no code implementations • 25 Nov 2022 • Atreyee Banerjee, Hsiao-Ping Hsu, Kurt Kremer, Oleksandra Kukharenko
Understanding the nature of glass transition, as well as precise estimation of the glass transition temperature for polymeric materials, remain open questions in both experimental and theoretical polymer sciences.
no code implementations • 4 Feb 2021 • Joseph F. Rudzinski, Sebastian Kloth, Svenja Wörner, Tamisra Pal, Kurt Kremer, Tristan Bereau, Michael Vogel
We systematically compare five CG models: a model largely parametrized from experimental thermodynamic observables; a refinement of this model to increase its structural accuracy; and three models that reproduce a given set of structural distribution functions by construction, with varying intramolecular parametrizations and reference temperatures.
Soft Condensed Matter
no code implementations • 25 Jan 2021 • Yani Zhao, Kurt Kremer
Responsiveness of polypeptides and polymers in aqueous solution plays an important role in biomedical applications and in designing advanced functional materials.
Soft Condensed Matter