Frontiers in Computer Science

Fullerenes are a class of highly symmetric spherical carbon materials that have attracted significant attention in optoelectronic applications due to their excellent electron transport properties. However, the isotropy of their spherical structure often leads to disordered inter-sphere stacking in practical applications, limiting in-depth studies of their electron transport behavior. The successful fabrication of long-range ordered two-dimensional fullerene arrays has opened up new opportunities for exploring the structure–activity relationship in spatial charge transport. In this study, theoretical calculations were performed to analyze the effects of different periodic arrangements in two-dimensional fullerene arrays on electronic excitation and optical behavior. The results show that HLOPC60 exhibits a strong absorption peak at 1050 nm, while TLOPC60 displays prominent absorption features at 700 nm and 1300 nm, indicating that their electronic excitation characteristics are significantly influenced by the periodic structure. Additionally, analyses of orbital distribution and the spatial electron density reveal a close relationship between carrier transport and the structural topology. Quantitative studies further indicate that the interlayer interaction energies of the HLOPC60 and TLOPC60 arrangements are −105.65 kJ/mol and −135.25 kJ/mol, respectively. TLOPC60 also exhibits stronger dispersion interactions, leading to enhanced interlayer binding. These findings provide new insights into the structural regulation of fullerene materials and offer theoretical guidance for the design and synthesis of novel organic optoelectronic materials.

N-containing carbon-based materials have been employed with claimed improved performance as an adsorbent of acidic molecules, volatile organic compounds (VOC), and metallic ions; catalyst; electrocatalyst; and supercapacitor. In this context, the present work provides valuable insights into the preparation of N-doped activated carbons (ACs) by thermal treatment in NH3 atmosphere (ammonization). A commercial AC was submitted to two kinds of pretreatment: (i) reflux with dilute HNO3; (ii) thermal treatment up to 800 °C in inert atmosphere. The original and modified ACs were subjected to ammonization up to different temperatures. ACs with N content up to ~8% were achieved. Nevertheless, the amount and type of inserted nitrogen depended on ammonization temperature and surface composition of the starting material. Remarkably, oxygenated acidic groups on the surface of the starting material favored nitrogen insertion at low temperatures, with formation of mostly aliphatic (amines, imides, and lactams), pyridinic, and pyrrolic nitrogens. In turn, high temperatures provoked the decomposition of labile aliphatic functions. Therefore, the AC prepared from the sample pre-treated with HNO3, which had the highest content of oxygenated acidic groups among the materials submitted to ammonization, presented the highest N content after ammonization up to 400 °C but the lowest content after ammonization up to 800 °C.

This study investigates the potential of graphene-based additives to improve the mechanical properties of compacted soil mixtures in rammed-earth construction, contributing to the development of environmentally friendly building materials. Two distinct soils were selected, combined with sand at optimized ratios, and treated with varying concentrations of a graphene liquid solution and a graphene-based paste (0.001, 0.005, 0.01, 0.05, and 0.1 wt.% relative to the soil-sand proportion). The effects of these additives were analyzed using the modified Proctor compaction and unconfined compressive strength (UCS) tests, focusing on parameters such as optimum water content (OWC), maximum dry density (MDD), maximum strength (qu), and stiffness modulus (E). The results demonstrated that graphene’s influence on compaction behavior and mechanical performance depends strongly on the soil composition, with minimal variation between additive types. In finer soil mixtures, graphene disrupted particle packing, increased water demand, and reduced strength. In silt–sandy mixtures, graphene’s hydrophobicity and limited interaction with fines decreased water absorption and preserved density but likewise led to diminished strength. Conclusions from the experiments suggest a possible interaction between graphene, soil’s finer fraction, and potentially the swelling and non-swelling clay minerals, providing insights into the complex interplay between soil properties.

Enzymes play a vital role in various industrial sectors and are essential components of many products. Hybrid enzyme-polymeric capsules were developed using polysulfone-activated carbon capsules as scaffolds. The polysulfone-activated carbon capsules with an average diameter of 2.55 mm were fabricated by applying a phase inversion precipitation method. An increase in the amount of immobilized enzymes was observed with growth of activated carbon amount in polysulfone matrix. Enzyme immobilization was confirmed by the Bradford method, while Viscozyme® L activity in carboxymethyl cellulose hydrolysis to glucose was measured by the Reducing Sugar DNS method. The recycling of the hybrid Viscozyme® L-polysulfone/activated carbon capsules, and their reuse for subsequent cellulose hydrolysis was investigated and demonstrated repeatability of results.

This study focuses on fabricating flexible multi-junction diodes using carbon nanotubes (CNTs) as the base material, employing doping engineering and recrystallization-driven thermal diffusion techniques to enhance optoelectronic and thermoelectric properties. N-type CNTs are synthesized through ammonia doping and combined with intrinsic P-type CNTs to create PN multi-junction “buckypaper”. Post-diffusion processes improve junction crystallinity and doping gradients, significantly boosting the rectification ratio and optoelectronic and thermoelectric response. The device follows the superposition principle, achieving notable increases in thermoelectric and photovoltaic outputs, with the Seebeck coefficient rising from 5.7 μV/K to 24.4 μV/K. This study underscores the potential of flexible carbon-based devices for energy harvesting applications and advancing optoelectronic and thermoelectric systems.

Nanoparticles with aerodynamic diameters of less than 100 nm pose serious problems to human health due to their small size and large surface area. Despite continuous progress in materials science to develop air remediation technologies, efficient nanoparticle filtration has appeared to be challenging. This study showcases the great promise of MXene-coated polyester textiles to efficiently filter nanoparticles, achieving a high efficiency of ~90% within the 15–30 nm range. Using alkaline earth metal ions to assist textile coating drastically improves the filter performance by ca. 25%, with the structure–property relationship thoroughly assessed by electron microscopy and X-ray computed tomography. Such techniques confirm metal ions’ crucial role in obtaining fully coated and impregnated textiles, which increases tortuosity and structural features that boost the ultimate filtration efficiency. Our work provides a novel perspective on using MXene textiles for nanoparticle filtration, presenting a viable alternative to produce high-performance air filters for real-world applications.

A series of single-walled carbon nanotube/titanium dioxide (SWCNTs/TiO2) composites were prepared by the incorporation of various concentrations (0, 5, 10, 20 V.%) of SWCNTs in TiO2. The prepared solutions were successfully formed on silicon and quartz substrates using the sol–gel spin-coating approach at 600 °C in ambient air. The X-ray diffraction method was used to investigate the structure of the samples. The absorbance and transmittance data of the samples were measured using a UV–vis spectrophotometer. Through the analysis of these data, both the linear and nonlinear optical properties of the samples were examined. Wemple–DiDomenico’s single-oscillator model was used to calculate the single-oscillator energy and dispersion energy. Finally, all samples’ photocatalytic performance was studied by the photodegradation of methylene blue (MB) in an aqueous solution under UV irradiation. It is found that the photocatalytic efficiency increases when increasing the SWCNT content. This research offers a new perspective for the creation of new photocatalysts for environmental applications.

In this work, we report some surprisingly interesting results in our pursuit to improve the photoluminescent emission of Carbon Dots (CDs) prepared from various precursors. By simply replacing the regular water with deuterium oxide (D2O) as a dispersion medium, the emission intensity and the subsequent quantum efficiency of the radiative processes could be markedly enhanced. The present study was performed on our previous reported works related to CDs; in each case, the preparation path was maintained accordingly. For each type of CD, the emission intensity and the absolute photoluminescence quantum yield (PLQY) were highly improved, with, in certain cases, more-than-doubled values being recorded and the gain in performance being easily noticeable with the naked eye even in plain daylight. For each type of CD dispersed in regular water and heavy water, respectively, the photoluminescent properties were thoroughly investigated through Steady State, lifetime, and absolute PLQY. To further elucidate the mechanism involved in the photoluminescence intensity enhancement, samples of D2O and H2O dispersed CDs were embedded in a crosslinked Poly(acrylic acid) polymer matrix. The investigations revealed the major influence of the deuterium oxide dispersion medium over the PL emission properties of the investigated CDs.

Graphene/CNT layers were deposited onto platinum electrodes of an interdigitated sensor using radio-frequency magnetron sputtering. The graphene/CNTs were synthesized in an Argon atmosphere at a pressure of (2 × 10−2–5 × 10−3) mbar, with the substrate maintained at 300 °C either through continuous heating with an electronically controlled heater or by applying a −200 V bias using a direct current power supply throughout the deposition process. The study compares the surface morphology, carbon atom arrangement within the layer volumes, and electrical properties of the films as influenced by the different methods of substrate heating. X-ray diffraction and Raman spectroscopy confirmed the formation of CNTs within the graphene matrix. Additionally, scanning electron microscopy revealed that the carbon nanotubes are aligned and organized into cluster-like structure. The graphene/CNT layers produced at higher pressures present exponential I–V characteristics that ascertain the semiconducting character of the layers and their suitability for applications in gas sensing.

Starting from the COVID-19 pandemic in early 2020, billions of personal protective equipment (PPE), mainly face masks (FMs), are reported to be worn and thrown away every month worldwide. Most of the waste winds up in landfills and undergoes an incineration process after being released into the environment. This could pose a significant risk and long-term effects to both human health and ecology due to the tremendous amount of non-biodegradable substances in the PPE waste. Consequently, alternative approaches for recycling PPE waste are imperatively needed to lessen the harmful effects of PPE waste. The current recycling methods facilitate the conventional treatment of waste, and most of it results in materials with decreased values for their characteristics. Thus, it is crucial to create efficient and environmentally friendly methods for recycling FMs and other PPE waste into products with added value, such as high-quality carbon materials. This paper reviews and focuses on the techniques for recycling PPE waste that are both economically viable and beneficial to the environment through carbonization technology, which transforms PPE waste into highly valuable carbon materials, as well as exploring the possible utilization of these materials for energy storage applications. In conclusion, this paper provides copious knowledge and information regarding PPE waste-derived carbon-based materials that would benefit potential green energy research.

Using the Monte Carlo technique via CORAL-2024 software, models of aromatic substance adsorption on multi-walled nanotubes were constructed. Possible mechanistic interpretations of such models and the corresponding applicability domains were investigated. In constructing the models, criteria of the predictive potential such as the iIndex of Ideality of Correlation (IIC), the Correlation Intensity Index (CII), and the Coefficient of Conformism of a Correlative Prediction (CCCP) were used. It was assumed that the CCCP could serve as a tool for increasing the predictive potential of adsorption models of organic substances on the surface of nanotubes. The developed models provided good predictive potential. The perspectives on the improvement of the nano-QSPR/QSAR were discussed.

This review compiles data from 77 articles on the tribological properties of fluorinated carbons CFx. Covalent grafting of fluorine atoms improves the tribological properties. The C-F bonding plays a key role in reducing friction. The tribological stability of CFx, along with their ability to form protective films from the very first cycles, provides a significant advantage in reducing wear and extending the lifespan of mechanical components. The role of the presence of fluorine atoms, their content, their distribution in the carbon lattice, and the C-F bonding, as well as the dimensionality and the size of the materials, are discussed. Some ways of improving lubrication performance and investigating friction-reducing properties and mechanisms are proposed.

Polycaprolactone (PCL) degradation is critical in bone tissue engineering, where scaffold degradation must align with tissue regeneration to ensure stability and integration. This study explores the effects of nanofillers, hydroxyapatite (nHA), and graphene oxide nanoscrolls (GONS) on PCL-based scaffold degradation kinetics. Both PHAP (nHA-PCL) and PGAP (nHA-GONS-PCL) scaffolds exhibited changes to relaxation-driven degradation, as indicated by adherence to the Korsmeyer–Peppas model (R2 = 1.00). PHAP scaffolds showed lower activation energies (5.02–5.54 kJ/mol), promoting faster chain relaxation and degradation in amorphous regions. PGAP scaffolds, with higher activation energies (12.88–12.90 kJ/mol), displayed greater resistance to chain relaxation and slower degradation. Differential scanning calorimetry (DSC) revealed that both nanofillers disrupted the crystalline regions, shifting degradation behavior from diffusion-based to relaxation-driven mechanisms in the amorphous zones, which was also reflected by changes in crystallization temperature (Tc) and melting temperature (Tm). Additionally, PGAP scaffolds demonstrated antioxidant potential, which decreased over time as degradation progressed. These results provide a mechanistic understanding of how nanofiller-modulated degradation dynamics can be strategically leveraged to optimize scaffold performance, facilitating precise control over degradation rates and bioactivity.

The introduction of functional groups, such as graphene oxide, can improve the reactivity between molecules, increasing the potential for their use in many fields such as gas sensing and adsorption. It was reported that that graphene materials are actively utilized in toxic gas sensor materials by modifying the surface with their chemical and structural stability. In order to understand the mechanisms of graphene and graphene oxides for adsorbing the hazardous gases, we classified the four gases (H2S, NH3, HF and COS) with their phases (two asymmetric and two linear), and conducted density functional theory calculations to determine the adsorption affinity, which represents the binding energy, bond distance, energy charge (Mulliken and Hirshfeld methods) and band gap between the HOMO (Highest Occupied Molecular Orbital) and the LUMO (Lowest Unoccupied Molecular Orbital). The results showed that introducing a functional group enhanced the binding energy with a narrowed band gap in asymmetric gas adsorption (H2S and NH3), while the results of the linear gases (HF and COS) showed lowered binding energy with a narrowed band gap. It is judged that the oxygen functional groups can narrow the band gap by introducing localized states between the valence and conduction bands or by forming new hybrid states through interactions with all the gases. However, from the differences in the phases, the linear gases stably interacted with a defect-free, porous and flat structure like with π–π interactions. In short, the theoretical findings confirm that the oxidation functional groups narrowed the band gap with a local interaction; however, linear gases showed enhanced binding energies with pristine graphene, which highlights the importance of surface material selection dependent on the target gases.

Graphene-based piezoelectric nanogenerators (PENGs) have emerged as a promising technology for sustainable energy harvesting, offering significant potential in powering next-generation electronic devices. This review explores the integration of graphene, a highly conductive and mechanically robust two-dimensional (2D) material, with PENG to enhance their energy conversion efficiency. Graphene’s unique properties, including its exceptional electron mobility, high mechanical strength, and flexibility, allow for the development of nanogenerators with superior performance compared to conventional PENGs. When combined with piezoelectric materials, polymers, graphene serves as both an active layer and a charge transport medium, boosting the piezoelectric response and output power. The graphene-based PENGs can harvest mechanical energy from various sources, including vibrations, human motion, and ambient environmental forces, making them ideal for applications in wearable electronics, and low-power devices. This paper provides an overview of the fabrication techniques, material properties, and energy conversion mechanisms of graphene-based PENGs, and integration into real-world applications. The findings demonstrate that the incorporation of graphene enhances the performance of PENG, paving the way for future innovations in energy-harvesting technologies.