Introduction

Pestana, Luis Alberto Ruiz; Xia, Wenjie

doi:10.1016/b978-0-12-823021-3.09988-7

Cited by 1 publication

(2 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These reduced units can be converted into physical units that are pertinent to laboratory measurements on real polymer materials. Similar models have been widely employed to study the dynamical, conformational, structural, and mechanical properties of CPs in both melt and solution states 34,41–44 …”

Section: Models and Methodsmentioning

confidence: 99%

“…Similar models have been widely employed to study the dynamical, conformational, structural, and mechanical properties of CPs in both melt and solution states. 34,[41][42][43][44] The force field components of the CG models were defined based on the contributions of the bonded and nonbonded interactions. The bonded beads along the chain is ensured by utilizing the stiff harmonic spring potential, U bond (r) = k b (rr 0 ), 2 where k b = 2500 ε=σ 2 is the spring constant and r 0 = 0.99 σ is the equilibrium bond distance, consistent with the previous branched polymer studies.…”

Section: Model Descriptionmentioning

confidence: 99%

See 1 more Smart Citation

Probing conformational properties of conjugated polymers in dilute solutions under variable solvent quality via coarse‐grained modeling

Li,

Wang,

et al. 2023

Journal of Polymer Science

View full text Add to dashboard Cite

Conjugated polymers (CPs), characterized by rigid conjugation backbones and flexible peripheral side chains, hold significant promise in various organic optoelectronic applications. In this study, we employ coarse‐grained molecular dynamics (CG‐MD) simulations to investigate the intricate interplay of solvent quality, temperature, and chain architecture (e.g., side‐chain length and molecular mass) on the conformational behaviors of CPs in dilute solutions. Our research uncovers distinctive conformational behaviors under varying solvent conditions, highlighting the versatile nature of polymer chains, which can adopt extended configurations in good solvents and transition to aggregated states in poor solvents. Additionally, the mass scaling exponent , a robust structural descriptor, consistently described CPs behavior across diverse architectures and solvent conditions. Furthermore, our study shows that a CP with longer side‐chain exhibits improved solubility, which is further confirmed by experimental observations. Moreover, our analysis of the shape descriptor provided valuable insights into the symmetry and dimensionality of CPs under varying solvent conditions. These findings offer a comprehensive understanding of conformational behaviors of CPs in dilute solution, which are helpful in guiding the conformational design of polymer for specific applications.

show abstract

Section: Models and Methodsmentioning

confidence: 99%