Short discussion of static properties of dense polymer melts in two dimensions – CMA Monte Carlo Simulation vs Molecular Dynamics
Polanowski Piotr 1, Jeszka Jeremiasz 2
1 Department of Molecular Physics
Łódź University of Technology, 90-924 Łódź, Poland
E-mail: piotr.polanowski@p.lodz.pl2 Department of Man-Made Fibres
Łódź University of Technology, 90-924 Łódź, Poland
E-mail: jeremiasz.jeszka@p.lodz.pl
Received:
Received: 25 November 2020; revised: 9 December 2020; accepted: 11 December 2020; published online: 17 December 2020
DOI: 10.12921/cmst.2020.0000037
Abstract:
In this paper we present the results of an extensive Monte Carlo lattice simulation of two dimensional dense athermal polymer solutions using the Cooperative Motion Algorithm (CMA). Simulations were performed for a wide range of polymer chain length N which varies from 32 to 1024 and for high concentration of polymer. Our results were compared with those obtained by means of molecular dynamics [1].
Key words:
cooperative motion algorithm, lattice Monte-Carlo simulations, polymer melts, structure factor of a polymer chain, thin films
References:
[1] H. Meyer, J.P. Wittmer, T. Kreer, A. Johner, J. Baschnagel, Static Properties of Polymer Melts in Two Dimensions, J. Chem. Phys. 132, 184904 (2010).
[2] A. Yethiraj, Computer Simulation Study of Two-Dimensional Polymer Solutions, Macromolecules 36, 5854–5862 (2003).
[3] C. Vlahos, M. Kosmas, On the miscibility of chemically identical linear homopolymers of different size, Polymer 44, 503–507 (2003).
[4] B. Maier, J.O. Radler, Conformation and Self-Diffusion of Single DNA Molecules Confined to Two Dimensions, Phys. Rev. Lett. 82, 1911–1914 (1999).
[5] B. Maier, J.O. Radler, DNA on Fluid Membranes: A Model Polymer in Two Dimensions, Macromolecules 33, 7185–7194 (2000).
[6] B. Maier, J.O. Radler, Shape of Self-Avoiding Walks in Two Dimensions, Macromolecules 34, 5723–5724 (2001).
[7] Y.M. Wang, I. Teraoka, Structures and Thermodynamics of Nondilute Polymer Solutions Confined between Parallel Plates, Macromolecules 33, 3478–3484 (2000).
[8] I. Teraoka, Y.M. Wang, Crossover from Two- to Three-Dimensional Contraction of Polymer Chains in Semidilute Solutions Confined to a Narrow Slit, Macromolecules 33, 6901–6903 (2000).
[9] P. Polanowski, A. Sikorski, Universal scaling behavior of polymer chains at the percolation threshold, Soft Matter 14, 8249 (2018).
[10] P-G. De Gennes, Scaling Concepts in Polymer Physics, Cornell University Press, Ithaca, New York (1979).
[11] T. Pakula, Cooperative Relaxations in Condensed Macromolecular Systems. 1. A Model for Computer Simulation, Macromolecules 20, 679–682 (1987).
[12] T. Pakula, S. Geyler, Cooperative Relaxations in Condensed Macromolecular Systems. 2. Computer Simulation of SelfDiffusion of Linear Chains, Macromolecules 20, 2909–2914 (1987).
[13] P. Polanowski, J.K. Jeszka, Microphase Separation in Two-Dimensional Athermal Polymer Solutions on a Triangular Lattice, Langmuir 23, 8678–8680 (2007).
[14] I. Carmesin, K. Kremer, Static and Dynamic Properties of Two-Dimensional Polymer Melts, J. Phys. (France) 51, 915–932 (1990).
[15] M. Doi, S.F. Edwards, The Theory of Polymer Dynamics, Clarendon Press, Oxford (1986).
[16] P. Adamczyk, P. Polanowski, A. Sikorski, Percolation in Polymer-Solvent Systems: A Monte Carlo Study, J. Chem. Phys. 131, 234901 (2009).
In this paper we present the results of an extensive Monte Carlo lattice simulation of two dimensional dense athermal polymer solutions using the Cooperative Motion Algorithm (CMA). Simulations were performed for a wide range of polymer chain length N which varies from 32 to 1024 and for high concentration of polymer. Our results were compared with those obtained by means of molecular dynamics [1].
Key words:
cooperative motion algorithm, lattice Monte-Carlo simulations, polymer melts, structure factor of a polymer chain, thin films
References:
[1] H. Meyer, J.P. Wittmer, T. Kreer, A. Johner, J. Baschnagel, Static Properties of Polymer Melts in Two Dimensions, J. Chem. Phys. 132, 184904 (2010).
[2] A. Yethiraj, Computer Simulation Study of Two-Dimensional Polymer Solutions, Macromolecules 36, 5854–5862 (2003).
[3] C. Vlahos, M. Kosmas, On the miscibility of chemically identical linear homopolymers of different size, Polymer 44, 503–507 (2003).
[4] B. Maier, J.O. Radler, Conformation and Self-Diffusion of Single DNA Molecules Confined to Two Dimensions, Phys. Rev. Lett. 82, 1911–1914 (1999).
[5] B. Maier, J.O. Radler, DNA on Fluid Membranes: A Model Polymer in Two Dimensions, Macromolecules 33, 7185–7194 (2000).
[6] B. Maier, J.O. Radler, Shape of Self-Avoiding Walks in Two Dimensions, Macromolecules 34, 5723–5724 (2001).
[7] Y.M. Wang, I. Teraoka, Structures and Thermodynamics of Nondilute Polymer Solutions Confined between Parallel Plates, Macromolecules 33, 3478–3484 (2000).
[8] I. Teraoka, Y.M. Wang, Crossover from Two- to Three-Dimensional Contraction of Polymer Chains in Semidilute Solutions Confined to a Narrow Slit, Macromolecules 33, 6901–6903 (2000).
[9] P. Polanowski, A. Sikorski, Universal scaling behavior of polymer chains at the percolation threshold, Soft Matter 14, 8249 (2018).
[10] P-G. De Gennes, Scaling Concepts in Polymer Physics, Cornell University Press, Ithaca, New York (1979).
[11] T. Pakula, Cooperative Relaxations in Condensed Macromolecular Systems. 1. A Model for Computer Simulation, Macromolecules 20, 679–682 (1987).
[12] T. Pakula, S. Geyler, Cooperative Relaxations in Condensed Macromolecular Systems. 2. Computer Simulation of SelfDiffusion of Linear Chains, Macromolecules 20, 2909–2914 (1987).
[13] P. Polanowski, J.K. Jeszka, Microphase Separation in Two-Dimensional Athermal Polymer Solutions on a Triangular Lattice, Langmuir 23, 8678–8680 (2007).
[14] I. Carmesin, K. Kremer, Static and Dynamic Properties of Two-Dimensional Polymer Melts, J. Phys. (France) 51, 915–932 (1990).
[15] M. Doi, S.F. Edwards, The Theory of Polymer Dynamics, Clarendon Press, Oxford (1986).
[16] P. Adamczyk, P. Polanowski, A. Sikorski, Percolation in Polymer-Solvent Systems: A Monte Carlo Study, J. Chem. Phys. 131, 234901 (2009).
