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81.
We derive a test problem for evaluating the ability of time-steppingmethods to preserve the statistical properties of systems inmolecular dynamics. We consider a family of deterministic systemsconsisting of a finite number of particles interacting on acompact interval. The particles are given random initial conditionsand interact through instantaneous energy- and momentum-conservingcollisions. As the number of particles, the particle density,and the mean particle speed go to infinity, the trajectory ofa tracer particle is shown to converge to a stationary Gaussianstochastic process. We approximate this system by one describedby a system of ordinary differential equations and provide numericalevidence that it converges to the same stochastic process. Wesimulate the latter system with a variety of numerical integrators,including the symplectic Euler method, a fourth-order Runge-Kuttamethod, and an energyconserving step-and-project method. Weassess the methods' ability to recapture the system's limitingstatistics and observe that symplectic Euler performs significantlybetter than the others for comparable computational expense. 相似文献
82.
83.
Ab initio calculations showed that the tetrachlorodibenzo-para-dioxin radical cations (TCDD RCs) with a planar structure have two steady states with asymmetric dioxin cycles. The activation barriers between these states are up to 2 kcal/mole, so that the RCs may be regarded as being structurally nonrigid within the dioxin cycle. The 2,3,7,8-TCDD RC is more stable than the 1,4,6,9-TCDD RC, the energy difference being 5.2 kcal/mole. The adiabatic ionization potential of 2,3,7,8-TCDD (7.54 eV) is 0.1 eV smaller than the corresponding potential of 1,4,6,9-TCDD. These factors account for the increased hemoproteide affinity and hence increased biological activity of 2,3,7,8-TCDD. 相似文献
84.
Grishin D. F. Semyonycheva L. L. Telegina E. V. Smirnov A. S. Nevodchikov V. I. 《Russian Chemical Bulletin》2003,52(2):505-507
Organometallic compounds Cp2TiCl2, (EtC5H4)2NbCl2, and (PriC5H4)2WCl2 were assessed as additives that control polymer chain growth in the polymerization of methyl methacrylate. In the presence of compounds mentioned in amounts comparable with that of the initiator, a uniform process with no gel-effect occured and respective linear increase in the molecular weight of the polymer up to high degrees of the monomer conversion was observed. 相似文献
85.
S. F. Dubinin V. E. Arkhipov S. G. Teploukhov V. D. Parkhomenko 《Physics of the Solid State》2003,45(11):2147-2151
The {1/2, 0, 1/2} nuclear superstructure in an La0.93Sr0.07MnO3 manganite orthorhombic crystal is revealed using thermal-neutron diffraction. It is demonstrated that this superlattice belongs to the class of distortion-type structures and is directly associated with a 1/16-type ordering of Mn4+ and Mn3+ ions in a collinear ferromagnetic phase of the La0.93Sr0.07MnO3 manganite. 相似文献
86.
O. Perru F. Ibrahim O. Bajeat C. Bourgeois F. Clapier E. Cottereau C. Donzaud M. Ducourtieux S. Galès D. Guillemaud-Mueller C. Lau H. Lefort F. Le Blanc A. C. Mueller J. Obert N. Pauwels J. C. Potier F. Pougheon J. Proust B. Roussière J. Sauvage O. Sorlin D. Verney 《Physics of Atomic Nuclei》2003,66(8):1421-1427
The PARRNe facility has been used to produce neutron-rich isotopes 83,84Gaby the ISOL method. Their decay has been studied, and β-γ coincidence and γ-γ coincidence data were collected as a function of time. The first two excited levels in 83Ge and the first excited level in 84Ge have been measured for the first time. 相似文献
87.
B. F. Svaiter 《Proceedings of the American Mathematical Society》2003,131(12):3851-3859
Any maximal monotone operator can be characterized by a convex function. The family of such convex functions is invariant under a transformation connected with the Fenchel-Legendre conjugation. We prove that there exists a convex representation of the operator which is a fixed point of this conjugation.
88.
89.
The concept and application of phase-space reconstructions are reviewed. Fractional derivatives are then proposed for the purpose of reconstructing dynamics from a single observed time history. A procedure is presented in which the fractional derivatives of time series data are obtained in the frequency domain. The method is applied to the Lorenz system. The ability of the method to unfold the data is assessed by the method of global false nearest neighbors. The reconstructed data is used to compute recurrences and correlation dimensions. The reconstruction is compared to the commonly used method of delays in order to assess the choice of reconstruction parameters, and also the quality of results. 相似文献
90.
A preconditioning approach based on the artificial compressibility formulation is extended to solve the governing equations for unsteady turbulent reactive flows with heat release, at low Mach numbers, on an unstructured hybrid grid context. Premixed reactants are considered and a flamelet approach for combustion modelling is adopted using a continuous quenched mean reaction rate. An overlapped cell‐vertex finite volume method is adopted as a discretisation scheme. Artificial dissipation terms for hybrid grids are explicitly added to ensure a stable, discretised set of equations. A second‐order, explicit, hybrid Runge–Kutta scheme is applied for the time marching in pseudo‐time. A time derivative of the dependent variable is added to recover the time accuracy of the preconditioned set of equations. This derivative is discretised by an implicit, second‐order scheme. The resulting scheme is applied to the calculation of an infinite planar (one‐dimensional) turbulent premixed flame propagating freely in reactants whose turbulence is supposed to be frozen, homogeneous and isotropic. The accuracy of the results obtained with the proposed method proves to be excellent when compared to the data available in the literature. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献