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Dynamic properties principle

Statistical errors of dynamic properties could be expressed by breaking a simulation up into multiple blocks, taking the average from each block, and using those values for statistical analysis. In principle, a block analysis of dynamic properties could be carried out in much the same way as that applied to a static average. However, the block lengths would have to be substantial to make a reasonably accurate estimate of the errors. This approach is based on the assumption that each block is an independent sample. [Pg.56]

We shall first review the basic principles of VASP and than describe exemplary applications to alloys and compounds (a) the calculation of the elastic and dynamic properties of a metallic compound (CoSi2), (b) the surface reconstruction of a semiconducting compound (SiC), and (c) the calculation of the structural and electronic properties of K Sbi-j, Zintl-phases in the licpiid state. [Pg.70]

Sit, P. Marzari, N., Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics, Los Alamos Eprint Server 2005. cond-mat/0504146... [Pg.422]

So far (Sect. 1) we have discussed only approaches to derive chemical kinetic equations for closed systems, i.e. those having no exchange with the environment. Now let us study their dynamic properties. For this purpose let us formulate the basic property of closed chemical systems expressed by the principle of detailed equilibrium a rest point for the closed system is a point of detailed equilibrium (PDE), i.e. at this point the rate of every step equals zero... [Pg.112]

Finally, the making of real motors at the molecular level remains a challenge. Not only will the motion have to be continuous, in the sense that cyclic processes, with a turnover, are required, but directionality will be essential. This is especially true for molecular ensembles aimed at mimicking the dynamic properties of ATP synthase. Although still relatively remote from continuous directional rotary motion, one interesting chemical system with behavior reminiscent of rotary motors has recently been proposed.11041 For a photochemical driven unindirectional rotor,11051 see Chapter 5. Other systems, based on related or different principles, will no doubt be reported in the future. [Pg.276]

Knowledge of the collision physics is also an important source of information on the dynamical properties of the meteor. In principle, the initial... [Pg.277]

The theories in this paper are first-principles statistical mechanics theories used to calculate static thermodynamic and molecular ordering properties (including solubilities of LCPs in various kinds of solvents) and dynamic properties (diffusion from Brownian motion). The diffusion of the LCP molecules constitutes a lower limit for the speed of processing of the LCPs. The static theory is used to calculate the packing of the bulky relatively rigid side chains of SS LCPs these calculations indicate that head-to-tail polymerization of the monomers of these SS LCPs will be very strongly favored. The intermolecular energies and forces calculated from the static theory are used in the dynamic theory. [Pg.336]

The present results show that the DV-DFS method is applicable to calculations of potential energy curves for such a heavy and complicated system as uranyl nitrate dihydrate. It may also be useful to derive first-principles potential energy curves for the MD simulations. The electronic structure and MD results will be valuable for understanding dynamical properties of actinide ions in solution and for molecular design of novel extractants for selective separation of actinides. [Pg.332]

FIRST-PRINCIPLES CALCULATION OF STRUCTURE AND DYNAMICAL PROPERTIES OF ORIENTATIONAL DEFECTS IN ICE... [Pg.601]

After establishing the basic principles of polymer chemistry, the book pinpoints the dynamic properties of the more useful conducting polymers, such as polypyrroles, polythiophenes, and polyanilines. It then demonstrates how the control of these properties enables cutting-edge applications in nano, biomedicine, and MEMS as well as sensors and artificial muscles. Subsequent chapters discuss the effect of nanodimensionai control on the resultant properties. [Pg.265]


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See also in sourсe #XX -- [ Pg.151 , Pg.152 ]




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Dynamic properties

Principle properties

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