Detachment of semiflexible polymer chains from a substrate: a molecular dynamics investigation.

Using Molecular Dynamics simulations, we study the force-induced detachment of a coarse-grained model polymer chain from an adhesive substrate. One of the chain ends is thereby pulled at constant speed off the attractive substrate and the resulting saw-tooth profile of the measured mean force ⟨f⟩ vs height D of the end-segment over the plane is analyzed for a broad variety of parameters. It is shown that the observed characteristic oscillations in the ⟨f⟩-D profile depend on the bending and not on the torsional stiffness of the detached chains. Allowing for the presence of hydrodynamic interactions (HI) in a setup with explicit solvent and dissipative particle dynamics-thermostat, rather than the case of Langevin thermostat, one finds that HI have little effect on the ⟨f⟩-D profile. Also the change of substrate affinity with respect to the solvent from solvophilic to solvophobic is found to play negligible role in the desorption process. In contrast, a changing ratio ε(s)(B)/ε(s)(A) of the binding energies of A- and B-segments in the detachment of an AB-copolymer from adhesive surface strongly changes the ⟨f⟩-D profile whereby the B-spikes vanish when ε(s)(B)/ε(s)(A)<0.15. Eventually, performing an atomistic simulation of (bio)-polymers, we demonstrate that the simulation results, derived from our coarse-grained model, comply favorably with those from the all-atom simulation.

Viscous compressible hydrodynamics at planes, spheres and cylinders with finite surface slip.

We consider the linearized time-dependent Navier-Stokes equation including finite compressibility and viscosity. We first constitute the Green's function, from which we derive the flow profiles and response functions for a plane, a sphere and a cylinder for arbitrary surface slip length. For high driving frequency the flow pattern is dominated by the diffusion of vorticity and compression, for low frequency compression propagates in the form of sound waves which are exponentially damped at a screening length larger than the sound wave length. The crossover between the diffusive and propagative compression regimes occurs at the fluid's intrinsic frequency omega approximately c2rho0/eta, with c the speed of sound, rho0 the fluid density and eta the viscosity. In the propagative regime the hydrodynamic response function of spheres and cylinders exhibits a high-frequency resonance when the particle size is of the order of the sound wave length. A distinct low-frequency resonance occurs at the boundary between the propagative and diffusive regimes. Those resonant features should be detectable experimentally by tracking the diffusion of particles, as well as by measuring the fluctuation spectrum or the response spectrum of trapped particles. Since the response function depends sensitively on the slip length, in principle the slip length can be deduced from an experimentally measured response function.