Dataset for configurational entropy of a finite number of dumbbells close to a wall

Dataset

Description

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 Hütter: 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 bincolumn 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
Date made available22 Dec 2021
PublisherZenodo

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