Related papers: Characterizing the Interplay between Polymer Solva…
Experiments and simulations suggest that simple liquids may experience slip while flowing near a smooth, hydrophobic surface. Here we show how precursors to molecular slip can be observed in the complex response of a liquid to oscillatory…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Exact bounds are obtained for the quenched free energy of a polymer with random hydrophobicities in the presence of an interface separating a polar from a non polar solvent. The polymer may be ideal or have steric self-interactions. The…
In earlier work we provided the first evidence that the collapse, or coil-globule, transition of an isolated polymer in solution can be seen in a four-dimensional model. Here we investigate, via Monte Carlo simulations, the canonical…
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…
The interaction of flexible polymers with fluid flows leads to a number of intriguing phenomena observed in laboratory experiments, namely drag reduction, elastic turbulence and heat transport modification in natural convection, and is one…
Microgels are often discussed as well-suited model system for soft colloids. In contrast to rigid spheres, the microgel volume and, coupled to this, the volume fraction in dispersion can be manipulated by external stimuli. This behavior is…
The behavior of a strongly charged polymer adsorbed on an oppositely charged surface of low-dielectric constant is formulated by the functional integral method. By separating the translational, conformational, and fluctuational degrees of…
Dilute solutions of strongly charged polymer electrolytes undergo, upon addition of multivaltent salt to the solutions, a phase transition from extended conformations to collapsed or bundled ones. Upon further addition of salt they…
We report on the buckling and subsequent collapse of orthotropic elastic spherical shells under volume and pressure control. Going far beyond what is known for isotropic shells, a rich morphological phase space with three distinct regimes…
We study experimentally the interfacial instability between a layer of dilute polymer solution and water flowing in a thin capillary. The use of microfluidic devices allows us to observe and quantify in great detail the features of the…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
When a hydrophilic solute in water is suddenly turned into a hydrophobic species, for instance, by photoionization, a layer of hydrated water molecules forms around the solute on a time scale of a few picoseconds. We study the dynamic…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
We report on extensive molecular dynamics atomistic simulations of a \textit{meta}-substituted \textit{poly}-phenylacetylene (pPA) foldamer dispersed in three solvents, water \ce{H2O}, cyclohexane \ce{cC6H12}, and \textit{n}-hexane…
Thermoresponsive microgels are polymeric colloidal networks that can change their size in response to a temperature variation. This peculiar feature is driven by the nature of the solvent-polymer interactions, which triggers the so-called…
Using the adaptive mesh refinement code MG, we perform hydrodynamic simulations of the interaction of a shock with a molecular cloud evolving due to thermal instability and gravity. To explore the relative importance of these processes,…
We show that phase separation can occur in a one-component liquid outside its coexistence curve (CX) with addition of a small amount of a solute. The solute concentration at the transition decreases with increasing the difference of the…
We explore the coupling between the helix-coil and coil-globule transitions of a helical polymer using Monte Carlo simulations. A very rich state diagram is found. Each state is characterized by a specific configuration of the chain which…
It is shown that a channel flow of a dilute polymer solution between two widely spaced cylinders hindering the flow is an important paradigm of an unbounded flow in the case in which the channel wall is located sufficiently far from the…