The impact of bonded interactions on the ground-state geometries of a small flexible polymer

27th IUPAP Conference on Computational Physics

物理学;计算机科学

Koci, Tomas^1 ; Qi, Kai^1 ; Bachmann, Michael^1,2,3

Soft Matter Systems Research Group, Center for Simulational Physics, University of Georgia, Athens

GA

30602, United States^1

Instituto de Física, Universidade Federal de Mato Grosso, Cuiabá (MT)

78060-900, Brazil^2

Departamento de Física, Universidade Federal de Minas Gerais, Belo Horizonte (MG)

31270-901, Brazil^3

关键词: Bonded interactions;    Coarse grained models;    Conformational analysis;    Finitely extensible nonlinear elastic potentials;    Ground state geometry;    Ground-state structures;    Inflection points;    Multicanonical Monte-Carlo simulations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012013/pdf
DOI  :  10.1088/1742-6596/759/1/012013

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Bonded interactions in coarse-grained models of elastic polymers are commonly represented by the finitely extensible nonlinear elastic (FENE) potential. In this study, we perform parallel multicanonical Monte Carlo simulations to examine the impact of an additional Lennard-Jones term in the bonded potential on the geometry of ground-state structures of a short polymer. Employing microcanonical inflection point analysis and conformational analysis, we construct a hyper-phase diagram and identify ground-state structures with two distinct geometries.