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Polymer Thermophoresis by Mesoscale Simulations.
Macromolecules
December 2024
Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria.
We employ mesoscopic simulations to study the thermophoretic motion of polymers in a solvent via multiparticle collision dynamics (MPCD). As the usual solvent-monomer collision rules employed in MPCD involving polymers fail to cause thermophoresis, we extend the technique by introducing explicit solvent-monomer interactions, while the solvent molecules remain ideal with respect to one another. We find that with purely repulsive polymer-solvent interaction, the polymer exhibits thermophilic behavior, whereas to display thermophobic behavior, the polymer-solvent potential requires the presence of attractions between solvent particles and monomers, in accordance with previous experimental findings.
View Article and Find Full Text PDFEffect of simple shear on knotted polymer coils and globules.
J Chem Phys
December 2024
Johannes Gutenberg-Universität, Institut für Physik, Mainz, Germany.
Article Synopsis
- The study examines how Couette flow impacts knotted linear polymer chains through molecular dynamics simulations, focusing on their behavior under shear stress.
- Knotted polymers initially in a coil state tend to have their knots tighten when subjected to high shear rates, while displaying tumbling motion that causes fluctuations in knot sizes.
- Sheared knotted globular structures transform into a complex arrangement resembling a pearl necklace, where new knot types can emerge as the polymer reorganizes.
Strongly coupled plasmon-exciton polaritons for photobleaching suppression.
Nanophotonics
September 2024
Department of Laser Technologies, Center for Physical Sciences and Technology, Vilnius 10257, Lithuania.
Article Synopsis
- This study explores the strong coupling between surface plasmon polaritons and excitons to enhance light-matter interactions in plasmonic-excitonic structures.
- Researchers observed significant changes in fluorescence lifetimes and a reduction in photobleaching effects using a layered structure of silver, gold, and Rhodamine 6G dye, demonstrating a Rabi splitting of around 90 meV.
- The findings highlight the importance of strong coupling in maintaining fluorescence stability and open up possibilities for advanced quantum nanophotonic devices.
Dynamics of polymers in coarse-grained nematic solvents.
Soft Matter
November 2024
School of Physics and Astronomy, The University of Edinburgh, Peter Guthrie Tait Road, Edinburgh EH9 3FD, UK.
Polymers are a primary building block in many biomaterials, often interacting with anisotropic backgrounds. While previous studies have considered polymer dynamics within nematic solvents, rarely are the effects of anisotropic viscosity and polymer elongation differentiated. Here, we study polymers embedded in nematic liquid crystals with isotropic viscosity numerical simulations to explicitly investigate the effect of nematicity on macromolecular conformation and how conformation alone can produce anisotropic dynamics.
View Article and Find Full Text PDFCo-assembly of cellulose nanocrystals and gold nanorods: insights from molecular dynamics modelling.
Soft Matter
November 2024
Department of Materials, The University of Manchester, Manchester, UK.
A coarse-grained molecular dynamics model is developed to explore the co-assembly of cellulose nanocrystals (CNCs) and gold nanorods (AuNRs) under sedimentation conditions with varying volumetric concentration and particle-size ratios. Simulations and statistical analysis reveal a noticable preferential attachment of AuNRs on the surface of CNC clusters as the solid fraction of AuNRs was increased when the volumetric fraction of the AuNRs was low. Density-driven self-assembly under sedimentation forces is primarily driven by the AuNRs.
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