%0 Book Section %1 statphys23_0315 %A Stefanis, E. De %A Buzano, C. %A Pretti, M. %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 homopolymer hydration montecarlo statphys23 topic-7 %T Lattice model for homopolymers hydration in explicit solvent %U http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=315 %X We investigate on the behaviour of a hydrophobic homopolymer in aqueous solution by a simplified 2-dimensional model, defined on a triangular lattice. The solvent model is of the Mercedes Benz type, and has been previously shown to account for most thermodynamic anomalies of pure water 1 and of hydrophobic solvation for monomeric solutes 2. The polymer is modelled as a noninteracting self-avoiding walk on the same lattice. We perform equilibrium Monte Carlo simulations and work out a generalised first order approximation, comparing the two approaches. The model predicts low-temperature-induced swelling 3, i.e., an expansion of the collapsed polymer globule, upon decreasing temperature. Such an effect has been observed experimentally in thermoreversible homopolymers (such as PNIPAM), and displays some analogies to the cold unfolding of globular proteins. We focus our attention on phenomena occurring at the water-polymer interface, pointing out the relationship with the solvent anomalous properties. 1) C. Buzano, E. De Stefanis, A. Pelizzola, and M. Pretti, Phys. Rev. E 69, 061502 (2004)\\ 2) C. Buzano, E. De Stefanis, and M. Pretti, Phys. Rev. E 71, 051502 (2005)\\ 3) C. Buzano, E. De Stefanis, and M. Pretti, J. Chem. Phys. 126, 074904 (2007)

@incollection{statphys23_0315, abstract = {We investigate on the behaviour of a hydrophobic homopolymer in aqueous solution by a simplified 2-dimensional model, defined on a triangular lattice. The solvent model is of the Mercedes Benz type, and has been previously shown to account for most thermodynamic anomalies of pure water [1] and of hydrophobic solvation for monomeric solutes [2]. The polymer is modelled as a noninteracting self-avoiding walk on the same lattice. We perform equilibrium Monte Carlo simulations and work out a generalised first order approximation, comparing the two approaches. The model predicts low-temperature-induced swelling [3], i.e., an expansion of the collapsed polymer globule, upon decreasing temperature. Such an effect has been observed experimentally in thermoreversible homopolymers (such as PNIPAM), and displays some analogies to the cold unfolding of globular proteins. We focus our attention on phenomena occurring at the water-polymer interface, pointing out the relationship with the solvent anomalous properties. 1) C. Buzano, E. De Stefanis, A. Pelizzola, and M. Pretti, Phys. Rev. E 69, 061502 (2004)\\ 2) C. Buzano, E. De Stefanis, and M. Pretti, Phys. Rev. E 71, 051502 (2005)\\ 3) C. Buzano, E. De Stefanis, and M. Pretti, J. Chem. Phys. 126, 074904 (2007)}, added-at = {2007-06-20T10:16:09.000+0200}, address = {Genova, Italy}, author = {Stefanis, E. De and Buzano, C. and Pretti, M.}, biburl = {https://www.bibsonomy.org/bibtex/2fb40abb7cd769b1c539caee7a451d2e3/statphys23}, booktitle = {Abstract Book of the XXIII IUPAP International Conference on Statistical Physics}, editor = {Pietronero, Luciano and Loreto, Vittorio and Zapperi, Stefano}, interhash = {b5fb80a1785418611ea9311ed0d9ab8f}, intrahash = {fb40abb7cd769b1c539caee7a451d2e3}, keywords = {homopolymer hydration montecarlo statphys23 topic-7}, month = {9-13 July}, timestamp = {2007-06-20T10:16:17.000+0200}, title = {Lattice model for homopolymers hydration in explicit solvent}, url = {http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=315}, year = 2007 }