ETH Polymer Physics seminar


2007-07-18
10:15 at HCI J 574

Pathways for linking molecular properties and macroscopic observables

Pieter J. In' t Veld

Sandia National Laboratories, USA

I will present an exposition of my current and previous work as an illustration of how to integrate different length scales. In general I give an overview of different scaling techniques and approaches to connect molecular length scales to continuum models and will illustrate the concepts by examples. The first example describes thermal and mechanical properties of the interlamellar phase of semicrystalline polyethylene. In turn, these properties can be used in two- and three-phase finite element models, thus creating a macroscopic connection to either mechanical deformation or crystallization problems. The second example describes the development and application of a coarse-grained model for colloidal suspensions. I will show the efficacy and versatility of this model by discussing the phase behavior of pure colloidal systems, the response of bulk colloidal suspensions to external shear, and the liquid/vapor phase behavior of these suspensions. The third example introduces a coarse-grained model of collagen, combined with atomistic simulations, to analyze mechanical response as a function of an externally applied deformation. The applied simulation techniques encompass both molecular dynamics and Monte Carlo simulations.


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