Lithographic Crystallinity Regulation in Additive Fabrication of Thermoplastics (CRAFT)
Data files
Dec 16, 2025 version files 683.90 MB
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molecular_coordinates_and_run_output_files.zip
683.89 MB
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README.md
1.75 KB
Abstract
For semicrystalline polyolefin thermoplastics, the balance between interconnected ordered crystalline and disordered amorphous regions is paramount to their performance and processability. However, contemporary manufacturing strategies, from injection molding to 3D printing, result in monolithic objects, unable to spatially encode crystallinity. We present the discovery of a light-based approach for fabricating mechanically robust polyolefin thermoplastics with microscopic control over crystallinity in 3D space. We unveil that light dosage governs polymer stereochemistry, giving access to a continuum of materials, from strong, rigid plastics, like HDPE, to more extensible materials akin to LDPE, all at the flick of a switch. Applying this finding to lithographic grayscale 3D-printing in a process we term CRAFT for Crystallinity Regulation in Additive Fabrication of Thermoplastics results in rapid multimaterial fabrication of high-fidelity objects.
Dataset DOI: 10.5061/dryad.9ghx3ffxk
Description of the data and file structure
Optimized coordinates and output files from computational analysis (e.g., UV-Vis absorption spectra, geometries, frequencies, and excited state dynamics) of molecules related to photo-induced ring-opening metathesis polymerization using photosensitizers.
Files and variables
File: molecular_coordinates_and_run_output_files.zip
Molecules studies have been separated into 5 categories: Organics, Oxygen, Ruthenium (Ru), Sensitizers, and Standard (control). The species found in these folders are listed below.
- Organics: Alkylidene, Camphorquinone (CQ), Ethyl 4-(dimethylamino)benzoate (EDAB), Isopropylthioxanthone (ITX), and a generic Norbornene
- Oxygen: Decomposed catalytic species
- Ru: HeatMet and various energy states
- Sensitizers: Photosensitizers used in this study
- Standard files for sanity checks
Each folder for molecules contains the model used (folder name), the molecular coordinates (.xyz file) and an output file that contains the computational analysis. Larger molecules, such as the Ruthenium catalyst have several folders labeled according to the energy state (S0, S1, etc.) or the element used as the coordinate origin (e.g., Ru-C_scan_S is scanning the Ruthenium Carbon bond in the singlet energy state).
The folder labeled DHF_species holds the coordinates and output files related to the Ruthenium catalyst binding to the various molecules in the organics folder. Each file in DHF-species is labeled Heatmet_[organic molecule] to specify which organic molecule is characterized.