A single-particle energy-conserving dissipative particle dynamics approach for simulating thermophoresis of nanoparticles in polymer networks.

The transport of nanoparticles in polymer networks has critical implications in biology and medicine, especially through thermophoresis in response to temperature gradients. This study presents a single-particle energy-conserving dissipative particle dynamics (seDPD) method by integrating a single-particle model into the energy-conserving DPD model to simulate the mesoscopic thermophoretic behavior of nanoparticles in polymer matrices. We first validate the newly developed seDPD model through comparisons with analytical solutions for nanoparticle viscosity, thermal diffusivity, and hydrodynamic drag and then demonstrate the effectiveness of the seDPD model in capturing thermophoretic forces induced by temperature gradients.

Modulation of DNA conformation in electrolytic nanodroplets.

The behavior of deoxyribonucleic acid (DNA) molecules in confinement is of profound importance in various bioengineering and medical applications. In the present study, all-atom molecular dynamics simulation is utilized to investigate the transition of the double-strand DNA (dsDNA) conformation in the electrolytic nanodroplet. Three typical conformations, , , , and , are observed for different droplet sizes and ionic concentrations.

A potential barrier in the diffusion of nanoparticles in ordered polymer networks.

Diffusion of nanoparticles (NPs) in a polymer matrix is of significant importance in diverse research fields, such as bio-engineering and nano-technology. Although the prediction of the effective diffusivity has been extensively explored, it remains a great challenge for theoretical investigation. In the present study, the single-particle Dissipative Particle Dynamics (DPD) is employed to study the diffusion of nanoparticles in an unentangled ordered polymer network.

Hydrodynamic modeling of Bicoid morphogen gradient formation in Drosophila embryo.

Bicoid is a maternal polarity determinant that mediates the anterior-posterior (AP) patterning in early Drosophila embryo. During oogenesis, its mRNA deposits at the anterior pole of the embryo and then translates to establish the Bicoid morphogen gradient soon after fertilization. Previous investigations indicated that the patterning is induced by the spatial gradient of Bicoid morphogen concentration, where the cytoplasmic convection plays a crucial role.