title: Coil-bridge transition in a single polymer chain as an unconventional phase transition: theory and simulation.
abstract: The coil-bridge transition in a self-avoiding lattice chain with one end fixed at height H above the attractive planar surface is investigated by theory and Monte Carlo simulation. We focus on the details of the first-order phase transition between the coil state at large height H ⩾ Htr and a bridge state at H ⩽ Htr, where Htr corresponds to the coil-bridge transition point. The equilibrium properties of the chain were calculated using the Monte Carlo pruned-enriched Rosenbluth method in the moderate adsorption regime at (H/Na)tr ⩽ 0.27 where N is the number of monomer units of linear size a. An analytical theory of the coil-bridge transition for lattice chains with excluded volume interactions is presented in this regime. The theory provides an excellent quantitative description of numerical results at all heights, 10 ⩽ H/a ⩽ 320 and all chain lengths 40 < N < 2560 without free fitting parameters. A simple theory taking into account the effect of finite extensibility of the lattice chain in the strong adsorption regime at (H/Na)tr ⩾ 0.5 is presented. We discuss some unconventional properties of the coil-bridge transition: the absence of phase coexistence, two micro-phases involved in the bridge state, and abnormal behavior in the microcanonical ensemble.
authors.affiliation: Department of Physics, American University of Beirut, P.O. Box 11-0236, Beirut 1107 2020, Lebanon.
authors.forename: Leonid I
authors.initials: LI
authors.lastname: Klushin
authors.affiliation: Chemical-Pharmaceutical Academy, Prof. Popova 14, 197022 St. Petersburg, Russia.
authors.forename: Alexander M
authors.initials: AM
authors.lastname: Skvortsov
authors.affiliation: Institute of Macromolecular Compounds of Russian Academy of Sciences, 31 Bolshoy pr., 199004 St. Petersburg, Russia.
authors.forename: Alexey A
authors.initials: AA
authors.lastname: Polotsky
authors.affiliation: Institut für Physik, Johannes-Gutenberg Universität Mainz, Staudinger Weg 7, 55099 Mainz, Germany.
authors.forename: Hsiao-Ping
authors.initials: HP
authors.lastname: Hsu
authors.affiliation: Institut für Physik, Johannes-Gutenberg Universität Mainz, Staudinger Weg 7, 55099 Mainz, Germany.
authors.forename: Kurt
authors.initials: K
authors.lastname: Binder
mesh_terms: D000327:Adsorption; D004735:Energy Transfer; D009010:Monte Carlo Method; D044367:Phase Transition; D011108:Polymers / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D011108:Polymers