Raw data for: Molecular-weight Loss and Hydrogen-Bond Disruption in PA1012-b-PTMG Thermoplastic Polyamide Elastomer during Hot Acidic Aging: From Chain Scission to Mechanical Failure
Description
This dataset contains the raw experimental data underlying the study on the degradation mechanism of PA1012-b-PTMG thermoplastic polyamide elastomer (TPAE) under hot acidic, alkaline, saline, aqueous, and ethanol environments. The data were collected to establish a multi-scale correlation between molecular degradation and macroscopic property loss, with particular emphasis on distinguishing reversible solvent effects from irreversible acid-catalyzed hydrolysis. Key findings supported by this dataset include: (i) gel permeation chromatography (GPC) evidence of irreversible chain scission (Mn decreased by 54.3 % after 3 mol L⁻¹ HCl at 80 °C for 24 h); (ii) Fourier-transform infrared (FTIR) spectral shifts in amide-associated regions indicating hydrogen-bond disruption; (iii) tensile and tribological property deterioration; and (iv) liquid-uptake measurements differentiating physical swelling from chemical degradation.
Files
Steps to reproduce
3. Data Types and File List All data files are organized by characterization technique: · GPC/ — Original chromatograms (dW/dLogM vs. LogM) and molecular-weight distribution data for TPAE and neat PA1012 before and after hot-HCl treatment. Files include raw detector signals and calculated Mn, Mw, Mz, and PDI values. · FTIR/ — Original absorbance spectra (4000–400 cm⁻¹) of untreated and HCl-treated TPAE and neat PA1012, acquired at 4 cm⁻¹ resolution with 32 scans. Data provided as .csv and original instrument format. · Tensile/ — Stress-strain raw data (stress vs. strain curves) for TPAE specimens immersed in HCl, NaOH, NaCl, ethanol, and deionized water at room temperature and 80 °C. Includes individual replicate curves and averaged values. · Tribology_SEM/ — High-resolution SEM micrographs of worn surfaces after DIN abrasion testing, including untreated, room-temperature NaOH-immersed, room-temperature HCl-immersed, and 80 °C HCl-immersed specimens. · Liquid_Uptake/ — Gravimetric raw data (initial mass, post-immersion mass, calculated liquid-uptake percentage) for all tested media at 80 °C. · MD_Simulation/ — Input topology files, equilibrated trajectory snapshots, and analyzed data (hydrogen-bond numbers/lifetimes, radial distribution functions, radius of gyration) for simplified PA6/PTMG and PA1012 fragment models. 4. Research Methodology · Material: Commercial injection-molding-grade PA1012-b-PTMG pellets. · Immersion conditions: 24 h in 0.1 and 3 mol L⁻¹ HCl, NaOH, NaCl, anhydrous ethanol, and deionized water at room temperature and 80 °C. · Tribological testing: DIN abrasion testing (HY-8020) after 42 pre-wear and 84 formal cycles. · Mechanical testing: Uniaxial tensile testing (CMT4104) per GB/T 1040.2-2006, gauge length 99.4 mm, crosshead speed 500 mm min⁻¹. · Spectroscopy: FTIR (4000–400 cm⁻¹, 4 cm⁻¹ resolution, 32 scans) on thin films and KBr pellets. · Chromatography: GPC (Agilent, HFIP eluent, 40 °C, PMMA standards) for Mn, Mw, Mz, and dispersity. · Microscopy: FE-SEM (10 kV, 8 mm working distance) with gold sputter coating. · Simulation: All-atom MD (GROMACS 2020.6, GAFF, RESP charges) in pure water, HCl, and NaOH model environments at 300 K for 10 ns. 5. Usage Notes • GPC molecular weights are relative values calibrated against narrow-dispersity PMMA standards in HFIP containing 0.05 mol L⁻¹ sodium trifluoroacetate. • FTIR spectra of HCl-treated samples were acquired from powdered specimens prepared as KBr pellets; untreated samples were measured as thin films. • MD simulations employed non-reactive classical force fields (GAFF) and are restricted to examining qualitative trends in noncovalent interactions; they do not model proton transfer, amide protonation, or hydrolysis. • Liquid-uptake values represent net gravimetric change after immersion and blotting; they do not independently resolve absorbed liquid, extractable-material loss, or concurrent hydrolysis-induced mass changes.