KDE-Based Coarse-graining of Semicrystalline Systems with Correlated Three-body Intramolecular Interaction

We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained structural distribution functions are computed using kernel density...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	arXiv.org 2023-11
Hauptverfasser:	Ye, Jianlan, Agrawal, Vipin, Liu, Minghao, Hu, Jing, Oswald, Jay
Format:	Artikel
Sprache:	eng
Schlagworte:	Bandwidths Controllability Cost analysis Crystallization Density Distribution functions Granulation Interpolation Iterative methods Kernels Mathematical models Parameters
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!