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Macromol. Theory Simul. 2/2012
Author(s) -
Alaghemandi Mohammad,
Spohr Eckhard
Publication year - 2012
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201290004
Subject(s) - lower critical solution temperature , monomer , aqueous solution , poly(n isopropylacrylamide) , molecular dynamics , polymer , solvent , macromolecule , materials science , polymer chemistry , thermodynamics , cover (algebra) , chemical physics , chemistry , chemical engineering , computational chemistry , copolymer , physics , organic chemistry , mechanical engineering , biochemistry , engineering
Cover: Responsive macromolecules are materials which undergo a physical change in a controllable, reproducible, and reversible manner in response to an external stimulus, for example, change of solvent, pH, or temperature. The temperature‐responsive polymer poly( N ‐isopropylacrylamide), PNIPAM, is investigated in aqueous solution using molecular dynamics (MD) simulations in order to determine its lower critical solution temperature (LCST) and to study the physical properties below and above this temperature. A critical number of PNIPAM monomer units must be present before MD simulations are capable of detecting conformational changes. Further details can be found in the article by M. Alaghemandi and E. Spohr* on page 106 .