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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2025-08-20 23:00 |
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Conference: Bucharest University Faculty of Physics 2025 Meeting
Section: Polymer Physics
Title:
Modeling Polymer Materials for Energy Storage and Electronic Systems
Authors:
Catalin BERLIC (1), Valentin BARNA (1), Fabiola CHIRIACESCU (2), Bogdan CHIRIACESCU (2), Cristina MIRON (1)
Affiliation:
1) University of Bucharest, Faculty of Physics, 405 Atomistilor Street, 077125, Magurele, Romania
2) „Nicolae Iorga” High School, Nehoiu, Jud. Buzau
E-mail
b.chiriacescu@gmail.com
Keywords:
polymer, energy storage, electronic systems, computational modeling, Monte Carlo simulation, Metropolis algorithm
Abstract:
Polymer-based materials are essential to the development of advanced energy storage devices and flexible electronics, yet their complex molecular architecture poses challenges for experimental characterization. Computational modeling offers a means to explore structure–property relationships across multiple scales, enabling targeted design of polymers with tailored ionic conductivity, dielectric performance, and charge transport characteristics. In this paper, we use a Monte Carlo–driven multiscale framework for designing and evaluating polymer materials in energy storage and electronic systems. At the molecular scale, we employ Metropolis Monte Carlo sampling in a grand-canonical ensemble to explore polymer conformations, quantify ion–polymer coordination statistics, and estimate local dielectric environments in solid and gel electrolytes. We further apply biased Monte Carlo moves—analogous to umbrella sampling— in order to compute free-energy barriers for ion hopping and polymer segment rearrangements that govern conductivity and mechanical resilience. The employed Monte Carlo framework offers an efficient path to accelerate the design of next-generation polymer materials for energy storage and electronic applications.
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