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41.
We describe and test a novel molecular dynamics method which combines quantum-mechanical embedding and classical force model optimization into a unified scheme free of the boundary region, and the transferability problems which these techniques, taken separately, involve. The scheme is based on the idea of augmenting a unique, simple parametrized force model by incorporating in it, at run time, the quantum-mechanical information necessary to ensure accurate trajectories. The scheme is tested on a number of silicon systems composed of up to approximately 200 000 atoms. 相似文献
42.
The goal of Intensity-Modulated Radiation Therapy (IMRT) is to deliver sufficient doses to tumors to kill them, but without causing irreparable damage to critical organs. This requirement can be formulated as a linear feasibility problem. The sequential (i.e., iteratively treating the constraints one after another in a cyclic fashion) algorithm ART3 is known to find a solution to such problems in a finite number of steps, provided that the feasible region is full dimensional. We present a faster algorithm called ART3+. The idea of ART3+ is to avoid unnecessary checks on constraints that are likely to be satisfied. The superior performance of the new algorithm is demonstrated by mathematical experiments inspired by the IMRT application. 相似文献
43.
Considering a two DoF system subject to digital position control, of interest for robotic application, we analyze the dynamics of the system at the intersection of two loci of Neimark–Sacker bifurcations, where a double Neimark–Sacker bifurcation is taking place. In the system, the saturation of the control force is the only nonlinear term considered, other than this, the system is piecewise linear. Starting from the analytical investigation already performed in Part I (Habib et al. in Nonlin. Dyn., under review, 2013), in this paper the effects of an asymmetry of the saturation of the control force are investigated, both analytically and numerically. The results show the increasing complexity of the dynamics for a more and more asymmetric system. First, the asymmetry is making the bifurcation transit from supercritical to subcritical, then it generates a stable torus that breaks down into a strange attractor, associated with a chaotic motion. In the last part of the paper, the torus breakdown and the onset of chaos are investigated, furthermore the evolution of complex dynamics through regions of phase locking and higher-dimensional chaos is outlined. 相似文献
44.
Goetz E. Hardtmann Gabor Koletar Oskar R. Pfister 《Journal of heterocyclic chemistry》1975,12(3):565-572
Three methods for the preparation of N-substituted 2H-3,1-benzoxazine-2,4(1H)diones (isatoic anhydrides) (1) utilizing 2-chloro-, 2-nitrobenzoic acids and N-unsubstituted isatoic anhydrides as starting materials, are described. 相似文献
45.
Somorjai GA Bratlie KM Montano MO Park JY 《The journal of physical chemistry. B》2006,110(40):20014-20022
The mechanism that controls bond breaking at transition metal surfaces has been studied with sum frequency generation (SFG), scanning tunneling microscopy (STM), and catalytic nanodiodes operating under the high-pressure conditions. The combination of these techniques permits us to understand the role of surface defects, surface diffusion, and hot electrons in dynamics of surface catalyzed reactions. Sum frequency generation vibrational spectroscopy and kinetic measurements were performed under 1.5 Torr of cyclohexene hydrogenation/dehydrogenation in the presence and absence of H(2) and over the temperature range 300-500 K on the Pt(100) and Pt(111) surfaces. The structure specificity of the Pt(100) and Pt(111) surfaces is exhibited by the surface species present during reaction. On Pt(100), pi-allyl c-C6H9, cyclohexyl (C6H11), and 1,4-cyclohexadiene are identified adsorbates, while on the Pt(111) surface, pi-allyl c-C6H9, 1,4-cyclohexadiene, and 1,3-cyclohexadiene are present. A scanning tunneling microscope that can be operated at high pressures and temperatures was used to study the Pt(111) surface during the catalytic hydrogenation/dehydrogenation of cyclohexene and its poisoning with CO. It was found that catalytically active surfaces were always disordered, while ordered surface were always catalytically deactivated. Only in the case of the CO poisoning at 350 K was a surface with a mobile adsorbed monolayer not catalytically active. From these results, a CO-dominated mobile overlayer that prevents reactant adsorption was proposed. By using the catalytic nanodiode, we detected the continuous flow of hot electron currents that is induced by the exothermic catalytic reaction. During the platinum-catalyzed oxidation of carbon monoxide, we monitored the flow of hot electrons over several hours using a metal-semiconductor Schottky diode composed of Pt and TiO2. The thickness of the Pt film used as the catalyst was 5 nm, less than the electron mean free path, resulting in the ballistic transport of hot electrons through the metal. The electron flow was detected as a chemicurrent if the excess electron kinetic energy generated by the exothermic reaction was larger than the effective Schottky barrier formed at the metal-semiconductor interface. The measurement of continuous chemicurrent indicated that chemical energy of exothermic catalytic reaction was directly converted into hot electron flux in the catalytic nanodiode. We found the chemicurrent was well-correlated with the turnover rate of CO oxidation separately measured by gas chromatography. 相似文献
46.
A.F. Gabor 《Operations Research Letters》2006,34(3):257-263
We propose a 2-approximation algorithm for a facility location problem with stochastic demands. At open facilities, inventory is kept such that arriving requests find a zero inventory with (at most) some pre-specified probability. Costs incurred are expected transportation costs, facility operating costs and inventory costs. 相似文献
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49.
A natural Riemannian geometry is defined on the state space of a finite quantum system by means of the Bogoliubov scalar product which is infinitesimally induced by the (nonsymmetric) relative entropy functional. The basic geometrical quantities, including sectional curvatures, are computed for a two-level quantum system. It is found that the real density matrices form a totally geodesic submanifold and the von Neumann entropy is a monotone function of the scalar curvature. Furthermore, we establish information inequalities extending the Cramér-Rao inequality of classical statistics. These are based on a very general new form of the logarithmic derivative.This work was supported by the Hungarian National Foundation for Scientific Research, grant No. 1900. Authors' e-mail addresses are: H1128PET@ella.hu and TOTH@zodiac.rutgers.edu. 相似文献
50.
Nihan Nugay Gabor Erdodi J. P. Kennedy 《Journal of polymer science. Part A, Polymer chemistry》2005,43(3):630-637
This article mainly concerns the synthesis of novel PD5/PDMS conetworks by the copolymerization of cyclic D5H and linear HO? PDMS? OH units, and the characterization of the product by DMTA, DSC, and TGA. The ultimate properties of the conetworks may be controlled by varying the relative composition of D5H and PDMS components. DMTA and DSC thermograms indicate compatibility between the PD5 and PDMS domains. Understanding of the polymer chemical transformations involved in conetwork formation combined with an analysis of DMTA and DSC thermograms led to a proposition of the microarchitecture of PD5/PDMS conetworks. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 630–637, 2005 相似文献