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A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
As interest in sustainable materials grows, paper is being reimagined as a multifunctional substrate with significant potential for future technologies for innovative, environmentally friendly solutions. This study investigates the swelling…
The breakage of a polymer chain of segments, coupled by anharmonic bonds with applied constant external tensile force is studied by means of Molecular Dynamics simulation. We show that the mean life time of the chain becomes progressively…
Forced desorption of a semiflexible polymer chain on a solid substrate is theoretically investigated. The pulling force versus displacement is studied for different adsorption energy and persistence length P. It is found that the…
We study the adsorption of polymer chains on a fluctuating surface. Physical examples are provided by polymer adsorption at the rough interface between two non-miscible liquids, or on a membrane. In a mean-field approach, we find that the…
The effect of annealing on the dynamical behavior of swelling for ultrathin polyacrylamide films deposited on silicon substrates have been studied using X-ray reflectivity technique. The spin coated polyacrylamide films of similar…
In this paper we present simulations of a surface-adsorbed polymer subject to an elongation force. The polymer is modelled by a self-avoiding walk on a regular lattice. It is confined to a half-space by an adsorbing surface with attractions…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
Self-assembly of polypeptides into fibrillar structures can be initiated by planar surfaces that interact favorably with certain residues. Using a coarse grained model, we systematically studied the folding and adsorption behavior of a…
Nanoplatelets open up a wide range of possibilities for building materials with novel properties linked to their shape anisotropy. A challenge consists of controlling dynamically the order of positioning and orientation in three dimensions…
Effect of small additive molecules on the structural relaxation of polymer melts is investigated via molecular dynamics simulations. At a constant external pressure and a fixed number concentration of added molecules, the variation of…
We investigate the process of biopolymer translocation through a narrow pore using a multiscale approach which explicitly accounts for the hydrodynamic interactions of the molecule with the surrounding solvent. The simulations confirm that…
The collapse and swelling behavior of a generic homopolymer is studied using implicit-solvent, explicit-cosolvent Langevin dynamics computer simulations for varying interaction strengths. The systematic investigation reveals that polymer…
The adsorption or adhesion of large particles (proteins, colloids, cells, >...) at the liquid-solid interface plays an important role in many diverse applications. Despite the apparent complexity of the process, two features are…
We perform molecular dynamics simulations of an idealized polymer melt surrounding a nanoscopic filler particle to probe the effects of a filler on the local melt structure and dynamics. We show that the glass transition temperature $T_g$…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
From biological tissues to layers of paint, macroscopic non-porous materials with the capacity to swell when brought in contact with an appropriate solvent are ubiquitous. Here, we study experimentally and theoretically one of the…
Monte Carlo (MC) simulations have been carried out to study the adsorption on square and triangular lattices of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize reversibly into chains with a…
A constitutive model is developed to predict the viscoelastic response of polyimide resins that are used in high temperature applications. This model is based on a thermodynamic framework that uses the notion that the `natural…