%0 Book Section %1 statphys23_0678 %A Guenza, M.G. %B Abstract Book of the XXIII IUPAP International Conference on Statistical Physics %C Genova, Italy %D 2007 %E Pietronero, Luciano %E Loreto, Vittorio %E Zapperi, Stefano %K analytical approach coarse-graining dynamic dynamics heterogeneous modeling multiscale ornstein-zernike polymer procedure statphys23 structure topic-7 %T First-principle approach to coarse-grain polymer melts into liquids of interacting soft-colloidal particles, and its application to dynamics and to multiscale modeling %U http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=678 %X We propose a theoretical approach to coarse-grain macromolecular liquids at the center-of-mass level. From the Ornstein-Zernike equation we derive an analytical solution of the coarse-grained total correlation function for liquids of macromolecules represented as soft interacting colloidal particles.($1$) By adopting a hypernetted-chain closure approximation we derive the effective potential between two coarse-grained polymers, which is input to mesoscale simulations of the coarse-grained homopolymer liquid. The analytical solution shows a remarkable agreement with united atom simulations and with mesoscale simulations of the coarse-grained liquid. The approach is further extended to include liquids of diblock-copolymers, and polymer mixtures, in the range from athermal regime to the phase transition.($2$) The potential of mean force derived from the coarse-grained total correlation function, is input to our Langevin equation for cooperative dynamics.($3$) This mean-field theory describes the effect of intermolecular potential in the diffusion of a group of interacting polymer molecules in the liquid. Intermolecular interactions modify the dynamics of polymers, generating a sub-diffusive dynamics of the polymer center-of-mass for lengthscales smaller than the range of the intermolecular potential. Theoretical predictions are in quantitative agreement with simulations and scattering experiments. As a final application of our coarse-graining approach we present a simple procedure for multiscale modeling. ($4$) 1) G. Yatsenko, E. J. Sambriski, M. A. Nemirovskaya, M. G. Guenza Phys. Rev. Lett. $93$, $257803$ ($2004$). 2) G. Yatsenko, E. J. Sambriski, M. G. Guenza J. Chem. Phys. $122$, $054907$ ($2005$). 3) M. G. Guenza Phys. Rev. Lett. $88$, $0259901$ ($2002$). 4) I. Lyubimov, P. Debnath, M. G. Guenza (in preparation).

@incollection{statphys23_0678, abstract = {We propose a theoretical approach to coarse-grain macromolecular liquids at the center-of-mass level. From the Ornstein-Zernike equation we derive an analytical solution of the coarse-grained total correlation function for liquids of macromolecules represented as soft interacting colloidal particles.($1$) By adopting a hypernetted-chain closure approximation we derive the effective potential between two coarse-grained polymers, which is input to mesoscale simulations of the coarse-grained homopolymer liquid. The analytical solution shows a remarkable agreement with united atom simulations and with mesoscale simulations of the coarse-grained liquid. The approach is further extended to include liquids of diblock-copolymers, and polymer mixtures, in the range from athermal regime to the phase transition.($2$) The potential of mean force derived from the coarse-grained total correlation function, is input to our Langevin equation for cooperative dynamics.($3$) This mean-field theory describes the effect of intermolecular potential in the diffusion of a group of interacting polymer molecules in the liquid. Intermolecular interactions modify the dynamics of polymers, generating a sub-diffusive dynamics of the polymer center-of-mass for lengthscales smaller than the range of the intermolecular potential. Theoretical predictions are in quantitative agreement with simulations and scattering experiments. As a final application of our coarse-graining approach we present a simple procedure for multiscale modeling. ($4$) 1) G. Yatsenko, E. J. Sambriski, M. A. Nemirovskaya, M. G. Guenza {\it Phys. Rev. Lett.} $93$, $257803$ ($2004$). 2) G. Yatsenko, E. J. Sambriski, M. G. Guenza {\it J. Chem. Phys.} $122$, $054907$ ($2005$). 3) M. G. Guenza {\it Phys. Rev. Lett.} $88$, $0259901$ ($2002$). 4) I. Lyubimov, P. Debnath, M. G. Guenza (in preparation).}, added-at = {2007-06-20T10:16:09.000+0200}, address = {Genova, Italy}, author = {Guenza, M.G.}, biburl = {https://www.bibsonomy.org/bibtex/2c5a0e62c1232db29b47d7edc08a82f0f/statphys23}, booktitle = {Abstract Book of the XXIII IUPAP International Conference on Statistical Physics}, editor = {Pietronero, Luciano and Loreto, Vittorio and Zapperi, Stefano}, interhash = {aaed9aaef1ca484cbc61a15509618df0}, intrahash = {c5a0e62c1232db29b47d7edc08a82f0f}, keywords = {analytical approach coarse-graining dynamic dynamics heterogeneous modeling multiscale ornstein-zernike polymer procedure statphys23 structure topic-7}, month = {9-13 July}, timestamp = {2007-06-20T10:16:26.000+0200}, title = {First-principle approach to coarse-grain polymer melts into liquids of interacting soft-colloidal particles, and its application to dynamics and to multiscale modeling}, url = {http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=678}, year = 2007 }