Chemically specific coarse‐graining of polymers: Methods and prospects
Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …
matter systems due to the span of spatiotemporal scales that typify their physics and …
Modeling of entangled polymer diffusion in melts and nanocomposites: A review
This review concerns modeling studies of the fundamental problem of entangled
(reptational) homopolymer diffusion in melts and nanocomposite materials in comparison to …
(reptational) homopolymer diffusion in melts and nanocomposite materials in comparison to …
Kremer–Grest models for commodity polymer melts: Linking theory, experiment, and simulation at the Kuhn scale
The Kremer–Grest (KG) polymer model is a standard model for studying generic polymer
properties in molecular dynamics simulations. It owes its popularity to its simplicity and …
properties in molecular dynamics simulations. It owes its popularity to its simplicity and …
Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations
A hierarchical (triple scale) simulation methodology is presented for the prediction of the
dynamical and rheological properties of high molecular-weight entangled polymer melts …
dynamical and rheological properties of high molecular-weight entangled polymer melts …
Learning force field parameters from differentiable particle-field molecular dynamics
We develop∂-HylleraasMD (∂-HyMD), a fully end-to-end differentiable molecular dynamics
software based on the Hamiltonian hybrid particle-field formalism, and use it to establish a …
software based on the Hamiltonian hybrid particle-field formalism, and use it to establish a …
A slip-spring framework to study relaxation dynamics of entangled wormlike micelles with kinetic Monte Carlo algorithm
Abstract Hypothesis Wormlike micelles (WLMs) formed due to the self-assembly of
amphiphiles in aqueous solution have similar viscoelastic properties as polymers. Owing to …
amphiphiles in aqueous solution have similar viscoelastic properties as polymers. Owing to …
Combination of hybrid particle-field molecular dynamics and slip-springs for the efficient simulation of coarse-grained polymer models: Static and dynamic properties …
A quantitative prediction of polymer-entangled dynamics based on molecular simulation is a
grand challenge in contemporary computational material science. The drastic increase of …
grand challenge in contemporary computational material science. The drastic increase of …
Slip-spring model for the linear and nonlinear viscoelastic properties of molten polyethylene derived from atomistic simulations
Atomistic simulations have been very useful for predicting the viscoelastic properties of
polymers but face great difficulties in accessing the dynamics of dense, well entangled long …
polymers but face great difficulties in accessing the dynamics of dense, well entangled long …
Dynamics of Long Entangled Polyisoprene Melts via Multiscale Modeling
A recently proposed hierarchical triple-scale simulation methodology (Behbahani et al.,
Macromolecules, 2021, 54, 2740–2762) is applied to cis-1, 4 polyisoprene melts of a broad …
Macromolecules, 2021, 54, 2740–2762) is applied to cis-1, 4 polyisoprene melts of a broad …
Stimuli-responsive viscosity modifiers
Stimuli responsive viscosity modifiers entail an important class of materials which allow for
smart material formation utilizing various stimuli for switching such as pH, temperature, light …
smart material formation utilizing various stimuli for switching such as pH, temperature, light …