Xue‐Zheng Cao
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View article: Nanoparticle Loading of Unentangled Polymers Induces Entanglement-Like Relaxation Modes and a Broad Sol-Gel Transition
Nanoparticle Loading of Unentangled Polymers Induces Entanglement-Like Relaxation Modes and a Broad Sol-Gel Transition Open
We combine molecular dynamics simulations, imaging and data analysis, and the Green−Kubo summation formula for the relaxation modulus G(t) to elicit the structure and rheology of unentangled polymer−nanoparticle composites distinguished by…
View article: Rheological Tuning of Entangled Polymer Networks by Transient Cross-links
Rheological Tuning of Entangled Polymer Networks by Transient Cross-links Open
The remarkable functionalities of transiently cross-linked, biopolymer networks are increasingly becoming translated into synthetic materials for biomedical and materials science applications. Various computational and theoretical models, …
View article: Chain stiffness boosts active nanoparticle transport in polymer networks
Chain stiffness boosts active nanoparticle transport in polymer networks Open
Recent advances in technologies such as nanomanufacturing and nanorobotics have opened new pathways for the design of active nanoparticles (NPs) capable of penetrating biolayers for biomedical applications, e.g., for drug delivery. The cou…
View article: Molecular dynamics simulations to explore the structure and rheological properties of normal and hyperconcentrated airway mucus
Molecular dynamics simulations to explore the structure and rheological properties of normal and hyperconcentrated airway mucus Open
We develop the first molecular dynamics model of airway mucus based on the detailed physical properties and chemical structure of the predominant gel‐forming mucin MUC5B. Our airway mucus model leverages the LAMMPS open‐source code [ https…
View article: Mechanical Ductile Detwinning in CH3NH3PbI3 Perovskite
Mechanical Ductile Detwinning in CH3NH3PbI3 Perovskite Open
Twin boundaries (TBs) were identified to show conflicting positive/negative effects on the physical properties of CH3NH3PbI3 perovskite, but their roles on the mechanical properties are pending. Herein, tensile characteristics of a variety…
View article: Strengthening and Weakening by Dislocations in Monolayer MoS2
Strengthening and Weakening by Dislocations in Monolayer MoS2 Open
Dislocations govern the properties of any crystals. Yet, how dislocation of pentagonheptagon (5|7) in grain boundaries (GBs) affects the mechanical properties of two-dimensional MoS2 crystals remains poorly known. Using atomistic simulatio…
View article: Molecular dynamics simulations to explore the structure and rheological properties of normal and hyperconcentrated airway mucus
Molecular dynamics simulations to explore the structure and rheological properties of normal and hyperconcentrated airway mucus Open
We develop the first molecular dynamics model of airway mucus based on the detailed physical properties and chemical structure of the predominant gel-forming mucin MUC5B. Our airway mucus model leverages the LAMMPS open-source code [https:…
View article: Field-triggered vertical positional transition of a microparticle suspended in a nematic liquid crystal cell
Field-triggered vertical positional transition of a microparticle suspended in a nematic liquid crystal cell Open
In this paper, based on the numerical calculation of total energy utilizing the Green's function method, we investigate how a field-triggered vertical positional transition of a microparticle suspended in a nematic liquid crystal cell is i…
View article: A theoretical study of dispersion-to-aggregation of nanoparticles in adsorbing polymers using molecular dynamics simulations
A theoretical study of dispersion-to-aggregation of nanoparticles in adsorbing polymers using molecular dynamics simulations Open
The properties of polymer–nanoparticle (NP) mixtures significantly depend on the dispersion of the NPs.