Active textiles move in confined areas dataset

Dataset Overview

This dataset contains molecular dynamics simulation inputs/outputs and physical experiment recordings for bobbin lace patterns studied for their pore contraction behaviour under selective yarn fixing.

Directory Structure

The repository is organized into three main directories:

• lammps_data/: Contains LAMMPS input files, specifically the particle mesh, with one file provided per pattern.

• simulations/: Contains the molecular dynamics simulation results, organized with one subfolder per pattern (Pattern_{ID}/). Each subfolder includes:

  • Trajectories (*.lammpstrj) for stabilisation and each individual contraction step.

  • LAMMPS run logs (*.log).

  • Restart files generated after stabilisation (sim1.restart).

  • A plots/ directory containing time-series data for pore geometry (*_holes.json) and yarn contraction (*_yarn_lengths.json), combined analysis outputs, relative pore area changes, area distributions, histograms, and yarn length evolution plots.

• textile samples/: Contains data from the physical experiments.

  • Folders named {ID}-{n} {date}/ contain data for one lace sample each, where ID is the pattern and n is the replicate number. These folders hold contraction videos (*.MOV), before-and-after photographs (DSC_*.JPG), and a plots/ subfolder with identical analysis outputs to those found in the simulations.

  • Folders knit_{date}/ and weave_{date}/ contain reference knitted (article label: K) and woven (article label: W) samples.

  • The images_tools/ directory contains photographs of the experimental equipment used.

Pattern Naming Conventions

Two naming systems are utilized across the dataset files. The article labels organize the patterns by their structural family: Knit (K), Woven (W), Square (S1-S2), Diamond (D1-D7), Hexa (H1), Rose (R1-R13), and Spruce (Sp1). The pattern IDs found in the file and folder names correspond directly to the numbering used in the reference bobbin lace pattern book: Uta Ulrich, Gründe mit System (2011).

Key Variants and Exceptions:

• R12 (Rose-12) variants: The variant 3051_1t employs a 4-step contraction sequence ([[1],[3],[1,2],[1,2,3,4,5,6,7,8]]). The variant 3051v2 utilizes a 2-step sequence ([[1,2],[1,2,3,4,5,6,7,8]]). Three physical replicates for these variants are available under textile samples/3051/.

• Physical samples located in textile samples/2003-01/ and textile samples/3110-10/ are included in the repository but were not used in the article simulations.

Simulation File Naming

LAMMPS data and trajectory files follow this specific naming convention: pattern{ID}_{dist}_{mass}_{threshold}_{ks}_{kb}[_contract_fix_{yarns}]

• dist: Particle spacing in simulation units (Value: 0.25).

• mass: Particle mass (Value: 1.0).

• threshold: Contact force threshold (Value: 0.0).

• ks: Stretching spring constant (Value: 30.0).

• kb: Bending stiffness (Value: 0.1).

• yarns: Underscore-separated IDs of the yarns held fixed during contraction (e.g., 1_2_3_4).

Note: Files lacking the _contract_fix_* suffix represent the initial stabilisation runs. Each file with the _contract_fix_{yarns} suffix represents a subsequent contraction step.

Software and Visualization

Simulations were conducted using LAMMPS. To visualize the simulation trajectories using the free version of OVITO Basic, follow these steps:

1. Open the input file: Navigate to File → Open, and select the .data file for your desired pattern from the lammps_data/ directory.

2. Set the import format: When the LAMMPS Data File Import dialog appears, set the Atom style to bond and map the columns to atom-ID, molecule-ID, atom-type, x, y, z.

3. Adjust display sizes: In the Visual Elements panel, adjust the Particle Radius to 0.5 and the Bond Width to 1.0.

4. Load the trajectory: In the Pipeline panel, select Add modification... → Load Trajectory, and choose the corresponding .lammpstrj file from simulations/Pattern_{ID}/.

To observe the entire contraction protocol, load the stabilisation trajectory first (the file with no suffix), followed by the contraction step trajectories (_contract_fix_{yarns}.lammpstrj) in sequential order.