Adhesion dynamics of Janus nanocarriers to endothelial cells: A dissipative particle dynamics study.

Janus nanocarriers (NCs) provide promising features in interfacial applications such as targeted drug delivery. Herein, we use dissipative particle dynamics simulations to study the adhesion dynamics of NCs with Janus ligand compositions to the endothelial cell as a function of a series of effects, such as the initial orientation, ligand density, shape, and size of Janus NCs. The Janus NCs, with its long axis parallel to the endothelial glycocalyx (EG) layer, has the best penetration depth due to its lower potential energy and the lowest shell entropy loss.

Adhesion dynamics of functionalized nanocarriers to endothelial cells: a dissipative particle dynamics study.

Targeted drug delivery to endothelial cells utilizing functionalized nanocarriers (NCs) is an essential procedure in therapeutic and diagnosis therapies. Using dissipative particle dynamics simulation, NCs have been designed and combined with an endothelial environment, such as the endothelial glycocalyx (EG) layer, receptors, water, and cell wall. Furthermore, the energy landscapes of the functionalized NC with the endothelial cell have been analyzed as a function of properties such as the shape, size, initial orientation, and ligand density of NCs.

Slip and momentum transfer mechanisms mediated by Janus rods at polymer interfaces.

As an incipient but preeminent technology for multiphase nanomaterials/fluids, exact compatibilizing mechanisms of Janus particles in polymer blends and the consequent morphology remain unknown. The contributions of Janus nanorods to slip suppression and momentum transfer across the interface have been explored through dissipative particle dynamics simulations under shear flow at unentangled polymer-polymer interfaces. Rods have been then grafted with flexible polymer chains to unveil interfacial structure-property relationships at a molecular level when compared with flexible diblock copolymer surfactants.

Dynamic Interfacial Trapping of Janus Nanorod Aggregates.

Taking advantage of both shape and chemical anisotropy on the same nanoparticle offers rich self-assembly possibilities for nanotechnology. Through dissipative particle dynamics calculations, in the present work, the directed assembly of Janus nanorod aggregates and their capability to assemble into metastable novel structures at an interfacial level have been assessed. Symmetric Janus rods become kinetically trapped and exhibit either parallel or antiparallel alignment with respect to their long axis (different compositions).

Biomimetic Reversible Heat-Stiffening Polymer Nanocomposites.

Inspired by the ability of the sea cucumber to (reversibly) increase the stiffness of its dermis upon exposure to a stimulus, we herein report a stimuli-responsive nanocomposite that can reversibly increase its stiffness upon exposure to warm water. Nanocomposites composed of cellulose nanocrystals (CNCs) that are grafted with a lower critical solution temperature (LCST) polymer embedded within a poly(vinyl acetate) (PVAc) matrix show a dramatic increase in modulus, for example, from 1 to 350 MPa upon exposure to warm water, the hypothesis being that grafting the polymers from the CNCs disrupts the interactions between the nanofibers and minimizes the mechanical reinforcement of the film. However, exposure to water above the LCST leads to the collapse of the polymer chains and subsequent stiffening of the nanocomposite as a result of the enhanced CNC interactions.

Polymer-mediated nanorod self-assembly predicted by dissipative particle dynamics simulations.

Self-assembly of nanoparticles in polymer matrices is an interesting and growing subject in the field of nanoscience and technology. We report herein on modelling studies of the self-assembly and phase behavior of nanorods in a homopolymer matrix, with the specific goal of evaluating the role of deterministic entropic and enthalpic factors that control the aggregation/dispersion in such systems. Grafting polymer brushes from the nanorods is one approach to control/impact their self-assembly capabilities within a polymer matrix.

Generalized mapping of multi-body dissipative particle dynamics onto fluid compressibility and the Flory-Huggins theory.

In this work, a generalized relation between the fluid compressibility, the Flory-Huggins interaction parameter (χ), and the simulation parameters in multi-body dissipative particle dynamics (MDPD) is established. This required revisiting the MDPD equation of state previously reported in the literature and developing general relationships between the parameters used in the MDPD model. We derive a relationship to the Flory-Huggins χ parameter for incompressible fluids similar to the work previously done in dissipative particle dynamics by Groot and Warren.

The Lowe-Andersen thermostat as an alternative to the dissipative particle dynamics in the mesoscopic simulation of entangled polymers.

Dissipative Particle Dynamics (DPD) has shown a great potential in studying the dynamics and rheological properties of soft matter; however, it is associated with deficiencies in describing the characteristics of entangled polymer melts. DPD deficiencies are usually correlated to the time integrating method and the unphysical bond crossings due to utilization of soft potentials. One shortcoming of DPD thermostat is the inability to produce real values of Schmidt number for fluids.