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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1021/acs.langmuir.5b00641
|2 doi
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|a pubmed24n0825.xml
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|a (NLM)25830715
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|a DE-627
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|e rakwb
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|a eng
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|a Singh, Manjesh K
|e verfasserin
|4 aut
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|a Polymer Brushes under Shear
|b Molecular Dynamics Simulations Compared to Experiments
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|c 2015
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|a Text
|b txt
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|a ƒaComputermedien
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|a Date Completed 15.01.2016
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|a Date Revised 25.11.2016
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Surfaces coated with polymer brushes in a good solvent are known to exhibit excellent tribological properties. We have performed coarse-grained equilibrium and nonequilibrium molecular dynamics (MD) simulations to investigate dextran polymer brushes in an aqueous environment in molecular detail. In a first step, we determined simulation parameters and units by matching experimental results for a single dextran chain. Analyzing this model when applied to a multichain system, density profiles of end-tethered polymer brushes obtained from equilibrium MD simulations compare very well with expectations based on self-consistent field theory. Simulation results were further validated against and correlated with available experimental results. The simulated compression curves (normal force as a function of surface separation) compare successfully with results obtained with a surface forces apparatus. Shear stress (friction) obtained via nonequilibrium MD is contrasted with nanoscale friction studies employing colloidal-probe lateral force microscopy. We find good agreement in the hydrodynamic regime and explain the observed leveling-off of the friction forces in the boundary regime by means of an effective polymer-wall attraction
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|a Comparative Study
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Dextrans
|2 NLM
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|a Ilg, Patrick
|e verfasserin
|4 aut
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|a Espinosa-Marzal, Rosa M
|e verfasserin
|4 aut
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|a Kröger, Martin
|e verfasserin
|4 aut
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|a Spencer, Nicholas D
|e verfasserin
|4 aut
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 31(2015), 16 vom: 28. Apr., Seite 4798-805
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|g volume:31
|g year:2015
|g number:16
|g day:28
|g month:04
|g pages:4798-805
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|u http://dx.doi.org/10.1021/acs.langmuir.5b00641
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