CHARLA IFLYSIB VIRTUAL Viernes 15/03 · Wolfgang Paul · «Folding and aggregation of alkane chains: A stochastic approximation Monte Carlo study»

Título: Folding and aggregation of alkane chains: A stochastic approximation Monte Carlo study.

Expositor: Wolfgang Paul – Institut of Physics, Martin-Luther-University Halle-Wittenberg, 06099 Halle, Germany

Fecha: Viernes 15/03/2024 – 10:30 hs

Resumen:

We will first discuss the mathematics behind the stochastic approximation Monte Carlo method which is a version of the Wang-Landau idea formulated in the mathematical community. Interestingly, it can be formulated as the realization of a renormalization group mapping [1]. We will then continue to present an application to the phase behavior of single alkane chains of varying length. We will show that the structure formation upon collapse of short chains can be best described in a language we are more used to applying to protein folding [2]. Only for longer chains does the lamellar crystal appear as the ordered state. For the shorter chains we also investigate the aggregation and ordering of clusters of few chains and extrapolate the behavior to the thermodynamic limit [3]. Where available we compare to experimental data and find very good agreement.

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