Simulations of morphology control of self‐assembled amphiphilic surfactants
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 …
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
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 …
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 …
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 …
micellar structures of diblock copolymers consisting of oppositely thermoresponsive blocks …
A dissipative particle dynamics method for arbitrarily complex geometries
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 …
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
Mesoscopic numerical simulations provide a unique approach for the quantification of the
chemical influences on red blood cell functionalities. The transport Dissipative Particle …
chemical influences on red blood cell functionalities. The transport Dissipative Particle …
Implicit-solvent coarse-grained modeling for polymer solutions via Mori-Zwanzig formalism
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 …
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 …
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 …
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 …
describing various structures in living systems, is profoundly important in biomedical …