Regensburg 2022 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 44: Poster Session: Statistical Physics and Critical Phenomena

DY 44.12: Poster

Donnerstag, 8. September 2022, 15:00–18:00, P2

Microcanonical analysis of model polymers interacting via many-body dispersion — •Benedikt Ames, Mario Galante, Matteo Gori, and Alexandre Tkatchenko — Department of Physics and Materials Science, Université du Luxembourg

Non-covalent interactions play a crucial role in the energetics and structure formation of many systems of interest for physics, chemistry and biology.

Among computational methods which include van der Waals (vdW) interactions, the many-body dispersion framework (MBD) attains an excellent accuracy by accounting for all orders of the coupling. Its application has shown the importance of going beyond the pairwise (PW) approximation, for example to obtain the correct energy ordering of molecular crystals and for the adhesion of 2D structures. Nevertheless, the phenomena of MBD-driven dynamics remain largely unexplored.

Here, as a means to probe these dynamics, we study the phase transitions of a simplified model polymer via microcanonical inflection point analysis [1], a recent generalization of the notion of phase transitions from the thermodynamic limit to finite-size systems. By contrasting simulations using MBD and PW methods, we explore whether the different characteristics of each vdW model manifest themselves in distinct properties of the polymer's clustering transition.

[1] Koci, Qi and Bachmann, J. Phys.: Conf. Ser. 759, 012013 (2016).