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We consider linear and branched polymers driven through narrow and patterned channels by imposing a Poiseuille flow on the ambient solvent. We establish, by means of scaling arguments, that the translocation probability of dendrimers through the pore is independent of the number of monomers and that it takes place above a viscosity-dependent critical external current. When the channel walls are smooth, the translocation times of linear and branched polymers with the same monomer number are very similar. However, for walls that are decorated with attractive patches, dramatic differences show up: whereas a dendrimer successively docks at the patches and “walks” from one to the next, being carried away by the solvent flow, linear chains spread themselves along the channel wall without achieving translocation within simulation times. Our findings are relevant for, e.g., drug delivery through dendritic carrier molecules in capillary arterioles. [ABSTRACT FROM AUTHOR]

We study the coil and globule states of a single polymer chain in solution by performing molecular dynamics simulations with a united atom model. Specifically, we characterize the structural properties of atactic polystyrene chains with N = 20-150 monomers in tetrahydrofuran-water mixtures at varying mixing ratios. We find that the hydrophobic polymers form rather open coils when the mole fraction of water, XW, is roughly below 0.25, whereas the chains collapse into globules when XW ≳ 0.75. We confirm the theoretically expected scaling laws for the radius of gyration, Rg, in these regimes, i.e., Rg N3/5 and Rg ∝ N1/3 for good and poor solvent conditions, respectively. For poor solvent conditions with XW = 0.75, we find a sizable fraction of residual tetrahydrofuran trapped inside the collapsed polymer chains with an excess amount located at the globule surface, acting as a protective layer between the hydrophobic polystyrene and the surrounding water-rich mixture. These findings have important implications for nanoparticle fabrication techniques where solvent exchange is exploited to drive polymer aggregation, since residual solvent can significantly influence the physical properties of the precipitated nanoparticles [ABSTRACT FROM AUTHOR]

Background Flow control during endovascular stroke treatment with stent-retrievers is crucial for successful revascularization. The standard technique recommended by stent-retriever manufacturers implies obstruction of the respective access catheter by the microcatheter, through which the stent-retriever is delivered. This, in turn, results in reduced aspiration during thrombectomy. In order to maximize aspiration, we fully retract the microcatheter out of the access catheter before thrombectomy--an approach we term the 'bare wire thrombectomy' (BWT) technique. We verified the improved throughput with systematic in vitro studies and assessed the clinical effectiveness and safety of this method. Methods We compared aspiration flow of water through various access catheters (5-8 F) with a Rebar microcatheter (0.18 inch and 0.27 inch) and a Trevo stent-retriever using the standard technique and the BWT technique in vitro. We also retrospectively analyzed 302 retrieval maneuvers in 117 patients who received endovascular treatment with a stent-retriever between February 2010 and April 2015. Results In the in vitro experiment, removal of the microcatheter in all tested settings resulted in significantly increased aspiration flow through the access catheter (p<0.001). This effect was particularly pronounced in access catheters with a diameter of ≤7 F. In the clinical study, the revascularization rate (Thrombolysis In Cerebral Infarction ≥2b) was 91%. There were no complications associated with the BWT technique in 302 retrieval maneuvers. Conclusions The BWT technique results in improved aspiration flow rates compared with the standard deployment technique. Our clinical data show that the BWT technique is effective and safe. [ABSTRACT FROM AUTHOR]

In this contribution, we use dissipativeparticle dynamics simulations to investigate the orientations of lamella-formingcopolymers with two blocks of equal molecular weight confined in thinfilms. We employ neutral and symmetric interactions between the copolymerblocks and the walls, a situation for which contradicting observationshave been made in experiments and previous theoretical studies. Ourmodel takes into account a realistic degree of conformational asymmetrybetween the blocks, which stems from unequal Kuhn lengths of the constituentmonomers. We perform a thorough scaling analysis to exclude finitesize effects, and find, in agreement with experiments, a remarkablecascade of morphological transitions from parallel to perpendicularorientations when the film height is varied. We demonstrate that theemergence of a stable parallel configuration stems from entropic effectsdue to the conformational asymmetry and the confinement of the system. [ABSTRACT FROM AUTHOR]

We study the self-assembly of cylinder-formingdiblock copolymersconfined in ultrathin films by means of dissipative particle dynamicssimulations paired with an elaborate polymer model that mimics theexperimental reference system (PS–PHMA) as faithfully as computationallyfeasible. In particular, the effects of the polymer composition, filmthickness, and surface interactions are investigated systematically,where we achieve quantitative agreement with experiments. We observethat the cylindrical domains change their orientation from perpendicularto parallel with respect to the substrate twice as the film thicknessis increased. Furthermore, the onset thickness and the sharpness ofthis transition strongly depend on the microscopic details of thecopolymers and their interaction with the substrate. [ABSTRACT FROM AUTHOR]

Material properties of phase-separated biomolecular condensates, enriched with disordered proteins, dictate many cellular functions. Contrary to the progress made in understanding the sequence-dependent phase separation of proteins, little is known about the sequence determinants of condensate material properties. Using the hydropathy scale and Martini models, we computationally decipher these relationships for charge-rich disordered protein condensates. Our computations yield dynamical, rheological, and interfacial properties of condensates that are quantitatively comparable with experimentally characterized condensates. Interestingly, we find that the material properties of model and natural proteins respond similarly to charge segregation, despite different sequence compositions. Molecular interactions within the condensates closely resemble those within the single-chain ensembles. Consequently, the material properties strongly correlate with molecular contact dynamics and single-chain structural properties. We demonstrate the potential to harness the sequence characteristics of disordered proteins for predicting and engineering the material properties of functional condensates, with insights from the dilute phase properties., (© 2024. The Author(s).)

The self-assembly of amphiphilic Janus colloids in microfluidic channels is studied using hybrid molecular dynamics simulations with fully resolved hydrodynamic interactions incorporated through the multi-particle collision dynamics algorithm. The simulations are conducted at a density and temperature where the Janus particles spontaneously self-assemble into spherical micelles to minimize the interface between the solvophobic caps and the surrounding solvent. In confined systems, this contact area can also be reduced by aggregation at the channel walls. Indeed, a sizable fraction of free particles and small clusters with three and four members are found at the walls when the microfluidic channel is made up of a comparably solvophobic material as the Janus colloids. When the applied Poiseuille flow is sufficiently strong, the colloidal micelles break up into smaller fragments and isolated particles. However, at intermediate flow rates the shear-induced dissociation and reorganization of aggregates lead to a net growth of the micelles with a sizable amount of particles in icosahedral clusters with 13 particles. Furthermore, the parabolic velocity profile of the flow causes a highly non-uniform cluster size distribution between the channel walls, where the aggregation number decreases close to the walls.

We investigate the self-assembly of colloidal Janus particles under shear flow by employing hybrid molecular dynamics simulations that explicitly take into account hydrodynamic interactions. Under quiescent conditions, the amphiphilic colloids form spherical micellar aggregates of different sizes, where the solvophobic hemispheres are directed towards the core and the solvophilic caps are exposed to the solvent. When sufficiently strong shear is applied, the micelles disaggregate with a consequent decay of the average cluster size. Nonetheless, we find an intermediate shear rate regime where the balance between rearrangement and dissociation favors the growth of the aggregates. Additionally, our simulations show that clusters composed of either 6 or 13 particles are the most stable towards the shear flow due to their high geometric symmetry. Our findings open up a new range of applications for Janus particles, ranging from biotechnology to sensor systems.