Scattering function structure factor

In interacting systems the optical and orientation factors in a are no longer separable quantities. The induced optical effect is determined both by the single particle scattering [form factor P q)] and by the pair distribution function [structure factor 5( )], the latter being direction-dependent [42]. Since in addition to orientation the electric field causes particle translation, even for spherical particles the radial distribution function g q, /) and the "static" structure factor attain time-dependent induced anisotropy. The deformed surface potential also contributes to this effect. 

Optical response in OPC Excess Rayleigh ratio Radius of gyration Siuface area Power spectrum Entropy function Structure factor Scattering amplitude function Absolute temperature Pulse amplitude Stokes parameter Velocity Volume... 

Unlike the solid state, the liquid state cannot be characterized by a static description. In a liquid, bonds break and refomi continuously as a fiinction of time. The quantum states in the liquid are similar to those in amorphous solids in the sense that the system is also disordered. The liquid state can be quantified only by considering some ensemble averaging and using statistical measures. For example, consider an elemental liquid. Just as for amorphous solids, one can ask what is the distribution of atoms at a given distance from a reference atom on average, i.e. the radial distribution function or the pair correlation function can also be defined for a liquid. In scattering experiments on liquids, a structure factor is measured. The radial distribution fiinction, g r), is related to the stnicture factor, S q), by... 

The Q and ft) dependence of neutron scattering structure factors contains infonnation on the geometry, amplitudes, and time scales of all the motions in which the scatterers participate that are resolved by the instrument. Motions that are slow relative to the time scale of the measurement give rise to a 8-function elastic peak at ft) = 0, whereas diffusive motions lead to quasielastic broadening of the central peak and vibrational motions attenuate the intensity of the spectrum. It is useful to express the structure factors in a form that permits the contributions from vibrational and diffusive motions to be isolated. Assuming that vibrational and diffusive motions are decoupled, we can write the measured structure factor as... 

Figure 9 Fit of an incoherent neutron scattering structure factor, S(Q, O)), computed for iipid H atom motion in the piane of the biiayer in a simuiation of a DPPC biiayer, by the sum of an eiastic iine, a naiTow Lorentzian with width T , and a broad Lorentzian with width T2, convoiuted with a Gaussian resoiution function with AE = 0.050 meV.

Figure 4. Intermediate scattering function ( c(t F(k,t) and dynamic structure factor (right), S(k,(o), computed from MCY with and without three-body corrections.

Unlike the wave function, the electron density can be experimentally determined via X-ray diffraction because X-rays are scattered by electrons. A diffraction experiment yields an angular pattern of scattered X-ray beam intensities from which structure factors can be obtained after careful data processing. The structure factors F(H), where H are indices denoting a particular scattering direction, are the Fourier transform of the unit cell electron density. Therefore we can obtain p(r) experimentally via ... 

The prerequisite for an experimental test of a molecular model by quasi-elastic neutron scattering is the calculation of the dynamic structure factors resulting from it. As outlined in Section 2 two different correlation functions may be determined by means of neutron scattering. In the case of coherent scattering, all partial waves emanating from different scattering centers are capable of interference the Fourier transform of the pair-correlation function is measured Eq. (4a). In contrast, incoherent scattering, where the interferences from partial waves of different scatterers are destructive, measures the self-correlation function [Eq. (4b)]. 

How can one hope to extract the contributions of the different normal modes from the relaxation behavior of the dynamic structure factor The capability of neutron scattering to directly observe molecular motions on their natural time and length scale enables the determination of the mode contributions to the relaxation of S(Q, t). Different relaxation modes influence the scattering function in different Q-ranges. Since the dynamic structure factor is not simply broken down into a sum or product of more contributions, the Q-dependence is not easy to represent. In order to make the effects more transparent, we consider the maximum possible contribution of a given mode p to the relaxation of the dynamic structure factor. This maximum contribution is reached when the correlator in Eq. (32) has fallen to zero. For simplicity, we retain all the other relaxation modes = 1 for s p. 

From Fig. 35, where the normalized coherent scattering laws S(Q, t)/S(Q,0) are plotted as a function of 2 (Q)t for Zimm as well as for Rouse relaxation, one sees that hydrodynamic interaction results in a much faster decay of the dynamic structure factor. 

The decay of the structural correlations measured by the static structure factor can be studied by dynamic scattering techniques. From the simulations, the decay of structural correlations is determined most directly by calculating the coherent intermediate scattering function, which differs from Eq. [1] by a time shift in one of the particle positions as defined in Eq. [2] ... 

The Fourier transform of this quantity, the dynamic structure factor S(q, ffi), is measured directly by experiment. The structural relaxation time, or a-relaxation time, of a liquid is generally defined as the time required for the intermediate coherent scattering function at the momentum transfer of the amorphous halo to decay to about 30% i.e., S( ah,xa) = 0.3. 

Fig. 4.1 a Typical time evolution of a given correlation function in a glass-forming system for different temperatures (T >T2>...>T ), b Molecular dynamics simulation results [105] for the time decay of different correlation functions in polyisoprene at 363 K normalized dynamic structure factor at the first static structure factor maximum solid thick line)y intermediate incoherent scattering function of the hydrogens solid thin line), dipole-dipole correlation function dashed line) and second order orientational correlation function of three different C-H bonds measurable by NMR dashed-dotted lines)... 

Fig. 4.15 Momentum transfer (Q)-dependence of the characteristic time r(Q) of the a-relaxation obtained from the slow decay of the incoherent intermediate scattering function of the main chain protons in PI (O) (MD-simulations). The solid lines through the points show the Q-dependencies of z(Q) indicated. The estimated error bars are shown for two Q-values. The Q-dependence of the value of the non-Gaussian parameter at r(Q) is also included (filled triangle) as well as the static structure factor S(Q) on the linear scale in arbitrary units. The horizontal shadowed area marks the range of the characteristic times t mr- The values of the structural relaxation time and are indicated by the dashed-dotted and dotted lines, respectively (see the text for the definitions of the timescales). The temperature is 363 K in all cases. (Reprinted with permission from [105]. Copyright 2002 The American Physical Society)...

The elastic contribution is also called elastic incoherent structure factor (EISF). It may be interpreted as the Fourier transformed of the asymptotic distribution of the hopping atom for infinite times. In an analogous way to the relaxation functions (Eq. 4.6 and Eq. 4.7), the complete scattering function is obtained by averaging Eq. 4.22 with the barrier distribution function g E) obtained, e.g. by dielectric spectroscopy (Eq. 4.5)... 

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