Force spectroscopy of polymer desorption: Theory and Molecular Dynamics simulation

Forced detachment of a single polymer chain, strongly-adsorbed on a solid substrate, is investigated by two complementary methods: a coarse-grained analytical dynamical model, based on the Onsager stochastic equation, and Molecular Dynamics (MD) simulations with Langevin thermostat. The suggested approach makes it possible to go beyond the limitations of the conventional Bell-Evans model. We observe a series of characteristic force spikes when the pulling force is measured against the cantilever displacement during detachment at constant velocity $v_c$ (displacement control mode) and find that the average magnitude of this force increases as $v_c$ grows. The probability distributions of the pulling force and the end-monomer distance from the surface at the moment of final detachment are investigated for different adsorption energy $ε$ and pulling velocity $v_c$. Our extensive MD-simulations validate and support the main theoretical findings. Moreover, the simulation reveals a novel behavior: for a strong-friction and massive cantilever the force spikes pattern is smeared out at large $v_c$. As a challenging task for experimental bio-polymers sequencing in future we suggest the fabrication of stiff, super-light, nanometer-sized AFM probe.

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