Molecular dynamics simulation, vibrational line

Figure 37 Low-frequency Raman spectrum of vitreous Si02 o, experiment solid line, theory using density of vibrational states from a-quartz A neutron data dotted line, molecular dynamic simulation, (From Ref. 56.)...

Fig. 2 Suggested orientations of the imidazolium ring on the ionic liquid surface. The black line illustrate the surface plane a, b ion recoil spectrometry first classical molecular dynamics simulation d sum frequency generation vibrational spectroscopy ...

Recently it has become possible to establish the link to the microscopic, thermal motion of macromolecules by simulation on supercomputers. By solving the equation of motion (Hamiltonian) for a system of thousands of atoms in a crystal, considering all intermolecular interactions and internal potentials, it was possible to produce a detailed movie of molecular motion in a polyethylene-like crystal. Figure 1.10 shows excerpts of this motion at low and high temperature. The lower 40 atoms of 7 dynamic chains are represented from a crystal that contained a total of 100 chain atoms. The (CH2-) groups are located at the corners of the indicated zig-zag lines at times zero. By comparison of the successive frames, various skeletal vibrations can be... 

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