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Monte Carlo study of the phase structure of compact polymer chains

Irbäck, Anders LU and Sandelin, Erik LU (1999) In Journal of Chemical Physics 110(24). p.12256-12262
Abstract

We study the phase behavior of single homopolymers in a simple hydrophobic/hydrophilic off-lattice model with sequence independent local interactions. The specific heat is, not unexpectedly, found to exhibit a pronounced peak well below the collapse temperature, signalling a possible low-temperature phase transition. The system size dependence at this maximum is investigated both with and without the local interactions, using chains with up to 50 monomers. The size dependence is found to be weak. The specific heat itself seems not to diverge. The homopolymer results are compared with those for two nonuniform sequences. Our calculations are performed using the methods of simulated and parallel tempering. The performances of these... (More)

We study the phase behavior of single homopolymers in a simple hydrophobic/hydrophilic off-lattice model with sequence independent local interactions. The specific heat is, not unexpectedly, found to exhibit a pronounced peak well below the collapse temperature, signalling a possible low-temperature phase transition. The system size dependence at this maximum is investigated both with and without the local interactions, using chains with up to 50 monomers. The size dependence is found to be weak. The specific heat itself seems not to diverge. The homopolymer results are compared with those for two nonuniform sequences. Our calculations are performed using the methods of simulated and parallel tempering. The performances of these algorithms are discussed, based on careful tests for a small system. © 1999 American Institute of Physics.

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author
publishing date
type
Contribution to journal
publication status
published
in
Journal of Chemical Physics
volume
110
issue
24
pages
7 pages
publisher
American Institute of Physics
external identifiers
  • Scopus:0000694475
ISSN
0021-9606
DOI
10.1063/1.479164
language
English
LU publication?
no
id
3af9d753-d95c-46fb-8c3a-4dcc5fdf2707
date added to LUP
2016-08-17 17:52:19
date last changed
2016-08-23 13:30:43
@misc{3af9d753-d95c-46fb-8c3a-4dcc5fdf2707,
  abstract     = {<p>We study the phase behavior of single homopolymers in a simple hydrophobic/hydrophilic off-lattice model with sequence independent local interactions. The specific heat is, not unexpectedly, found to exhibit a pronounced peak well below the collapse temperature, signalling a possible low-temperature phase transition. The system size dependence at this maximum is investigated both with and without the local interactions, using chains with up to 50 monomers. The size dependence is found to be weak. The specific heat itself seems not to diverge. The homopolymer results are compared with those for two nonuniform sequences. Our calculations are performed using the methods of simulated and parallel tempering. The performances of these algorithms are discussed, based on careful tests for a small system. © 1999 American Institute of Physics.</p>},
  author       = {Irbäck, Anders and Sandelin, Erik},
  issn         = {0021-9606},
  language     = {eng},
  month        = {06},
  number       = {24},
  pages        = {12256--12262},
  publisher    = {ARRAY(0x9ef0a48)},
  series       = {Journal of Chemical Physics},
  title        = {Monte Carlo study of the phase structure of compact polymer chains},
  url          = {http://dx.doi.org/10.1063/1.479164},
  volume       = {110},
  year         = {1999},
}