Simulations of morphology control of self‐assembled amphiphilic surfactants

Q Zhu, DR Tree - Journal of Polymer Science, 2023 - Wiley Online Library
One of the grand challenges of amphiphilic self‐assembly is the design of ordered structures
whose morphology or shape can be explicitly and dynamically controlled by adjusting the …

[HTML][HTML] Computing the non-Markovian coarse-grained interactions derived from the Mori–Zwanzig formalism in molecular systems: Application to polymer melts

Z Li, HS Lee, E Darve, GE Karniadakis - The Journal of chemical …, 2017 - pubs.aip.org
Memory effects are often introduced during coarse-graining of a complex dynamical system.
In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system …

Playing construction with the monomer toy box for the synthesis of multi‐stimuli responsive copolymers by reversible deactivation radical polymerization protocols

F D'Acunzo, G Masci - Journal of Polymer Science, 2021 - Wiley Online Library
In this review article, we survey the 2016–June 2021 scientific literature on the synthesis of
multi‐stimuli responsive (MSR) polymers, the main focus being on reversible deactivation …

Switch it inside-out:“schizophrenic” behavior of all thermoresponsive UCST–LCST diblock copolymers

CM Papadakis, P Müller-Buschbaum, A Laschewsky - Langmuir, 2019 - ACS Publications
This feature article reviews our recent advancements on the synthesis, phase behavior, and
micellar structures of diblock copolymers consisting of oppositely thermoresponsive blocks …

A dissipative particle dynamics method for arbitrarily complex geometries

Z Li, X Bian, YH Tang, GE Karniadakis - Journal of Computational Physics, 2018 - Elsevier
Dissipative particle dynamics (DPD) is an effective Lagrangian method for modeling
complex fluids in the mesoscale regime but so far it has been limited to relatively simple …

GPU-accelerated red blood cells simulations with transport dissipative particle dynamics

AL Blumers, YH Tang, Z Li, X Li… - Computer physics …, 2017 - Elsevier
Mesoscopic numerical simulations provide a unique approach for the quantification of the
chemical influences on red blood cell functionalities. The transport Dissipative Particle …

Implicit-solvent coarse-grained modeling for polymer solutions via Mori-Zwanzig formalism

S Wang, Z Li, W Pan - Soft matter, 2019 - pubs.rsc.org
We present a bottom-up coarse-graining (CG) method to establish implicit-solvent CG
modeling for polymers in solution, which conserves the dynamic properties of the reference …

Molecular design of switchable nanochannels modified by zwitterion polymer chains with dissipative particle dynamics simulation

B Zhu, Z He, G Jiang, F Ning - Polymer, 2024 - Elsevier
Conventional artificial nanochannels have obvious shortcomings in permeability regulation
and environmental friendliness, which challenge their practical applications. Polymer …

Simulation study on the effects of the self-assembly of nanoparticles on thermal conductivity of nanofluids

S Tanaka, N Arai, Y Kobayashi - Chemical Physics Letters, 2021 - Elsevier
The mechanisms underlying the thermal conductivity behavior of nanofluids have not been
completely clarified thus far. This is due to the various competing factors and the lack of a …

Double-spring model for nanoparticle diffusion in a polymer network

Y Lu, XY Liu, GH Hu - Macromolecules, 2022 - ACS Publications
The transport of nanoparticles (NPs) in polymer networks, as a typical simplified model
describing various structures in living systems, is profoundly important in biomedical …