Rotating simulation programs

In order to analyze the rotational mobility of the spin label quantitatively, spectral simulations are required. Simulation programs for CW EPR spectra are available [26, 36-38]. For the case of fast isotropic motion, approximate values of the rotational correlation time can be calculated from the fine height ratios [39]. 

We used a simple simulation program that was developed in our laboratory. The program simulates an FCS experiment, i.e., it emulates the behavior of an ensemble of particles diffusing in a volume irradiated by a laser beam with a defined spatial intensity profile. The particles can be either point-like or finite-sized and they perform both translational and rotational diffusive motion. The probability of displacement in time A/ is drawn from the known probability distribution ... 

Avalosse et al. [91] used the simulation program to further study the co-rotating twin screw system with and without kneading blocks, Fig. 12.29. 

The confonnational mobility of a-cyclodextrin derivative 24 and some related compounds in solvents such as benzene, dichloromethane, and chloroform has been thoroughly investigated by dynamic n.m.r. spectroscopy, and the H-n.m.r. chemical shifts and coupling constants for a- and P-cyclodextiin and their permethyl ethers in neutral aqueous media have been assigned to obtain accurate data, the experimental spectra were analysed with the Raccoon spin simulation program. The structure of the copolymer obtained by treatment of l,4-anhydro-2,3-0-benzylidene-a-D-ribopyranose and l,4-anhydro-2,3-di-0-benzyl-a-D-ribopyranose with SbCls (see Chapter 5) has been determined from its C-n.m.r. spectrum and its optical rotation. ... 

To speed up the process of attainment of the temperature steady value one can use special operations calculation without a kiln rotation, using large time intervals and calculation in two-dimensional R-tp geometry without regard for heat and mass transfer along an axis The program for realization of discussed simulation algorithms enables to calculate temperature in cells, a total number of which can not exceed 130 thousands A circular kiln structure can contain up to three layers. 

The DigiSim program probably represents the current state of the art which is achievable for simulating and analysing cyclic voltammograms. This package can perform cyclic voltanunetry for a wide range of mechanisms at planar, spherical, cylindrical or rotated disc electrodes. It also computes concentration profiles. 

We present a theoretical model, with accompanying computer program, for simulating rotation-vihration absorption spectra of XY3 pyramidal molecules in isolated electronic states. The theoretical approach is based on a recent computational scheme for solving the rotation-vibration Schrodinger equation of such molecules variationally [S. N. Yurchenko, M. Carvajal, P. Jensen,... 

As detailed in Section 2, we have derived and programmed the expression for line strengths of individual rotation-vibration transitions of XY3 molecules the line strengths depend on the vibronic transition moments entering into equation (70). With the theory of Section 2, we can simulate rotation-vibration absorption spectra of XY3 molecules. In computing the transition wavenumbers, line strengths, and intensities we use rovibronic wavefunctions generated as described in Ref. [1]. 

Figure 8.8 Numerical simulation of the stretching of four randomly placed compact matrices of particles into a square channel for the free helix geometry operated using the chaotic mixing program a) end view of the particles at 100 s of rotation, and b) three-dimensional view of the particles after 100 s of rotation...

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