Materials design of highly branched bottlebrush polymers at the intersection of modeling, synthesis, processing, and characterization

T Pan, S Dutta, Y Kamble, BB Patel… - Chemistry of …, 2022 - ACS Publications
Highly branched “bottlebrush” polymers are a class of macromolecules characterized by
side chains that are densely grafted from a backbone that is typically linear. Their unique …

Conformation of a comb-like chain free in solution and confined in a nanochannel: from linear to bottlebrush structure

Z Tang, X Pan, H Zhou, L Li, M Ding - Macromolecules, 2022 - ACS Publications
We study the conformation of a comb-like polymer chain in dilute solution from being in a
free state to being confined in a nanochannel by using Brownian dynamics simulations. In …

3D manipulation and dynamics of soft materials in 3D flows

MQ Tu, HV Nguyen, E Foley, MI Jacobs… - Journal of …, 2023 - pubs.aip.org
Flow-based manipulation of particles is an essential tool for studying soft materials, but prior
work has nearly exclusively relied on using two-dimensional (2D) flows generated in planar …

Conformation of a comb-like chain in solution: effect of backbone rigidity

X Mai, P Hao, D Liu, M Ding - ACS omega, 2023 - ACS Publications
We study the effect of backbone rigidity on the conformation of comb-like chains in dilute
solution by using Brownian dynamics simulations. Our results demonstrate that the …

[HTML][HTML] Dynamics and rheology of ring-linear blend semidilute solutions in extensional flow. Part I: Modeling and molecular simulations

CD Young, Y Zhou, CM Schroeder, CE Sing - Journal of Rheology, 2021 - pubs.aip.org
We use Brownian dynamics (BD) simulations and single molecule experiments to
investigate the influence of topological constraints and hydrodynamic interactions on the …

Conformation of an amphiphilic comb-like copolymer in a selective solvent

P Hao, XH Mai, QY Chen, MM Ding - Chinese Journal of Polymer Science, 2023 - Springer
We study the conformation of an amphiphilic comb-like copolymer in a selective solvent by
using Brownian dynamics simulations. Our results demonstrate that, there is an optimal total …

Effect of hydrodynamic interactions and flow on charge transport in redox-active polymer solutions

DW Walker, CE Sing - The Journal of Physical Chemistry B, 2024 - ACS Publications
Redox-active polymers (RAPs) are a subclass of polyelectrolytes that can store charge and
undergo redox self-exchange reactions. RAPs are of great interest in the field of redox flow …

Brownian dynamics simulations of bottlebrush polymers in dilute solution under simple shear and uniaxial extensional flows

S Dutta, CE Sing - The Journal of Chemical Physics, 2024 - pubs.aip.org
We study the dynamics of bottlebrush polymer molecules in dilute solutions subjected to
shear and uniaxial extensional flows using Brownian dynamics simulations with …

Analysis and estimation of time step sizes and stiffness parameters for efficient simulations of macromolecules with hydrodynamic interactions

SV Krishna, P Kumar, I Saha Dalal - Physics of Fluids, 2024 - pubs.aip.org
Recent studies have shown the importance of using highly resolved models for Brownian
Dynamics (BD) simulations of long macromolecules. For computational efficiency, such …

[PDF][PDF] 星形梳状聚合物在稀溶液中的链构象

刘丹枫, 唐增贤, 丁明明 - 高分子通报, 2024 - gfztb.com
The conformation of star comb-like polymer chains in dilute solutions was investigated using
Brownian dynamics simulations. The results show that when the grafting density of the star …