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Entropy-driven phases at high coverage adsorption of straight rigid rods on two-dimensional square lattices.
Pasinetti, P M; Ramirez-Pastor, A J; Vogel, E E; Saravia, G.
Afiliação
  • Pasinetti PM; Departamento de Física, Instituto de Física Aplicada (INFAP), Universidad Nacional de San Luis-CONICET, Ejército de Los Andes 950, D5700HHW, San Luis, Argentina.
  • Ramirez-Pastor AJ; Departamento de Física, Instituto de Física Aplicada (INFAP), Universidad Nacional de San Luis-CONICET, Ejército de Los Andes 950, D5700HHW, San Luis, Argentina.
  • Vogel EE; Departamento de Física, Universidad de La Frontera, Casilla 54-D, Temuco 481180, Chile and Center for the Development of Nanoscience and Nanotechnology (CEDENNA), 9170124 Santiago, Chile.
  • Saravia G; Los Eucaliptus 1189, Temuco 4812537, Chile.
Phys Rev E ; 104(5-1): 054136, 2021 Nov.
Article em En | MEDLINE | ID: mdl-34942833
Polymers are frequently deposited on different surfaces, which has attracted the attention of scientists from different viewpoints. In the present approach polymers are represented by rigid rods of length k (k-mers), and the substrate takes the form of an L×L square lattice whose lattice constant matches exactly the interspacing between consecutive elements of the k-mer chain. We briefly review the classical description of the nematic transition presented by this system for k≥7 observing that the high-coverage (θ) transition deserves a more careful analysis from the entropy point of view. We present a possible viewpoint for this analysis that justifies the phase transitions. Moreover, we perform Monte Carlo (MC) simulations in the grand canonical ensemble, supplemented by thermodynamic integration, to first calculate the configurational entropy of the adsorbed phase as a function of the coverage, and then to explore the different phases (and orientational transitions) that appear on the surface with increasing the density of adsorbed k-mers. In the limit of θ→1 (full coverage) the configurational entropy is obtained for values of k ranging between 2 and 10. MC data are discussed in comparison with recent analytical results [D. Dhar and R. Rajesh, Phys. Rev. E 103, 042130 (2021)2470-004510.1103/PhysRevE.103.042130]. The comparative study allows us to establish the applicability range of the theoretical predictions. Finally, the structure of the high-coverage phase is characterized in terms of the statistics of k×l domains (domains of l parallel k-mers adsorbed on the surface). A distribution of finite values of l (l≪L) is found with a predominance of k×1 (single k-mers) and k×k domains. The distribution is the same in each lattice direction, confirming that at high density the adsorbed phase goes to a state with mixed orientations and no orientational preference. An order parameter measuring the number of k×k domains in the adsorbed layer is introduced.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Rev E Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Argentina País de publicação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Rev E Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Argentina País de publicação: Estados Unidos