Influence of the Periodic Boundary Conditions on the Fluid Structure and on the Thermodynamic Properties Computed from the Molecular Simulations (Record no. 187843)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02341nab a2200193 4500 |
| 008 - CÓDIGOS DE INFORMACIÓN DE LONGITUD FIJA - INFORMACIÓN GENERAL | |
| Campo de control de longitud fija | 260224s2012 xxu ing |
| 041 ## - IDIOMA | |
| Idioma | Inglés |
| 245 00 - TITULO | |
| Título | Influence of the Periodic Boundary Conditions on the Fluid Structure and on the Thermodynamic Properties Computed from the Molecular Simulations |
| 260 ## - PUBLICACION, DISTRIBUCION, ETC | |
| Lugar de publicación, distribución, etc. | |
| Nombre de publicador, distribuidor, etc. | |
| Fecha de publicación, distribución, etc. | sept./oct. 2012 |
| 270 ## - FECHA DE CARGA | |
| Fecha de carga | 08/08/2013 ; 08/08/2013 |
| 300 ## - DESCRIPCION FISICA | |
| Otra extensión | 8 p. ; 271-279 |
| 520 ## - RESUMEN, ETC | |
| Resumen | Traducción del resúmen del autor: The components of pair distribution function in different directions with respect to the coordinate system defined by the simulation box are determined for Lennard-Jones fluid simulated using the Monte Carlo technique in cubic boxes of various size. The approach of Pratt and Haan is employed to analyze the distortion of isotropic fluid structure due to the periodic boundary conditions and qualitative agreement is found between the theoretical and simulated course of particular angular components of distribution function. The relation between the anisotropy of correlation functions and the system size dependency of residual energy and compressibility factor is analyzed. The finite size effects become significantly pronounced in systems with size lower than 5 particle diameters, especially if the length of the box-edge is equal to a non-integer multiple of molecular diameter. With increasing temperature the implicit finite size effects on fluid structure as well as on the thermodynamic properties become less important. The primary cause of the structure deformation lies in the short-range interparticle correlations and the long-range interactions are not important; therefore, the implicit finite size effects influence all kinds of atomistic simulations, including those using the interactions of finite range and in the molecular dynamics simulations. However, at present the simulated systems are usually of sufficiently large size and ignoring the implicit finite size does not lead to serious problems, except for the determination of surface properties using the inhomogeneous simulations which are more sensitive to the lateral dimension of simulation box. |
| 581 ## - ESTADO DE COLECCIÓN | |
| Estado de colección | 2 |
| 773 0# - CORRECCIÓN | |
| Título | Oil and Gas Science and Technology |
| Partes relacionadas | 68 |
| 942 ## - DESC. DE MATERIAL | |
| Tipo de item KOHA | Artículo de Revista |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Janecek, J. |
| 9 (RLIN) | 53417 |
| Biblioteca propietaria | Biblioteca actual | Fecha de adquisición | Inventario | Total de préstamos | Inventario | Fecha de carga | Tipo de item KOHA |
|---|---|---|---|---|---|---|---|
| Biblioteca Alejandro Angel Bulgheroni | Biblioteca Alejandro Angel Bulgheroni | 06/03/2026 | 200059995 | 200059995 | 06/03/2026 | Artículo de Revista |
