Detachment of semiflexible polymer chains from a substrate: A molecular dynamics investigation
Abstract
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{sub s}{sup B}/ε{sub s}{sup 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{sub s}{sup B}/ε{sub s}{sup A}<0.15. Eventually, performing an atomistic simulation of (bio)-polymers, we demonstratemore »
- Authors:
-
- Leibniz-Institut of Poslymer Research Dresden, 01069 Dresden (Germany)
- Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States)
- Institute for Physical Chemistry, Bulgarian Academy of Sciences, 1113 Sofia (Bulgaria)
- Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany)
- Publication Date:
- OSTI Identifier:
- 22413283
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 141; Journal Issue: 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADHESIVES; AFFINITY; BENDING; BINDING ENERGY; COPOLYMERS; DESORPTION; FLEXIBILITY; INTERACTIONS; MOLECULAR DYNAMICS METHOD; PARTICLES; SIMULATION; SOLVENTS; SUBSTRATES; SURFACES; THERMOSTATS
Citation Formats
Paturej, J., Institute of Physics, University of Szczecin, Wielkopolska 15, 70451 Szczecin, Erbas, A., Milchev, A., and Rostiashvili, V. G. Detachment of semiflexible polymer chains from a substrate: A molecular dynamics investigation. United States: N. p., 2014.
Web. doi:10.1063/1.4902551.
Paturej, J., Institute of Physics, University of Szczecin, Wielkopolska 15, 70451 Szczecin, Erbas, A., Milchev, A., & Rostiashvili, V. G. Detachment of semiflexible polymer chains from a substrate: A molecular dynamics investigation. United States. https://doi.org/10.1063/1.4902551
Paturej, J., Institute of Physics, University of Szczecin, Wielkopolska 15, 70451 Szczecin, Erbas, A., Milchev, A., and Rostiashvili, V. G. 2014.
"Detachment of semiflexible polymer chains from a substrate: A molecular dynamics investigation". United States. https://doi.org/10.1063/1.4902551.
@article{osti_22413283,
title = {Detachment of semiflexible polymer chains from a substrate: A molecular dynamics investigation},
author = {Paturej, J. and Institute of Physics, University of Szczecin, Wielkopolska 15, 70451 Szczecin and Erbas, A. and Milchev, A. and Rostiashvili, V. G.},
abstractNote = {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{sub s}{sup B}/ε{sub s}{sup 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{sub s}{sup B}/ε{sub s}{sup 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.},
doi = {10.1063/1.4902551},
url = {https://www.osti.gov/biblio/22413283},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 21,
volume = 141,
place = {United States},
year = {Sun Dec 07 00:00:00 EST 2014},
month = {Sun Dec 07 00:00:00 EST 2014}
}