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| DOI | 10.1103/PHYSREVE.104.054136 | ||||
| Año | 2021 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
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 x 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 (0) 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 0 -> 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)]. 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 x 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 x 1 (single k-mers) and k x 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 x k domains in the adsorbed layer is introduced.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Marcelo Pasinetti, Pedro | Hombre |
UNIV NACL SAN LUIS - Argentina
Universidad Nacional de San Luis - Argentina |
| 2 | Ramirez-Pastor, A. J. | Hombre |
UNIV NACL SAN LUIS - Argentina
Universidad Nacional de San Luis - Argentina |
| 3 | VOGEL-MATAMALA, EUGENIO EMILIO | Hombre |
Universidad de La Frontera - Chile
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile |
| 4 | SARAVIA-CAMPOS, GONZALO | Hombre |
| Fuente |
|---|
| Consejo Nacional de Investigaciones Científicas y Técnicas |
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| Comisión Nacional de Investigación Científica y Tecnológica |
| FONDECYT (Chile) |
| Universidad Nacional de San Luis |
| CONICET (Argentina) |
| Universidad Nacional de San Luis (Argentina) |
| CEDENNA (Chile) |
| Centro para el Desarrollo de la Nanociencia y la Nanotecnologia |
| Agradecimiento |
|---|
| This work was supported in part by CONICET (Ar-gentina) under Project No. PIP 112-201101-00615; Univer-sidad Nacional de San Luis (Argentina) under Project No. 03-1920; and CEDENNA (Chile) under Contract No. Con-icyt AFB180001 and Fondecyt (Chile) under Contract No. 1190036. The numerical work was done using the BACO parallel cluster [94] located at the Instituto de Fisica Aplicada, Universidad Nacional de San Luis-CONICET, San Luis, Ar-gentina. |
| This work was supported in part by CONICET (Argentina) under Project No. PIP 112-201101-00615; Universidad Nacional de San Luis (Argentina) under Project No. 03-1920; and CEDENNA (Chile) under Contract No. Conicyt AFB180001 and Fondecyt (Chile) under Contract No. 1190036. The numerical work was done using the BACO parallel cluster located at the Instituto de Física Aplicada, Universidad Nacional de San Luis–CONICET, San Luis, Argentina. |