Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinement

Foteinopoulou, Katerina and Karagiannis, Nikos Ch. and Laso Carbajo, Manuel (2015). Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinement. "Chemical Engineering Science", v. 121 ; pp. 118-132. ISSN 0009-2509. https://doi.org/10.1016/j.ces.2014.08.021.

Description

Title: Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinement
Author/s:
  • Foteinopoulou, Katerina
  • Karagiannis, Nikos Ch.
  • Laso Carbajo, Manuel
Item Type: Article
Título de Revista/Publicación: Chemical Engineering Science
Date: January 2015
ISSN: 0009-2509
Volume: 121
Subjects:
Freetext Keywords: Monte Carlo simulation; Entanglements and knots; Scaling laws; Jamming; Hard sphere chains; Entropy-driven phase transition
Faculty: Instituto de Sistemas Optoelectrónicos y Microtecnología (ISOM) (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

We review the main results from extensive Monte Carlo (MC) simulations on athermal polymer packings in the bulk and under confinement. By employing the simplest possible model of excluded volume, macromolecules are represented as freely-jointed chains of hard spheres of uniform size. Simulations are carried out in a wide concentration range: from very dilute up to very high volume fractions, reaching the maximally random jammed (MRJ) state. We study how factors like chain length, volume fraction and flexibility of bond lengths affect the structure, shape and size of polymers, their packing efficiency and their phase behaviour (disorder–order transition). In addition, we observe how these properties are affected by confinement realized by flat, impenetrable walls in one dimension. Finally, by mapping the parent polymer chains to primitive paths through direct geometrical algorithms, we analyse the characteristics of the entanglement network as a function of packing density.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainMAT2011-24834UnspecifiedUnspecifiedUna iniciativa para caracterizar flujos multifásicos de biofluidos y cristales líquidos
Government of SpainMAT2010-15482UnspecifiedUnspecifiedModelización jerárquica de biosensores

More information

Item ID: 38817
DC Identifier: http://oa.upm.es/38817/
OAI Identifier: oai:oa.upm.es:38817
DOI: 10.1016/j.ces.2014.08.021
Official URL: http://www.sciencedirect.com/science/article/pii/S0009250914004394
Deposited by: Memoria Investigacion
Deposited on: 23 Dec 2015 19:15
Last Modified: 03 Jun 2019 17:03
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