Partition function zeros for the polymer adsorption transition

ORAL

Abstract

Modern computer simulation techniques, such as the Wang-Landau (WL) algorithm, allow for direct computation of the density of states, and thus the partition function, of a many-body system. The partition function encodes all thermodynamic information including details of phase behavior. Here we describe the application of the WL approach to the adsorption transition for both lattice [1] and continuum chains tethered to an attractive surface. We compute the canonical partition function for chains up to length N=1536 and analyze the zeros of these function in the complex inverse-temperature plane. These zeros define a nearly closed circular region, centered on the origin, intersected near the positive real axis by two flaring tails. With increasing chain length the intersection point pinches down towards the positive real axis, dividing the real axis into two distinct regions or phases in accord with Yang-Lee theory. We apply finite size scaling theory (including corrections to scaling) for the leading partition function zeros to locate the adsorption transition in the thermodynamic limit and obtain values for the polymer crossover, order parameter, and specific heat exponents. \\[4pt] [1] M.P. Taylor and J. Luettmer-Strathmann, J. Chem. Phys. 141, 204906 (2014).

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Authors

  • Mark Taylor

    Dept. of Physics, Hiram College

  • Frazier Baker

    Youngstown State University, Kent State University, Liquid Crystal Institute, Kent State University, Department of Biological Sciences, Kent State University, Department of Physics, Department of Chemistry and Biochemistry, Kent State University, Stony Brook Univ, Ohio Univ, Institute for Advanced Simulation, Institut fur Kernphysik, and Julich Center, Bowling Green State University, Dept. of Physics, Hiram College, Ohio State Univ - Columbus, Kent State University, Psychology Dept, Cleveland State University, Physics Dept, Cleveland State University, Chemical Physics Interdisciplinary Program and Liquid Crystal Institute, Kent State University, Kent, OH 44242-0001, USA, Univ of Konstanz, Univ College London, NIST, Hiroshima Univ, KIT, Missouri University of Science and Technology, University of California, San Diego, Georgia Institute of Technology, KSU, SKKU, Lock Haven Univ, Massachusetts General Hospital, University of Science and Technology of China, Yale University, Shanghai Institute of Microsystem and Information Technology, CAS, Nanjing University, Liquid Crystal Institute and Chemical Physics Interdisciplinary Program, Kent State University, Kent, OH 44242, USA, Department of Physics, Kent State University, Kent OH 44242, Department of Electro-Optic Engineering Ilse Katz Institute for Nanoscale Science and Technology Ben Gurion University, Beer Sheva 84105, Israel, Ohio University Zanesville

  • Jutta Luettmer-Strathmann

    Dept. of Physics, University of Akron