90 research outputs found

    Macroscopic Viscosity of Polymer Solutions from the Nanoscale

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    Diffusion and flow in complex liquids

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    Thermal motion of particles and molecules in liquids underlies many chemical and biological processes. Liquids, especially in biology, are complex due to structure at multiple relevant length scales. While diffusion in homogeneous simple liquids is well understood through the Stokes–Einstein relation, this equation fails completely in describing diffusion in complex media. Modeling, understanding, engineering and controlling processes at the nanoscale, most importantly inside living cells, requires a theoretical framework for the description of viscous response to allow predictions of diffusion rates in complex fluids. Here we use a general framework with the viscosity η(k) described by a function of wave vector in reciprocal space. We introduce a formulation that allows one to relate the rotational and translational diffusion coefficients and determine the viscosity η(k) directly from experiments. We apply our theory to provide a database for rotational diffusion coefficients of proteins/protein complexes in the bacterium E. coli. We also provide a database for the diffusion coefficient of proteins sliding along major grooves of DNA in E. coli. These parameters allow predictions of rate constants for association of proteins. In addition to constituting a theoretical framework for description of diffusion of probes and viscosity in complex fluids, the formulation that we propose should decrease substantially the cost of numerical simulations of transport in complex media by replacing the simulation of individual crowding particles with a continuous medium characterized by a wave-length dependent viscosity η(k)

    Hyperthermic effects of dissipative structures of magnetic nanoparticles in large alternating magnetic fields

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    Targeted hyperthermia treatment using magnetic nanoparticles is a promising cancer therapy. However, the mechanisms of heat dissipation in the large alternating magnetic field used during such treatment have not been clarified. In this study, we numerically compared the magnetic loss in rotatable nanoparticles in aqueous media with that of non-rotatable nanoparticles anchored to localised structures. In the former, the relaxation loss in superparamagnetic nanoparticles has a secondary maximum because of slow rotation of the magnetic easy axis of each nanoparticle in the large field in addition to the known primary maximum caused by rapid Néel relaxation. Irradiation of rotatable ferromagnetic nanoparticles with a high-frequency axial field generates structures oriented in a longitudinal or planar direction irrespective of the free energy. Consequently, these dissipative structures significantly affect the conditions for maximum hysteresis loss. These findings shed new light on the design of targeted magnetic hyperthermia treatments

    Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites

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