COLL 365 |
| J. Garcia de la Torre, H.E. Perez Sanchez, A. Ortega, M.X. Fernandes, M.C. Lopez Martinez, and F.G. Diaz. Departamento de Quimica Fisica, Universidad de Murcia, 30071 Murcia, Spain |
| For rigid macromolecules of arbitrary shape, the time-dependence of transient electro-optical properties depends on the rotational diffusion tensor of the particle. We have developed computational methodologies, based on hydrodynamic theory of dilute particles, that allow the prediction of rotational coefficients and relaxation (re-orientational) times that can be employed to predict electro-optical transients. These methods are implemented in various public-domain programs that consider different formats for the structural data. For flexible macromolecules, we employ Brownian dynamics simulation and Monte Carlo procedures. Steady-state simulations permit the calculation of equilibrium properties in fields of arbitrary strength, and dynamics simulations add more information concerning the dependence of the relaxation rate on field strength and flexibility. Furthermore, these simulations can be used to differentiate possible flexibility mechanisms: for instance, it may be possible to ascertain whether the a flexible rodlike macromolecule behaves as according to either the wormlike model or the broken-rod model. |
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Colloidal and Molecular Electro-Optics
Division of Colloid and Surface Chemistry |