Related papers: Crowding effect on helix-coil transition: beyond e…
Quasi-elastic helium atom scattering measurements have provided clear evidence for a two-dimensional free gas of Xe atoms on Pt(111) at low coverages. Increasing the friction due to the surface, a gradual change of the shape of the…
Using molecular dynamics simulations, we investigate the aggregation behavior of neutral stiff (rod-like) and flexible polymer chains mediated by attractive crowders. Attractive crowders serve as bridging agents, inducing aggregation…
Monte Carlo computer simulations are used to study the segregation behaviour of two polymers under cylindrical confinement. Using a multiple-histogram method, the conformational free energy, F, of the polymers was measured as a function of…
Thermodynamical properties of the helix-coil transition were successfully described in the past by the model of Lifson, Poland and Sheraga. Here we compute the corresponding structure factor and show that it possesses a universal scaling…
Numerical simulations of Diffusion-Limited and Reaction-Limited Cluster-Cluster Aggregation processes of identical particles are performed in a two-dimensional box. It is shown that, for concentrations larger than a characteristic gel…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
Viscoelastic and thermodynamic properties of transient gels comprised of telechelic polymers are theoretically studied. We extend classical theories of transient networks so that correlations among polymer chains through the network…
We investigate the aggregation kinetics of a simulated telechelic polymer gel. In the hybrid Molecular Dynamics (MD) / Monte Carlo (MC) algorithm, aggregates of associating end groups form and break according to MC rules, while the position…
Polydispersity is a universal feature of synthetic polymers and biological molecules in the cytoplasm. However, its quantitative impact on collective behavior remains poorly understood because conventional metrics, such as the…
Helices are not generic outcomes of polymer collapse. Collapsed conformations of semiflexible polymers with isotropic attractions typically form globules, toroids, or rod-like structures, as seen in simulations and described by…
Motivated by the aim of understanding the effect of media heterogeneity on the swimming dynamics of flagellated bacteria, we study the rotation and swimming of rigid helices in dilute suspensions experimentally and theoretically. We first…
Synchrotron-X-ray and surface tension studies of a strong polyelectrolyte (PE) in the semi-dilute regime (~ 0.1M monomer-charges) with varying surfactant concentrations show that minute surfactant concentrations induce the formation of a…
Reverse non-equilibrium molecular dynamics (RNEMD) simulations were used to study heat transport in solvated gold interfaces which have been functionalized with a low molecular weight thiolated polyethylene glycol (PEG). The gold interfaces…
We study the behavior of a flexible polymer chain in the presence of a low-molecular weight solvent in the vicinity of a liquid-gas critical point within the framework of a self-consistent field theory. The total free energy of the dilute…
Understanding polymer adsorption at interfaces is essential for designing advanced polymer-based nanomaterials with tailored interfacial properties. Although adsorption significantly influences the macroscopic properties of polymer…
We investigated the energy transfer from active enzymes to their surroundings in crowded environments by measuring the diffusion of passive microscopic tracers in active solutions of ficoll and glycerol. Despite observing lower rates of…
We have performed accurate dynamic light-scattering measurements near critical demixing points of solutions of polystyrene in cyclohexane with polymer molecular weight ranging from 200,000 to 11.4 million. Two dynamic modes have been…
The conformations of semiflexible (bio)polymers are studied in flow through geometrically structured microchannels. Using mesoscale hydrodynamics simulations, we show that the polymer undergoes a rod-to-helix transition as it moves from the…
We examine enthalpy relaxation across the chalcogenide glass series GexSe1-x, prepared over close-by compositions using conventional melt-quenching technique. We estimate the timescale {\tau}(Tg) characterizing enthalpic relaxation near the…
By means of extensive replica-exchange simulations of generic coarse-grained models for helical polymers, we systematically investigate the structural transitions into all possible helical phases for flexible and semiflexible elastic…