[Todos] CHARLA IFLYSIB - Viernes 15/03/2024, 10.30hs - "Folding and aggregation of alkane chains: A stochastic approximation Monte Carlo study"

[Charlas IFLYSIB]

*Los esperamos con café 15 minutos antes de la charla en el lobby del
instituto*.

*Charla  IFLYSIB*
*Viernes 15/03/2024, 10:30hs.*
*Lugar: IFLySiB (59 #789 e/10 y 11, La Plata)*

*La charla será presencial pero **también** será transmitida vía Zoom en:*
https://utn.zoom.us/j/89038134365



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


*Expositor: *

*Wolfgang PaulInstitut of Physics, Martin-Luther-University
Halle-Wittenberg, 06099 Halle, Germany*


*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.**References*:
[1] S. V. Zhablotsky, V. A. Ivanov, W. Paul, Phys. Rev. E 93, 063303 (2016).
[2] T. Shakirov, W. Paul, J. Chem. Phys. 150, 084903 (2019)
[3] T. Shakirov, W. Paul, J. Chem. Phys4 158, 094905 (2023)



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