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Molecular Dynamics (MD) simulations are presented for a coarse-grained bead-spring model of ring polymer brushes under compression. Flexible polymer brushes are always disordered during compression, whereas semiflexible brushes tend to be…
Bead spring models for polymers in solution are nonlinear if either the finite extensibility of the polymer, excluded volume effects or hydrodynamic interactions between polymer segments are taken into account. For such models we use a…
Nanoparticles (NPs) demonstrate considerable potential in medical applications, including targeted drug delivery and diagnostic probes. However, their efficacy depends on their ability to navigate through the complex biological environments…
Using a multiscale blood flow solver, the complete diffusion tensor of nanoparticle (NP) in sheared cellular blood flow is calculated over a wide range of shear rate and haematocrit. In the short-time regime, NPs exhibit anomalous…
Polymer translocation through a nanopore in a membrane investigated theoretically. Recent experiments on voltage-driven DNA and RNA translocations through a nanopore indicate that the size and geometry of the pore are important factors in…
In order to describe the dynamics of crowded ions (charged particles), we use an energetic variation approach to derive a modified Poisson-Nernst-Planck (PNP) system which includes an extra dissipation due to the effective velocity…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…
This work presents a novel diffusion based dual-phase molecular communication system where the source leverages multiple cooperating nanomachines to improve the end-to-end reliability of communication. The Neyman-Pearson Likelihood Ratio…
Recent advances in nano-rheology require that new methods and models be developed to describe the equilibrium and non-equilibrium properties of entangled polymeric materials and their interfaces at a molecular level of detail. In this work…
Co-assembly of inorganic nanoparticles (NPs) and nanostructured polymer matrix represents an intricate interplay of enthalpic or entropic forces. Particle size largely affects the phase behavior of the nanocomposite. Theoretical studies…
Transport of rodlike particles in confinement environments of macromolecular networks plays crucial roles in many important biological processes and technological applications. The relevant understanding has been limited to thin rods with…
Here we report on the translocation of folded polymers through nano-pores using molecular dynamic simulations. Two cases are studied; one in which a folded molecule unfolds upon passage and one in which the folding remains intact as the…
Nonergodicity observed in single-particle tracking experiments is usually modeled by transient trapping rather than spatial disorder. We introduce models of a particle diffusing in a medium consisting of regions with random sizes and random…
This paper presents the most complete framework to date for understanding the nonlinear optical trapping of highly absorbing nanoparticles within the dipole regime. Highly absorbing and plasmonic particles garner considerable interest due…
The thermodynamics and dynamics of supercooled liquids correlate with their elasticity. In particular for covalent networks, the jump of specific heat is small and the liquid is {\it strong} near the threshold valence where the network…
For a wide range of modern soft functional materials the selective transport of sub-nanometer-sized molecules (`penetrants') through a stimuli-responsive polymeric membrane is key to the desired function. In this study, we investigate the…
Polymer nanocomposites (PNCs) offer a broad range of thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of PNCs due to their enormous…
Tracer diffusion in crowded environments is central to many biological and soft matter systems, but quantitative frameworks for linking tracer motion to environmental structure remain limited. Here, we study the transport of rigid tracers…
Multi-phase materials, such as composite materials, exhibit multiple competing failure mechanisms during the growth of a macroscopic defect. For the simulation of the overall fracture process in such materials, we develop a two-phase spring…
The transport of polymers with folded configurations across membrane pores is investigated theoretically by analyzing simple discrete stochastic models. The translocation dynamics is viewed as a sequence of two events: motion of the folded…