New isotherm for multisite occupancy adsorption of long, straight rigid rods.
Identifieur interne : 002446 ( Main/Exploration ); précédent : 002445; suivant : 002447New isotherm for multisite occupancy adsorption of long, straight rigid rods.
Auteurs : D A Matoz-Fernandez [Argentine] ; D H Linares ; A J Ramirez-PastorSource :
- Langmuir : the ACS journal of surfaces and colloids [ 1520-5827 ] ; 2011.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Polymers.
- Adsorption, Molecular Dynamics Simulation, Monte Carlo Method, Thermodynamics.
Abstract
The adsorption of long, straight rigid rods of length k (k-mers) on 2D lattices is described by using a new theoretical approach based on a generalization of the classical Guggenheim-DiMarzio approximation. In this scheme, the Helmholtz free energy and its derivatives are written in terms of the order parameter δ, which characterizes the nematic phase occurring in the system at intermediate densities. Then, using the principle of minimum free energy with δ as a parameter, the main adsorption properties are calculated. Comparisons with Monte Carlo simulations are performed in order to test the validity of the theoretical model. The obtained results indicate that the new thermodynamic description is significantly better than the existing theoretical models developed to treat the polymer adsorption problem.
DOI: 10.1021/la104122h
PubMed: 21291257
Affiliations:
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In this scheme, the Helmholtz free energy and its derivatives are written in terms of the order parameter δ, which characterizes the nematic phase occurring in the system at intermediate densities. Then, using the principle of minimum free energy with δ as a parameter, the main adsorption properties are calculated. Comparisons with Monte Carlo simulations are performed in order to test the validity of the theoretical model. The obtained results indicate that the new thermodynamic description is significantly better than the existing theoretical models developed to treat the polymer adsorption problem. </div></front></TEI><affiliations><list><country><li>Argentine</li></country></list><tree><noCountry><name sortKey="Linares, D H" sort="Linares, D H" uniqKey="Linares D" first="D H" last="Linares">D H Linares</name><name sortKey="Ramirez Pastor, A J" sort="Ramirez Pastor, A J" uniqKey="Ramirez Pastor A" first="A J" last="Ramirez-Pastor">A J Ramirez-Pastor</name></noCountry><country name="Argentine"><noRegion><name sortKey="Matoz Fernandez, D A" sort="Matoz Fernandez, D A" uniqKey="Matoz Fernandez D" first="D A" last="Matoz-Fernandez">D A Matoz-Fernandez</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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