Search Results (2,530)

A series of CO₂-based thermoplastic polyurethanes (TPUs) were prepared using CO₂-based poly(polycarbonate) diol (PPCDL), 4,4′-methylenebis (cyclohexyl isocyanate) (HMDI), and polypropylene glycol (PPG and 1,4-butanediol (BDO) as the raw materials. The mechanical, thermal, optical, and barrier properties shape memory behaviors, while biocompatibility and degradation behaviors of the CO₂-based TPUs are also systematically investigated. All the synthesized TPUs are highly transparent amorphous polymers, with one glass transition temperature at ~15–45 °C varying with hard segment content and soft segment composition. When PPG is incorporated into the soft segments, the resultant TPUs exhibit excellent self-healing and shape memory performances with the average shape fixity ratio and shape recovery ratio as high as 98.9% and 88.3%, respectively. Furthermore, the CO₂-based TPUs also show superior water vapor permeability resistance, good biocompatibility, and good biodegradation properties, demonstrating their pretty competitive potential in the polyurethane industry applications. Full article

Atmospheric plasma jets generated from air or nitrogen using commercial sources with relatively high energy densities are commonly used for industrial applications related to surface treatments, especially to increase the wettability of polymers or to deposit thin films. The heat fluxes to which the substrates are subjected are typically in the order of 100–300 W/cm², depending on the treatment conditions. The temperature rise in the treated polymer substrates can have critical consequences, such as a change in the surface crystallinity or even the surface degradation of the materials. In this work, we report the phase transitions of two semicrystalline industrial-grade polymer resins reinforced with glass fibers, namely polyphenylene sulfide (PPS) and polyphthalamide (PPA), subjected to plasma treatments, as well as the modeling of the associated heat transfer phenomena using COMSOL Multiphysics. Depending on the treatment time, the surface of PPS becomes more amorphous, while PPA becomes more crystalline. These results show that the thermal history of the materials must be considered when implementing surface engineering by this type of plasma discharge. Full article

Ti-based bulk metallic glass composites (BMGMCs) containing an in situ formed metastable β phase normally exhibit enhanced plasticity attributed to induced phase transformation or twinning. However, the underlying deformation micromechanism remains controversial. This study investigates a novel deformation mechanism of Ti-based BMGMCs with a composition of Ti_42.3Zr₂₈Cu_8.3Nb_4.7Ni_1.7Be₁₅ (at%). The microstructures after tension were analyzed using advanced electron microscopy. The dendrites were homogeneously distributed in the glassy matrix with a volume fraction of 55 ± 2% and a size of 1~5 μm. The BMGMCs deformed in a serrated manner with a fracture strength (σ_f) of ~1710 MPa and a fracture strain of ~7.1%, accompanying strain hardening. The plastic deformation beyond yielding was achieved by a synergistic action, which includes shear banding, localized amorphization and a localized BCC (β-Ti) to HCP (α-Ti) structural transition. The localized amorphization was caused by high local strain rates during shear band extension from the amorphous matrix to the crystalline reinforcements. The localized structural transition from BCC to HCP resulted from accumulating concentrated stress during deformation. The synergistic action enriches our understanding of the deformation mechanism of Ti-based BMGMCs and also sheds light on material design and performance improvement. Full article

We have investigated the influence of the relative proportions of glass formers in a series of lithium alumino-borosilicate glasses with respect to electrical conductivity (σ) and glass transition temperature (T_g) as functions of glass structure, as determined using Raman spectroscopy. The ternary lithium alumino-borate glass exhibits the highest σ and lowest T_g among all the compositions of the glass series, 30Li₂O•3Al₂O₃• (67−x) B₂O₃•xSiO₂. However, as B₂O₃ is replaced by SiO₂, a shallow minimum in σ, as well as a shallow maximum in T_g, are observed near x = 27, where the Raman spectra indicate that isolated diborate/tetraborate/orthoborate groups are being progressively replaced by danburite/reedmergnerite-like borosilicate network units. Overall, as the glasses become silica-rich, σ is minimized, while T_g is maximized. In general, these findings show correlations among T_g (sensitive to network polymerization), σ (proportional to ionic mobility), and the different borate and silicate glass structural units as determined using Raman spectroscopy. Full article

The purpose of this study was to obtain information on the influence of the size factor on the climatic aging of circular fiber plastics produced by pultrusion. The kinetics of moisture transfer was obtained in humidification and drying modes at 60 °C in samples of epoxy basalt fiber reinforcement bars: after 28 months of exposure in the extremely cold climate of Yakutsk and 30 months of exposure in the moderately warm climate of Gelendzhik. It was shown that the 2D Langmuir model adequately describes the kinetics. The diffusion coefficients in the reinforcement direction for bars with diameters of 6, 8, 10, 16 and 20 mm turned out to be significantly higher than in the radial direction. To clarify the aging mechanism of the bars and the tensile, compressive and bending strength, the coefficient of linear thermal expansion and the glass transition temperature of the epoxy matrix of the bars with a diameter of 6, 8 and 10 mm after 51 months of exposure in Yakutsk and 54 months of exposure in Gelendzhik were measured. It was shown that after climatic exposure, the deformability of the bars decreased with increasing diameter of the bar; the glass transition temperature increased more significantly in the bar with a smaller diameter. In 6 mm diameter bars, the compressive and bending strength limits decreased by 10–25 % due to the plasticizing effect of moisture. With the same depth of moisture penetration into the volume of the samples, its effect on the strength of thin bars was significant, and for thick bars, it was insignificant. An increase in the glass transition temperature by 6 °C, associated with the additional curing of the polymer matrix, occurred in the surface layer of the epoxy basalt fiber reinforcement bars and was revealed in bars with a smaller diameter. Full article

Although in general ions are not able to migrate in the solid-state position due to rigid skeletal structure, in some solid electrolytes with a low energy barrier and high ionic conductivities, these ion transition can occur. In this work, we considered several solid electrolytes including lithium phosphorus oxy-nitride (LIPON), a lithium super-ionic conductor (SILICON), and thio-LISICON. For the fabrication and characterization of the solid electrolyte’s fabrication, we used a single-step ball milling (SSBM) procedure. Through this research on all-solid-state rechargeable lithium-ion batteries, our target is to discuss solving several problems in solid LIBs that have recently escalated due to raised concerns relating to safety hazards such as solvent leakage and the flammability of the liquid electrolytes used for commercial LIBs. Through this research, we tested the conductivity amounts of various substrates containing amorphous glass, SSBM, and glass-ceramic samples. Obviously, the SSBM glass-ceramics increased the conductivity, and we also found that the values for conductivity attained by SSBM were higher than those values for glass-ceramics. Using an SSBM technique, silicon nanoparticles were used as an anode material and it was found that the charge and discharge curves in the battery cell cycled between 0.009 and 1.45 V versus Li⁺/Li at a current density of 210 mA g⁻¹ at room temperature. Since high resistance causes degradation between the cathode material (LiCoO₂) and the solid electrolyte, we added GeS2 and SiS₂ to the Li₂S-P₂S₅ system to obtain higher conductivities and better stability of the electrode–electrolyte interface. Full article

The bisphenol A-type phthalonitrile (BAPH) was blended with the classic epoxy system E51/DDS to prepare the epoxy/phthalonitrile thermoset. The curing kinetics were investigated by differential scanning calorimetry (DSC) using the isoconversional principle, and the average activation energy (E_α) of the E51/DDS curing reaction was found to decrease from 87 kJ/mol to 68.6 kJ/mol. Combining the results of the rheological study, the promoting effect of phthalonitrile on the crosslink of epoxy/amine is confirmed. The curing reaction of the blended resin was characterized using FTIR, and the results showed that BAPH could react with DDS. The thermal behaviors of the thermosets were investigated via DMA and TGA. The glass transition temperature (T_g) is found to increase from 181 °C to 195 °C. The char yield increases from 16% to 59.6% at 800 °C in a N₂ atmosphere, which is higher than the calculated value based on the proportional principle. The AFM phase images show that there is no phase separation in the cured thermoset. The results imply that the cured epoxy/amine/phthalonitrile blend is probably a kind of copolymer. The real-time TG-MS indicated that the pyrolysis of the thermoset can be divided into two relatively independent stages, which can be assigned to the cleavage of the E51/DDS network, and the phthalocyanine/triazine/isoindoline, respectively. Full article

To comprehensively understand the impact of various environmental factors on the self-healing process of graphene-modified asphalt, this study employs molecular dynamics simulation methods to investigate the effects of aging degree (unaged, short-term aged, long-term aged), asphalt type (base asphalt, graphene-modified asphalt), healing temperature (20 °C, 25 °C, 30 °C), and damage degree (5 Å, 10 Å, 15 Å) on the self-healing performance of asphalt. The validity of the established asphalt molecular models was verified based on four physical quantities: density, radial distribution function analysis, glass transition temperature, and cohesive energy density. The simulated healing time for the asphalt crack model was set to 200 ps. The following conclusions were drawn based on the changes in density, mean square displacement, and diffusion coefficient during the simulated healing process under different influencing factors: Dehydrogenation and oxidation of asphalt molecules during the aging process hinder molecular migration within the asphalt crack model, resulting in poorer self-healing performance. As the service life increases, the decline in the healing performance of graphene-modified asphalt is slower than that of base asphalt, indicating that graphene-modified asphalt has stronger anti-aging properties. When the vacuum layer in the asphalt crack model is small, the changes in the diffusion coefficient are less pronounced. As the crack width increases, the influence of various factors on the diffusion coefficient of the asphalt crack model becomes more significant. When the crack width is large, the self-healing effect of asphalt is more dependent on these influencing factors. Damage degree and oxidative aging have a more significant impact on the healing ability of graphene-modified asphalt than healing temperature. Full article

Polymer materials have garnered significant attention due to their exceptional mechanical properties and diverse industrial applications. Understanding the glass transition temperature (T_g) of polymers is critical to prevent operational failures at specific temperatures. Traditional methods for measuring T_g, such as differential scanning calorimetry (DSC) and dynamic mechanical analysis, while accurate, are often time-consuming, costly, and susceptible to inaccuracies due to random and uncertain factors. To address these limitations, the aim of the present study is to investigate the potential of Simplified Molecular Input Line Entry System (SMILES) as descriptors in simple machine learning models to predict T_g efficiently and reliably. Five models were utilized: k-nearest neighbors (KNNs), support vector regression (SVR), extreme gradient boosting (XGBoost), artificial neural network (ANN), and recurrent neural network (RNN). SMILES descriptors were converted into numerical data using either One Hot Encoding (OHE) or Natural Language Processing (NLP). The study found that SMILES inputs with fewer than 200 characters were inadequate for accurately describing compound structures, while inputs exceeding 200 characters diminished model performance due to the curse of dimensionality. The ANN model achieved the highest R² value of 0.79; however, the XGB model, with an R² value of 0.774, exhibited the highest stability and shorter training times compared to other models, making it the preferred choice for T_g prediction. The efficiency of the OHE method over NLP was demonstrated by faster training times across the KNN, SVR, XGB, and ANN models. Validation of new polymer data showed the XGB model’s robustness, with an average prediction deviation of 9.76 from actual T_g values. These findings underscore the importance of optimizing SMILES conversion methods and model parameters to enhance prediction reliability. Future research should focus on improving model accuracy and generalizability by incorporating additional features and advanced techniques. This study contributes to the development of efficient and reliable predictive models for polymer properties, facilitating the design and application of new polymer materials. Full article

The yielding transition, structural relaxation, and mechanical properties of metallic glasses subjected to repeated loading are examined using molecular dynamics simulations. We consider a poorly annealed Cu-Zr amorphous alloy periodically deformed in a wide range of strain amplitudes at room temperature. It is found that low-amplitude cyclic loading leads to a logarithmic decay of the potential energy, and lower energy states are attained when the strain amplitude approaches a critical point from below. Moreover, the potential energy after several thousand loading cycles is a linear function of the peak value of the stress overshoot during startup continuous shear deformation of the annealed sample. We show that the process of structural relaxation involves collective, irreversible rearrangements of groups of atoms whose spatial extent is most pronounced at the initial stage of loading and at higher strain amplitudes. At the critical amplitude, the glass becomes mechanically annealed for a number of transient cycles and then yields via the formation of a shear band. The yielding transition is clearly marked by abrupt changes in the potential energy, storage modulus, and fraction of atoms with large nonaffine displacements. Full article

This study investigates the enhancement of polylactic acid (PLA) properties through the incorporation of graphene nanoplatelets (GNPs) and carbon black (CB) for applications in 3D printing and injection molding. The research reveals that GNPs and CB improve the electrical conductivity of PLA, although conductivity remains within the insulating range, even with up to 10% wt of nanoadditives. Mechanical characterization shows that nanoparticle addition decreases tensile strength due to stress concentration effects, while dispersants like polyethylene glycol enhance ductility and flexibility. This study compares the properties of materials processed by injection molding and 3D printing, noting that injection molding yields isotropic properties, resulting in better mechanical properties. Thermal analysis indicates that GNPs and CB influence the crystallization behavior of PLA with small changes in the melting behavior. Dynamic Mechanical Thermal Analysis (DMTA) results show how the glass transition temperature and crystallization behavior fluctuate. Overall, the incorporation of nanoadditives into PLA holds potential for enhanced performance in specific applications, though achieving optimal conductivity, mechanical strength, and thermal properties requires careful optimization of nanoparticle type, concentration, and dispersion methods. Full article

For probing the structure–property relationships of the polyurea elastomers, we synthesize the siloxane polyurea copolymer elastomer by using two aminopropyl-terminated polysiloxane monomers with low and high number-average molecular weight (M_n), i.e., L-30D and H-130D. To study the influence of the copolymer structures on the film properties, these films are analyzed to obtain the tensile performance, UV-vis spectra, cross-sectional topographies, and glass transition temperature (T_g). The two synthetic thermoplastic elastomer films are characterized by transparency, ductility, and the T_g of the hard domains, depending on the reacting compositions. Furthermore, the film elasticity behavior is studied by the strain recovery and cyclic tensile test, and then, the linear fitting of the tensile data is used to describe the film elasticity based on the Mooney–Rivlin model. Moreover, the temperature-dependent infrared (IR) spectra during heating and cooling are conducted to study the strength and recovery rate of the hydrogen bonding, respectively, and their influence on the film performance is further analyzed; the calculated M_n of the hard segment chains is correlated to the macroscopic recovery rate of the hydrogen bonding. These results can add deep insight to the structure–property relationships of the siloxane polyurea copolymer. Full article

A precise prediction of the cure-induced shrinkage of an epoxy resin is performed using a finite element simulation procedure for the material behaviour. A series of experiments investigating the cure shrinkage of the resin system has shown a variation in the measured cure-induced strains. The observed variation results from the thermal history during the pre-cure. A proposed complex thermal expansion model and a conventional chemical shrinkage model are utilised to predict the cure shrinkage observed with finite element simulations. The thermal expansion model is fitted to measured data and considers material effects such as the glass transition temperature and the evolution of the expansion with the degree of cure. The simulations accurately capture the exothermal heat release from the resin and the cure-induced strains across various temperature profiles. The simulations follow the experimentally observed behaviour. The simulation predictions achieve good accuracy with 2–6% discrepancy compared with the experimentally measured shrinkage over a wide range of cure profiles. Demonstrating that the proposed complex thermal expansion model affects the potential to minimise the shrinkage of the studied epoxy resin. A recommendation of material parameters necessary to accurately determine cure shrinkage is listed. These parameters are required to predict cure shrinkage, allow for possible minimisation, and optimise cure profiles for the investigated resin system. Furthermore, in a study where the resin movement is restrained and therefore able to build up residual stresses, these parameters can describe the cure contribution of the residual stresses in a component. Full article

The molecular dynamics, with an emphasis on the calorimetric and dynamic glass transitions, of non-isocyanate polyhydroxyurethanes (PHUs) produced by the equimolar polyaddition of polyether-based dicyclic carbonates (P-CCs) and various short diamines was studied. The diamine component consisted of a short aliphatic diamine (1,4-diaminobutane, DAB) and a more complex ‘characteristic’ diamine. The study was conducted to investigate (i) the chemical structure of the characteristic amine, (ii) its molar ratio, and (iii) the structure and molar mass of the P-CC. Infrared spectroscopy, differential scanning calorimetry, and broadband dielectric spectroscopy were employed. The P-CC, constituting the bulk of the systems, was the most crucial component for the glass transition. The characteristic amine influenced the glass transition as a result of its bulky structure, but also presumably as a result of the introduction of free volume and the formation of hydrogen bonds. The dynamic glass transition (α relaxation) trace in the Arrhenius plots showed a subtle change at a certain temperature that merits further study in the future. The charge mobility was fully coupled with the molecular mobility, as evidenced by dc conductivity being directly proportional to the characteristic frequency of α relaxation. The fluctuation in carbonyl units (β relaxation) was mildly affected by changes in their immediate environment. Full article

This study focuses on enhancing the thermal properties and shape recovery performance of shape memory polymers (SMPs) through the application of carbon-based fillers. Single and mixed fillers were used to investigate their effects on the glass transition temperature (T_g), thermal conductivity, and shape recovery performance. The interaction among the three-dimensional (3D) structures of mixed fillers played a crucial role in enhancing the properties of the SMP. These interactions facilitated efficient heat transfer pathways and conserved strain energy. The application of mixed fillers resulted in substantial improvements, demonstrating a remarkable 290.37% increase in thermal conductivity for SMPCs containing 60 μm carbon fiber (CF) 10 wt% + graphite 20 wt% and a 60.99% reduction in shape recovery time for SMPCs containing CF 2.5 wt% + graphite 2.5 wt%. At a content of 15 wt%, a higher graphite content compared to CF improved the thermal conductivity by 37.42% and reduced the shape recovery time by 6.98%. The findings demonstrate that the application of mixed fillers, especially those with high graphite content, is effective in improving the thermal properties and shape recovery performance of SMPs. By using mixed fillers with high graphite content, the performance of the SMP showed significant improvement in situations where fast response times were required. Full article