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81.
The concept of crystalline module, that is, an unambiguously isolated, repeated quasi-molecular element, is introduced. This concept is more general than the concept of crystal lattice. The generalized modular approach allows extension of the methods and principles of crystallography to quasi-crystals, clusters, amorphous solids, and periodic biological structures. Principles of construction of aperiodic, nonequilibrium regular modular structures are formulated. Limitations on the size of icosahedral clusters are due to the presence of spherical shells with non-Euclidean tetrahedral tiling in their structure. A parametric relationship between the structures of icosahedral fullerenes and metal clusters of the Chini series was found. 相似文献
82.
E.?A.?CastroEmail author A.?P.?Toropova A.?A.?Toropov D.?V.?Mukhamedjanova 《Structural chemistry》2005,16(3):305-324
We examine the encoding of chemical structure of organic compounds by Labeled Hydrogen-Filled Graphs (LHFGs). Quantitative Structure-Property Relationships (QSPR) for a representative set of 150 organic molecules have been derived by means of the optimization of correlation weights of local invariants of the LHFGs. We have tested as local invariants Morgan extended connectivity of zero- and first order, numbers of path of length 2 (P2) and valence shells of distance of 2 (S2) associated with each atom in the molecular structure, and the Nearest Neighboring Codes (NNC). The best statistical characteristics for the Gibbs free energy has been obtained for the NNC weighting. Statistical parameters corresponding to this model are the following n = 100, r2 = 0.9974, s = 5.136 kJ/mol, F = 38319 (training set); n = 50, r2 = 0.9990, s = 3.405 kJ/mol, F = 48717 (test set). Some possible further developments are pointed out. 相似文献
83.
Letf(x,y) be a function of the vector variablesx R
n andy R
m. The grouped (variable) coordinate minimization (GCM) method for minimizingf consists of alternating exact minimizations in either of the two vector variables, while holding the other fixed at the most recent value. This scheme is known to be locally,q-linearly convergent, and is most useful in certain types of statistical and pattern recognition problems where the necessary coordinate minimizers are available explicitly. In some important cases, the exact minimizer in one of the vector variables is not explicitly available, so that an iterative technique such as Newton's method must be employed. The main result proved here shows that a single iteration of Newton's method solves the coordinate minimization problem sufficiently well to preserve the overall rate of convergence of the GCM sequence.The authors are indebted to Professor R. A. Tapia for his help in improving this paper. 相似文献
84.
Consider a simple random walk on
d
whose sites are colored black or white independently with probabilityq, resp. 1–q. Walk and coloring are independent. Letn
k
be the number of steps by the walk between itskth and (k+1) th visits to a black site (i.e., the length of itskth white run), and let
k
=E(n
k
)–q
–1. Our main result is a proof that (*) lim
k
k
d/2
k
= (1 –q)q
d/2 – 2(d/2)
d/2. Since it is known thatq
– 1
k
=E(n
1
n
k + 1 B) –E(n
1 B)E(n
k + 1 B), withB the event that the origin is black, (*) exhibits a long-time tail in the run length autocorrelation function. Numerical calculations of
k
(1k100) ind=1, 2, and 3 show that there is an oscillatory behavior of
k
for smallk. This damps exponentially fast, following which the power law sets in fairly rapidly. We prove that if the coloring is not independent, but is convex in the sense of FKG, then the decay of
k
cannot be faster than (*). 相似文献
85.
Ball-like molecules with strong dipoles (labels) were mixed with synthetic polyisoprene (IR305) in low concentrations (<1%) and measured dielectrically in the frequency range 10–2–107 Hz and the temperature range –70–0°C (glass relaxation region). Calorimetric measurements showed that this type of label has a plasticizing effect on the polymeric matrix. The dielectric measurements showed that these ball-like molecules relax through cooperative rotations with the polymeric segments and at the same relaxation frequency. In addition, the label molecules showed a high-frequency local relaxation process. The relaxation strength ratio of the local process (X
local) to the total relaxation strength of the label was found to be dependent on the volume as well as on the shape of the label. A comparison between the relaxation behaviors of the ball-and rod-like molecules, having the same volume, showed that the length of the label is also an important parameter for the determination of the local contribution as well as of the cooperative relaxation mechanism of the label. The label relaxation process is discussed in relation to the molecular packing of the host polymer. 相似文献
86.
In spite of Sinai's result that the decay of the velocity autocorrelation function for a random walk on
d
(d=2) can drastically change if local impurities are present, it is shown that local impurities can not abolish weak convergence to the Brownian motion if d2. 相似文献
87.
Classic snap-through of curved beams, plates, and shells has long been an object of attention in structural engineering. Euler buckling under axial loading is perhaps an even more entrenched part of the canon of engineering education and practice. In this paper we introduce a relationship between the two phenomena, that to our knowledge has not been directly addressed before. The relationship shows that Euler buckling configurations are connected by the force–displacement curve under transverse loading. The results are used to develop a very simple metric to estimate the number of unstable static equilibria of a buckled structure based only on its geometry with no need for static or dynamic solvers. The study is focused on beams as this allows for an unambiguous discussion of the idea on the simplest possible structure. 相似文献
88.
Hanwen Ning 《Applicable analysis》2013,92(4):563-577
In this article, we consider dynamic behaviours of a class of non-linear delay stochastic evolution equations. Local existence and uniqueness of the solutions are obtained with the aid of proper iterative scheme and moment estimations. We also propose a continuation result and our results generalize the known results. 相似文献
89.
In this paper,we study the surface instability of a cylindrical pore in the absence of stress. This instability is called the Rayleigh-Plateau instabilty. We consider the model developed by Spencer et ... 相似文献
90.
《International Journal of Solids and Structures》2014,51(3-4):706-715
The growth of carbon onions is simulated using continuum mechanical shell models. With this models it is shown that, if a carbon onion has grown to a critical size, the formation of an additional layer leads to the occurrence of a structural instability. This instability inhibits further growth of carbon onions and, thus, can be a reason for the limited size of such particles. The loss of stability is mainly evoked by van der Waals interactions between misfitting neighboring layers leading to self-equilibrating stress states in the layers due to mutual accommodation. The influence of the curvature induced surface energy and its consequential stress state is investigated and found to be rather negligible. Furthermore, it is shown that the nonlinear character of the van der Waals interactions has to be considered to obtain maximum layer numbers comparable to experimental observations. The proposed model gives insight into mechanisms which are assumed to limit the size of carbon onions and can serve as basis for further investigations, e.g., of the formation of nanodiamonds in the center of carbon onions. 相似文献