Dataset for configurational entropy of a finite number of dumbbells close to a wall
DOI10.5281/zenodo.5799710Zenodo5799710MaRDI QIDQ6696829FDOQ6696829
Dataset published at Zenodo repository.
Publication date: 22 December 2021
Copyright license: Creative Commons Attribution 4.0 International
Introduction: Dataset from numerical simulations to quantify the reduction in configurational entropy of dumbbells due to the presence of a wall, as developed and described in detail in the paper Markus Htter: Configurational entropy of a finite number of dumbbells close to a wall. Eur. Phys. J. E, 45(1): 6 (19 pages), 2022. DOI: 10.1140/epje/s10189-022-00160-y WWW: https://doi.org/10.1140/epje/s10189-022-00160-y which should be cited whenever this dataset is used. The data compiled here is the basis for figures 5, 6, and 9 in that paper. Format: The files are provided in plain-text format (ascii). Filenames: The nomenclature for the filenames follows the following scheme: data-normal-Lone{L1}-Ltwo{L2}-N{N}-{method}-{timestamp}.txt where (see the original paper for details) {L1} and {L2} specify the confining slab, {N} denotes the number of dumbbells, and {method} is either SPLIT (for the data presented in figures 5 and 6) or WangLandau-MERGED (for the data presented in figure 9). File content: Each datafile contains 8 headerlines, in which the values of L1, L2, and N are repeated, and furthermore the following quantities are specified: nsteps is the total number of steps for the random sampling; clow = (4*L1^2)/N; cupp = 4*L2^2. After these headerlines, the data is presented in tab-delimited columns, as follows for the SPLIT-files: column 1: conformation value (mid-bin position) column 2: number of successful placings in that bin (i.e., compatible with wall confinement) column 3: number of attempted placings in that bin column 4: (not used) (where the ratio of column 2 to column 3 gives the partition coefficient), whereas for the WangLandau-MERGED-files the columns represent the following: column 1: conformation value (mid-bin position) column 2: natural logarithm of the partition coefficient Details are explained in the paper mentioned above.
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