which has recently been found to produce a donor level at 0.61 eV, these defect complexes provide explanation for the Er‐related defect levels observed in experiments. The role of these defects in optical excitation of the luminescent Er center is also discussed. 相似文献
33.
Ghassan Al-Chaar Tuan Hoang Dominick Dowds Kyle Ford Thomas Carlson Charles Marsh 《Journal of Cluster Science》2014,25(2):559-570
This study investigated the emission spectra of select silicon nanoparticles when subjected to various temperature changes. Two sizes of silicon nanoparticles, dispersed in both isopropanol and acetone solvents, were studied. Photoluminescence responses of the samples were measured in an environmental chamber that allowed exposure to temperatures in the range of ?73 to 65 °C (?100 to 150 °F). These silicon nanoparticles exhibited emission dependence on the temperature of their environment. The emission become brighter as the temperature decreased and less intense as the temperature increased. Thus, the response of these silicon nanoparticles in a harsh environment has been qualified. 相似文献
34.
35.
Le Hoang Vien Le Thi Hanh Tran Thi Hong Thanh Nguyen Van Nam Nguyen Hoai 《Natural product research》2020,34(8):1061-1067
AbstractFrom the MeOH extract of the Vietnamese sea cucumber Holothuria edulis, eight triterpene glycosides (1–8), including one new compound namely holothurin A5 (1), were isolated by using various chromatographic separations. Their structures were established by spectroscopic experiments including 1D, 2D NMR and HR-ESI-MS. Holothurin A5 (1) has a hydroperoxy group at C-25. To the best of our knowledge, this is the first report of this group in triterpene saponins obtained from sea cucumbers to date. In addition, the in vitro cytotoxicity against five human cancer cell lines (HepG2, KB, LNCaP, MCF7 and SK-Mel2) of all isolated compounds was also evaluated using SRB assays. 相似文献
36.
Cong Nguyen Dinh Duc Luu Hoang Hong Phan Thanh 《Journal of Dynamics and Differential Equations》2022,34(1):605-636
We study the asymptotic dynamics of stochastic Young differential delay equations under the regular assumptions on Lipschitz continuity of the coefficient functions. Our main results show that, if there is a linear part in the drift term which has no delay factor and has eigenvalues of negative real parts, then the generated random dynamical system possesses a random pullback attractor provided that the Lipschitz coefficients of the remaining parts are small.
相似文献37.
Tran Thu Ha Nguyen Hong Phong François-Xavier Le Dimet Hong Son Hoang 《Comptes Rendus Mecanique》2019,347(5):423-444
This article presents a correction method for a better resolution of the problem of estimating and predicting pollution, governed by Burgers' equations. The originality of the method consists in the introduction of an error function into the system's equations of state to model uncertainty in the model. The initial conditions and diffusion coefficients, present in the equations for pollution and concentration, and also those in the model error equations, are estimated by solving a data assimilation problem. The efficiency of the correction method is compared with that produced by the traditional method without introduction of an error function.Three test cases are presented in this study in order to compare the performances of the proposed methods. In the first two tests, the reference is the analytical solution and the last test is formulated as part of the “twin experiment”.The numerical results obtained confirm the important role of the model error equation for improving the prediction capability of the system, in terms of both accuracy and speed of convergence. 相似文献
38.
D. L. Hoang A. Dittmar M. Schneider A. Trunschke H. Lieske K. -W. Brzezinka K. Witke 《Thermochimica Acta》2003,400(1-2):153-163
CrOx/La2O3 mixed oxides, prepared by impregnating La2O3 with appropriate aqueous solutions of (NH4)2CrO4 and calcining at 600 °C for 4 h, have been investigated by means of XRD, TPR, XPS, DRIFTS, and Raman spectroscopy (RS). The formation of the compounds La2CrO6, La(OH)CrO4 and LaCrO4 under these conditions was evidenced. Strong peaks at 864, 884, 913, and 921 cm−1, as well as weak peaks at 136, 180, 354, 370, and 388 cm−1 in the RS spectrum of CrOx/La2O3 have been assigned to La2CrO6. 相似文献
39.
Hoang Nam Nhat Phung Quoc Thanh Le Thi Anh Thu 《Journal of magnetism and magnetic materials》2009,321(24):4123-4127
The spin chain systems with one-dimensional magnetic ordering are promising candidates for quantum optical devices. This paper shows how the optical excitation can induce various phonon modes in an ideal Cu-O chain at various lengths. The calculation was carried out at different level theories including configuration interaction singles for excited states, density functional theory and second-order Möller-Plesset perturbation. In general, the number of modes increases with chain length due to growing asymmetry of atomic positions when chain exceeds 5 nm. There were, however, only two basic modes: one is associated with the symmetric oscillation of oxygen and another with the asymmetric motion of the same along the chain. At the length below 4.3 nm, the Raman activity of the symmetric mode (440 cm−1) dominates. From analysis of density of states, this mode may be associated with the excitation across the lowest LUMO bands with changing in spin state. 相似文献
40.
A combinatorial study discloses two surjective morphisms between generalized shuffle algebras and algebras generated by the colored Hurwitz polyzêtas. The combinatorial aspects of the products and co-products involved in these algebras will be examined. 相似文献