Pulling adsorbed polymers from surfaces with the AFM: stick versus slip, peeling versus gliding

We consider the response of an adsorbed polymer that is pulled by an AFM within a simple geometric framework. We separately consider the cases of i) fixed polymer-surface contact point, ii) sticky case where the polymer is peeled off from the substrate, and iii) slippery case where the polymer glides over the surface. The resultant behavior depends on the value of the surface friction coefficient and the adsorption strength. Our resultant force profiles in principle allow to extract both from non-equilibrium force-spectroscopic data.Comment: 6 pages, 3 figures; accepted for publication in Europhys. Lett., http://www.edpsciences.org/journal/index.cfm?edpsname=ep

Thermodynamic and Dynamic Anomalies for Dumbbell Molecules Interacting with a Repulsive Ramp-Like Potential

Using collision driven discrete molecular dynamics (DMD), we investigate the thermodynamics and dynamics of systems of 500 dumbbell molecules interacting by a purely repulsive ramp-like discretized potential, consisting of $n$ steps of equal size. We compare the behavior of the two systems, with $n = 18$ and $n = 144$ steps. Each system exhibits both thermodynamic and dynamic anomalies, a density maximum and the translational and rotational mobilities show anomalous behavior. Starting with very dense systems and decreasing the density, both mobilities first increase, reache a maximum, then decrease, reache a minimum, and finally increase; this behavior is similar to the behavior of SPC/E water. The regions in the pressure-temperature plane of translational and rotational mobility anomalies depend strongly on $n$. The product of the translational diffusion coefficient and the orientational correlation time increases with temperature, in contrast with the behavior of most liquids

C−\mathcal {C}-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol. We name this method coordination iterative Boltzmann inversion ($\mathcal {C}-$IBI). While the underlying coarse-grained model is still structure based and, thus, preserves pair-wise solution structure, our method also reproduces solvation thermodynamics of binary and/or ternary mixtures. Additionally, we observe much faster convergence within $\mathcal {C}-$IBI compared to IBI. To validate the robustness, we apply $\mathcal {C}-$IBI to study test cases of solvation thermodynamics of aqueous urea and a triglycine solvation in aqueous urea

Discrete elastic model for stretching-induced flagellar polymorphs

Force-induced reversible transformations between coiled and normal polymorphs of bacterial flagella have been observed in recent optical-tweezer experiment. We introduce a discrete elastic rod model with two competing helical states governed by a fluctuating spin-like variable that represents the underlying conformational states of flagellin monomers. Using hybrid Brownian dynamics Monte-Carlo simulations, we show that a helix undergoes shape transitions dominated by domain wall nucleation and motion in response to externally applied uniaxial tension. A scaling argument for the critical force is presented in good agreement with experimental and simulation results. Stretching rate-dependent elasticity including a buckling instability are found, also consistent with the experiment

Surface states in nearly modulated systems

A Landau model is used to study the phase behavior of the surface layer for magnetic and cholesteric liquid crystal systems that are at or near a Lifshitz point marking the boundary between modulated and homogeneous bulk phases. The model incorporates surface and bulk fields and includes a term in the free energy proportional to the square of the second derivative of the order parameter in addition to the usual term involving the square of the first derivative. In the limit of vanishing bulk field, three distinct types of surface ordering are possible: a wetting layer, a non-wet layer having a small deviation from bulk order, and a different non-wet layer with a large deviation from bulk order which decays non-monotonically as distance from the wall increases. In particular the large deviation non-wet layer is a feature of systems at the Lifshitz point and also those having only homogeneous bulk phases.Comment: 6 pages, 7 figures, submitted to Phys. Rev.

The interplay between screening properties and colloid anisotropy: towards a reliable pair potential for disc-like charged particles

The electrostatic potential of a highly charged disc (clay platelet) in an electrolyte is investigated in detail. The corresponding non-linear Poisson-Boltzmann (PB) equation is solved numerically, and we show that the far-field behaviour (relevant for colloidal interactions in dilute suspensions) is exactly that obtained within linearized PB theory, with the surface boundary condition of a uniform potential. The latter linear problem is solved by a new semi-analytical procedure and both the potential amplitude (quantified by an effective charge) and potential anisotropy coincide closely within PB and linearized PB, provided the disc bare charge is high enough. This anisotropy remains at all scales; it is encoded in a function that may vary over several orders of magnitude depending on the azimuthal angle under which the disc is seen. The results allow to construct a pair potential for discs interaction, that is strongly orientation dependent.Comment: 13 pages, 19 figure

Weak Long-Ranged Casimir Attraction in Colloidal Crystals

We investigate the influence of geometric confinement on the free energy of an idealized model for charge-stabilized colloidal suspensions. The mean-field Poisson-Boltzmann formulation for this system predicts pure repulsion among macroionic colloidal spheres. Fluctuations in the simple ions' distribution provide a mechanism for the macroions to attract each other at large separations. Although this Casimir interaction is long-ranged, it is too weak to influence colloidal crystals' dynamics.Comment: 5 pages 2 figures ReVTe