ArticlePolymers2022
Temperature-Dependent Conformation Behavior of Isolated Poly(3-hexylthiopene) Chains.
Article in Polymers, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Temperature-Dependent Spinterface-Induced Cross-Zero-Field Magnetoresistance Shift in Organic Spin Valve for Spin Logic.Small (Weinheim an der Bergstrasse, Germany) · 2026Article
- Postannealing-Driven Optimization of Humidity Response in Densely and Loosely Grafted Polymer Films.Gels (Basel, Switzerland) · 2026Article
- Article
- Investigating the role of temperature and moisture on the degradation of 3D-printed polymethyl methacrylate dental materials through molecular dynamics simulations.Scientific reports · 2024Article
- Approaches and Perspective of Coarse-Grained Modeling and Simulation for Polymer-Nanoparticle Hybrid Systems.ACS omega · 2022Review
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Authors and funding
2 authors.
Funding
Abstract
We use atomistic as well as coarse-grained molecular dynamics simulations to study the conformation of a single poly(3-hexylthiopene) chain as a function of temperature. We find that mainly bundle and toroid structures appear with bundles becoming more abundant for decreasing temperatures. We compare an atomistic and a Martini-based coarse-grained model which we find in very good agreement. We further illustrate how the temperature dependence of P3HT can be connected to that of simple Lennard-Jones model polymers in a vacuum. Upon adding solvent (THF) we observe the occurrence of a prominent swelling of the molecular size at a temperature of about 220 K. This swelling is in close agreement with the interpretation of recent spectroscopic experiments which allows us to explain the experimental observations by an increased frequency of bundle structures.
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