Computer simulations of polymer dynamics in the solid state
TL;DRAbstract
Details at the atomic or molecular level are important for a more thorough understanding of polymer processes. A better knowledge of both structure and dynamics is needed. A method which is particularly suited for this task is the molecular dynamics method (MD). The method is well known, but its application to the solid state of polymers has not been extensive. Indeed, polymer applications present some unique difficulties to be discussed in the next section. In our detailed computer simulations of the dynamics of solid polymers, we have focused on the following three topics: (a) simulations of condis crystals and meso-phase transitions, (b) melting and crystallization of polymers, and (c) calculation of vibrational spectra and heat capacities of solids. 13 refs., 1 fig.
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Details at the atomic or molecular level are important for a more thorough understanding of polymer processes. A better knowledge of both structure and dynamics is needed. A method which is particularly suited for this task is the molecular dynamics method (MD). The method is well known, but its application to the solid state of polymers has not been extensive. Indeed, polymer applications present some unique difficulties to be discussed in the next section. In our detailed computer simulations of the dynamics of solid polymers, we have focused on the following three topics: (a) simulations of condis crystals and meso-phase transitions, (b) melting and crystallization of polymers, and (c) calculation of vibrational spectra and heat capacities of solids. 13 refs., 1 fig.
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