The emergent fluctuating hydrodynamics of a viscoelastic fluid modeled by the multiparticle collision dynamics (MPC) approach is studied. The fluid is composed of flexible, Gaussian phantom polymers that interact by local momentum-conserving stochastic MPCs. For comparison, the analytical solution of the linearized Navier-Stokes equation is calculated, where viscoelasticity is taken into account by a time-dependent shear relaxation modulus. The fluid properties are characterized by the transverse velocity autocorrelation function in Fourier space as well as in real space. Various polymer lengths are considered-from dumbbells to (near-)continuous polymers. Viscoelasticity affects the fluid properties and leads to strong correlations, which overall decay exponentially in Fourier space. In real space, the center-of-mass velocity autocorrelation function of individual polymers exhibits a long-time tail, independent of the polymer length, which decays as t, similar to a Newtonian fluid, in the asymptotic limit t → ∞. Moreover, for long polymers, an additional power-law decay appears at time scales shorter than the longest polymer relaxation time with the same time dependence, but negative correlations, and the polymer length dependence L. Good agreement is found between the analytical and simulation results.
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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 PDFInt J Mol Sci
November 2024
School of Physics, Hangzhou Normal University, Hangzhou 311121, China.
Enzyme-powered nanomotors have attracted significant attention in materials science and biomedicine for their biocompatibility, versatility, and the use of biofuels in biological environments. Here, we employ a hybrid mesoscale method combining molecular dynamics and multi-particle collision dynamics (MD-MPC) to study the dynamics of nanomotors powered by enzyme reactions. Two cascade enzymes are constructed to be layered on the same surface of a Janus colloid, providing a confined space that greatly enhances reaction efficiency.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Johannes Gutenberg-Universität, Institut für Physik, Mainz, Germany.
J Phys Chem B
December 2024
Department of Chemical and Biomolecular Engineering, University of Houston, Houston, Texas 77204, United States.
We use hybrid molecular dynamics-multiparticle collision dynamics (MD-MPCD) simulations to investigate the influence of chain stiffness on the transport of nanoparticles (NPs) through solutions of semiflexible ring polymers. The NPs exhibit subdiffusive dynamics on short time scales before transitioning to normal diffusion at longer times. The terminal NP diffusivity decreases with increasing ring stiffness, similar to the behavior observed in solutions of semiflexible linear chains.
View Article and Find Full Text PDFSoft Matter
January 2025
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.
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