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| DOI | 10.1103/PHYSREVE.107.064126 | ||||
| Año | 2023 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
Combining Monte Carlo simulations and thermodynamic integration method, we study the configurational entropy per site of straight rigid rods of length k (k-mers) adsorbed on three-dimensional (3D) simple cubic lattices. The process is monitored by following the dependence of the lattice coverage θ on the chemical potential μ (adsorption isotherm). Then, we perform the integration of μ(θ) over θ to calculate the configurational entropy per site of the adsorbed phase s(k,θ) as a function of the coverage. Based on the behavior of the function s(k,θ), different phase diagrams are obtained according to the k values: k≤4, disordered phase; k=5,6, disordered and layered-disordered phases; and k≥7, disordered, nematic and layered-disordered phases. In the limit of θ→1 (full coverage), the configurational entropy per site is determined for values of k ranging between 2 and 8. For k≥6, MC data coincide (within the statistical uncertainty) with recent analytical predictions [D. Dhar and R. Rajesh, Phys. Rev. E 103, 042130 (2021)2470-004510.1103/PhysRevE.103.042130] for very large rods. This finding represents the first numerical validation of the expression obtained by Dhar and Rajesh for d-dimensional lattices with d>2. In addition, for k≥5, the values of s(k,θ→1) for simple cubic lattices are coincident with those values reported in [P. M. Pasinetti, Phys. Rev. E 104, 054136 (2021)2470-004510.1103/PhysRevE.104.054136] for two-dimensional (2D) square lattices. This is consistent with the picture that at high densities and k≥5, the layered-disordered phase is formed on the lattice. Under these conditions, the system breaks to 2D layers, and the adsorbed phase becomes essentially 2D. The 2D behavior of the fully covered lattice reinforces the conjecture that the large-k behavior of entropy per site is superuniversal, and holds on d-dimensional hypercubical lattices for all d≥2.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Marcelo Pasinetti, Pedro | Hombre |
Universidad Nacional de San Luis - Argentina
UNIV NACL SAN LUIS - Argentina |
| 2 | Ramirez-Pastor, A. J. | Hombre |
Universidad Nacional de San Luis - Argentina
UNIV NACL 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 |
| Fuente |
|---|
| Consejo Nacional de Investigaciones Científicas y Técnicas |
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| 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 |
| Universidad Nacional de San Luis-CONICET, San Luis, Argentina |
| Agradecimiento |
|---|
| This work was supported in part by CONICET (Argentina) under project number PIP 112-201101-00615; Universidad Nacional de San Luis (Argentina) under Project No. 03-1920; CEDENNA (Chile) under contract ANID AFB220001 and Fondecyt (Chile) under contract 1230055. The numerical work were done using the BACO parallel cluster located at Instituto de Física Aplicada, Universidad Nacional de San Luis-CONICET, San Luis, Argentina. |
| This work was supported in part by CONICET (Argentina) under project number PIP 112-201101-00615; Universidad Nacional de San Luis (Argentina) under Project No. 03- 1920; CEDENNA (Chile) under contract ANID AFB220001 and Fondecyt (Chile) under contract 1230055. The numerical work were done using the BACO parallel cluster [40] located at Instituto de Fisica Aplicada, Universidad Nacional de San Luis-CONICET, San Luis, Argentina. |