Decomposition Process Research Articles

Bioprospecting of Metabolites from Actinomycetes and their Applications.

Actinomycetes are present in various terrestrial and aquatic habitats, predominantly in the soil rhizosphere, encompassing marine and freshwater ecosystems. These microorganisms exhibit characteristics that resemble both bacteria and fungi. Numerous actinomycetes exhibit a mycelial existence and undergo significant morphological transformations. These bacteria are widely recognized as biotechnologically significant microorganisms utilized for the production of secondary metabolites. In all, over 45% of all bioactive microbial metabolites are produced by actinomycetes, which are responsible for producing around 10,000 of them. The majority of actinomycetes exhibit substantial saprophytic characteristics in their natural environment, enabling them to effectively decompose a diverse range of plant and animal waste materials during the process of decomposition. Additionally, these organisms possess a sophisticated secondary metabolic system, which enables them to synthesize almost two-thirds of all naturally occurring antibiotics. Moreover, they can create a diverse array of chemical compounds with medical or agricultural applications, including anticancer, antiparasitic, and antibacterial agents. This review aims to provide an overview of the prominent biotechnological domains in which actinobacteria and their metabolites demonstrate noteworthy applicability. The graphical abstract provides a preview of the primary sections covered in this review. This paper presents a comprehensive examination of the biotechnological applications and metabolites of actinobacteria, highlighting their potential for patent innovations.

Differences in the regulation of soil carbon pool quality and stability by leaf-litter and root-litter decomposition

Litter plays a crucial role in soil ecosystems. However, the differences in decomposition between leaf-litter and root-litter and their relative contributions to soil carbon pools and stability are not yet clear. Therefore, we conducted a 450-day in situ decomposition experiment in a semi-arid grassland to investigate the effects of soil biophysical and chemical properties on litter decomposition and to elucidate the dynamics of soil carbon pools during the decomposition process. The results showed that the decomposition rate (K) of leaf-litter was significantly higher than that of root-litter, and litter quality was the most important factor affecting the K of leaf-litter (58%) and root-litter (63%). Leaf-litter decomposition was more effective in promoting the increase in soil leucine aminopeptidase and β-1,4-glucosidase activities, as well as the accumulation of microbial biomass carbon (MBC), particulate organic carbon (POC), and dissolved organic carbon (DOC), compared to root-litter. However, the difference in the impact of leaf-litter and root-litter on soil organic carbon (SOC) was not significant. The decomposition of leaf-litter contributed more significantly to enhancing the soil carbon pool management index (CPMI) compared to root-litter, with increases of 39% and 25%, respectively. In contrast, leaf-litter decomposition significantly reduced the mineral-associated organic carbon (MAOC) and the MAOC/POC ratio, while root-litter decomposition significantly increased the MAOC and MAOC/POC. Random forest, partial correlation, and path analysis indicated that the effects of leaf-litter and root-litter decomposition on CPMI were mainly regulated by decomposition time and soil carbon components, while the effects on MAOC/POC were mainly controlled by litter quality. The results demonstrate that both leaf-litter and root-litter can enhance soil carbon storage and CPMI, but root-litter may be more beneficial for soil carbon pool stability. These results further contribute to the understanding of the continuous system of litter-soil carbon pools.

Modulating phase segregation during spin-casting of fullerene-based polymer solar-cell thin films upon minor addition of a high-boiling co-solvent

The impact of additives on the nanoscale structures of spin-cast polymer composite films, particularly in polymer solar cells, is a topic of significant interest. This study focuses on the blend film comprising poly(thieno[3,4-b]thiophene-alt-benzodithiophene) (PTB7) and [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM), exploring how additives like 1,8-diiodooctane (DIO) influence the film structures spin-cast from chlorobenzene solution. Combined results of specular X-ray and neutron reflectivity, grazing-incidence small- and wide-angle X-ray scattering (GISAXS and GIWAXS), and X-ray photoelectron spectroscopy indicate that DIO could significantly enhance the dispersion of PC71BM and reduce composition inhomogeneity in the film. Time-resolved GISAXS–GIWAXS with 100 ms resolution further captures a rapid spinodal decomposition of the mixture within 1 s in the constant-evaporation stage of spin-casting. Further combined with parallel analysis of time-resolved UV–Vis reflectance, these findings reveal that DIO mitigates the spinodal decomposition process by accelerating solvent evaporation, which, in turn, decelerates phase segregation, leading to a nucleation-driven process. These observations provide mechanistic insights into the role of additives in controlling the nanostructural evolution of spin-cast films by altering the kinetics of solvent evaporation and phase separation during the spin-coating process.

Synergistic and Antagonistic Effects of Mixed-Leaf Litter Decomposition on Nutrient Cycling

Understanding decomposition patterns of mixed-leaf litter from agroforestry species is crucial, as leaf litter in ecosystems naturally occurs as mixtures rather than as separate individual species. We hypothesized that litter mixtures with larger trait divergence would lead to faster mass loss and more balanced nutrient release compared to single-species litter. Specifically, we expected mixtures containing nutrient-rich species to exhibit synergistic effects, resulting in faster decay rates and sustained nutrient release, while mixtures with nutrient-poor species would demonstrate antagonistic effects, slowing decomposition. We conducted a mesocosm experiment using a custom wooden setup filled with soil, and the litterbag method was used to test various leaf litter mixtures. The study involved leaf litter from six agroforestry tree species: three species from humid highland regions and three from semi-arid regions. Treatments included three single-species leaf litter mixtures, three two-species mixtures, and one three-species mixture, based on the sampling region. Species included Calliandra calothyrsus (Ca), Croton megalocarpus (Cr), Grevillea robusta (G), Alnus acuminata (A), Markhamia lutea (M), and Eucalyptus globulus (E). Decay rate constants (k) were estimated using non-linear least-squares regression and observed mass loss was compared to predicted values for mixed-species litter treatments to assess synergistic and antagonistic effects. A two-way linear mixed-effects model was employed to explain variation in mass loss. Results indicate positive non-additive effects for leaf litter mixtures including nutrient-rich species and negative non-additive effects for mixtures including nutrient-poor species. The mixture of Ca + Cr + G had positive non-additive or synergistic effects as it decomposed faster than its corresponding single-species litter. Leaf litters with higher lignin content, such as A + M + E and Ca + Cr + G, exhibited less lignin release compared to what would be expected based on individual litter types, demonstrating antagonistic effects. These findings highlight that both litter nutrient constituents and litter diversity play an important role in decomposition processes and therefore in the restoration of the degraded and nutrient-depleted soils of Rwanda.

Decomposition dynamics and Calliphoridae succession in forest and urban environments of Constantine (Northeast of Algeria): implications for forensic entomology

ABSTRACT Forensic entomology serves a vital role in criminal investigations, contributing to the determination of time of colonization (TOC), minimum post-mortem interval (minPMI), and other forensic evidence related to the decomposition process. This study aimed to identify Calliphoridae species attracted to carcasses in two distinct locations in Algeria and to understand their role in forensic investigations. Two sites in Constantine were selected: a forest in Jebel Ouahch and an urban area in Chaabat Erssas. Two dog carcasses, an adult and a puppy, were monitored for decomposition stages. The puppy carcass reached the dry stage faster than the adult carcass, with decomposition rates varying between sites. A total of 594 Calliphoridae flies were collected, including Calliphora vicina, Calliphora vomitoria, Calliphora subalpina, Lucilia sericata, Lucilia illustris, Lucilia silvarum, and Chrysomya albiceps. These species were present in both locations, with Ch. albiceps being most prevalent, especially on the puppy carcass. Initial blowfly colonization occurred within four hours, with L. sericata and Ch. albiceps particularly abundant. This study underscores the importance of accurate species identification and environmental reconstruction in improving the precision of forensic estimates. Continued research on species phenology and the impacts of climate change will further enhance the applicability of forensic entomology in Algeria.

A brief review of reduced order models using intrusive and non‐intrusive techniques

AbstractReduced Order Models (ROMs) have gained a great attention by the scientific community in the last years thanks to their capabilities of significantly reducing the computational cost of the numerical simulations, which is a crucial objective in applications like real time control and shape optimization. This contribution aims to provide a brief overview about such a topic. We discuss both a classic intrusive framework based on a Galerkin projection technique and hybrid/non‐intrusive approaches, including Physics Informed Neural Networks (PINN), purely Data‐Driven Neural Networks (NN), Radial Basis Functions (RBF), Dynamic Mode Decomposition (DMD) and Gaussian Process Regression (GPR). We also briefly mention geometrical parametrization and dimensionality reduction methods like Active Subspaces (ASs). Then we test the performance of such approaches in terms of efficiency and accuracy against three academic test cases, the lid driven cavity, the flow past a cylinder and the geometrically parametrized Stanford Bunny. Moreover, we also briefly present some preliminary results related to a more complex case involving an industrial application.

Salt marsh litter decomposition varies more by litter type than by extent of sea-level inundation

Salt marshes are among the most efficient blue carbon sinks worldwide. The fate of this carbon is uncertain due to limited knowledge about organic matter (OM) decomposition processes under sea-level rise. In an in-situ manipulative experiment, we compared salt marsh OM decomposition and quality across simulated sea-level scenarios (by modifying the inundation) and litter types (absorptive root, fine transportive root, leaves, and rhizomes of Halimione portulacoide) for 170 days. The litter decomposition varied only between the inundation treatments with the longest and shortest durations, while the decomposition differed significantly across litter types, with absorptive roots releasing up to 40% less carbon than other litters. Changes in lignin composition were minimal for absorptive roots and were unaffected by sea-level rise scenarios. Our study suggests that (i) current projections of sea-level rise are unlikely to decrease litter decomposition; (ii) separating litter types might lead to better assessments of salt marshes’ OM dynamics.

Single bischofite precursor droplet evaporation: Modeling and simulation covering the effects of decomposition reactions and environmental variables

Spray pyrolysis is an excellent method to realize high value utilizing industrial waste bischofite. Interacting droplet evaporation characteristics under the combined influence of ambient pressure, temperature, and decomposition reactions are a prerequisite for constructing spray pyrolysis devices. Therefore, this work established a comprehensive heat and mass transfer model during the multi-component droplet evaporation incorporating decomposition reaction. It also delved into the interplay between temperature and pressure, elucidating their combined influence on the decomposition process during evaporation. The results suggest that raising either temperature or pressure alone can speed up the decomposition process; raising both will more successfully increase the rate of decomposition conversion. In addition, a set of non-dimensionless parameters, mth/ml (mass transfer contribution rate) and Qth/Qd (heat transfer contribution rate), are proposed to characterize the contribution of the decomposition reaction to the evaporation process. Under the actual spray pyrolysis conditions, the mass transfer contribution rate, mth/ml, which is varied in a range of 2 %–70 %, indicating the important role of decomposition reaction during the mass transfer process. The maximum value of the heat transfer contribution rate Qth/Qd is less than 10 %, indicating the dominant role of evaporation in the heat transfer process. Based on the analysis, a theoretical direction for modeling may be provided.

Spatio-temporal distribution and biotechnological potential of culturable yeasts in the intertidal sediments and seawater of Aoshan Bay, China.

Marine yeasts play a crucial role in marine microbial ecology, facilitating the biogeochemical cycling of carbon and nitrogen in marine ecosystems, while also serving as important reservoirs of bioactive compounds with extensive applications in pharmaceuticals, agriculture, and various industries. Intertidal flats, characterized by their complex ecological dynamics, are postulated to harbor a wealth of yeast resources. This study employed a culture-dependent approach to assess the diversity, spatio-temporal distribution, and biotechnological potential of yeast communities residing within the intertidal sediments and seawater of Aoshan Bay. A total of 392 yeast strains were identified from 20 distinct genera, encompassing 43 recognized species and four candidate novel species. Notably, 17 of these species were identified as novel occurrences in marine environments, underscoring the rich yeast biodiversity of the Aoshan Bay ecosystem, with Candida emerging as the dominant genus in both sedimentary and aqueous habitats. Yeast community composition exhibited significant spatial and temporal variation, with peak diversity and abundance observed in autumn, the subtidal zone, and the surface soil layer. No clear pattern, however, emerged linking these shifts to specific changes in community composition, highlighting the complex interactions between microbial communities, environmental variables, and anthropogenic disturbance. Although several yeast species isolated here have been previously recognized for their biotechnological potential, their diverse and abundant extracellular enzyme profiles were characterized, further highlighting their crucial role in organic matter decomposition and nutrient cycling within the tidal ecosystem, as well as their potential applicability in the food, fine chemical, textile, and pharmaceutical industries.IMPORTANCEThis study presents groundbreaking insights into the yeast diversity of Aoshan Bay, offering invaluable information on their spatial and temporal distribution patterns, as well as their biotechnological potential in the tidal environment. The findings reveal that the eutrophic intertidal flat is a rich repository of yeasts with abundant extracellular enzymatic activity and an important role in nutrient cycling and decomposition processes. Also, these yeasts serve as crucial indicators of ecosystem health and function and are excellent candidates for biotechnological and industrial applications. Collectively, this study not only expands our knowledge of the diversity and distribution of intertidal yeasts but also highlights their promising potential for biotechnological applications.

The molecular structure, electronic properties, and decomposition mechanism of FOX-7 under external electric field were calculated based on density functional theory.

Based on the density functional theory (DFT), we analyzed the changes of the FOX-7 molecule under external electric field (EEF) from multiple perspectives, including molecular structure, electronic structure, decomposition mechanism, frontier molecular orbitals (FMOs), and density of states (DOS). The results revealed that as the intensity of the positive EEF increased, the detonation performance of the FOX-7 molecule was significantly enhanced, while its thermal stability was also improved. This discovery challenges the traditional concept that explosives are inherently dangerous under external electric fields and provides new insights for research in related fields. To further explore the impact of EEF on the thermal stability of FOX-7, we conducted a thorough analysis of the mechanism by which EEF affects the decomposition process. Our findings indicate that applying a positive EEF significantly increases the energy required to overcome intramolecular hydrogen transfer and C-NO2 bond rupture, while having a relatively minor effect on the nitro isomerization process. This observation further demonstrates that the appropriate application of a positive EEF can enhance the detonation performance of FOX-7 without compromising its thermal stability. Further research revealed that as the intensity of the positive EEF increased, the electronegativity of the nitro group gradually enhanced, leading to an increase in the electronegativity of the oxygen atoms within it. This made the oxygen atoms more prone to participating in chemical reactions. This phenomenon also explains why the energy barrier required for nitro isomerization in FOX-7 gradually decreases as the intensity of the positive EEF increases. Based on the density functional theory (DFT), the structural optimizations were performed both under applied EEF and without EEF at the B3LYP/6-311G (d, p) level. All optimized results were converged and exhibited no imaginary frequencies. Based on the optimized structures, single-point energy calculations were further conducted at the B3LYP/def2-TZVPP level. Subsequently, analyses of molecular structure, electronic structure, decomposition mechanism, frontier molecular orbitals, and density of states were carried out.

Reduced predation and energy flux in soil food webs by introduced tree species: Bottom‐up control of multitrophic biodiversity across size compartments

Abstract The introduction of non‐native tree species has become a global concern and may disrupt native communities and related ecosystem functions. Soil food webs regulate organic matter decomposition and nutrient cycling in forests with their feeding activities, but evaluating consequences of the introduction of tree species on soil invertebrates is challenging due to the complex trophic structure and wide range in body size of soil invertebrates. Here, we employed an energetic food web approach and estimated the energy flux in soil food webs using a four‐node model including soil meso‐ and macrofauna decomposers and predators. We examined pure and mixed stands of native European beech (Fagus sylvatica), introduced Douglas fir (Pseudotsuga menziesii) and native range‐expanding Norway spruce (Picea abies) across site conditions. Compared to native forests, introduced tree species reduced total fresh mass of macrofauna predators by 92% at sandy sites but not that of decomposers, suggesting trophic downgrading in soil food webs by Douglas fir. The energy flux in mixed forests was intermediate between respective monocultures, suggesting that tree mixtures mitigate potential negative impacts of introduced tree species on food web functioning. Across size classes, soil macrofauna responded more sensitively to changes in environmental conditions than soil mesofauna. Additionally, total energy flux positively correlated with species richness, pointing to the significance of soil biodiversity for trophic functionality. The energy flux through mesofauna outweighed that through macrofauna when considering energy loss to predators, highlighting the importance of mesofauna for decomposition processes in forest soil food webs. Overall, the study emphasizes the critical role of tree species composition, site conditions and soil biodiversity in driving energy flux through soil food webs and maintaining forest ecosystem functions. Read the free Plain Language Summary for this article on the Journal blog.

Exploring the influence of metal oxides on the pyrolytic behavior and decomposition mechanism of the green gas generating agent 5-Aminotetrazole

5-Aminotetrazole (5AT) is widely used as a green gas-generating agent in fire extinguishers, but it exhibits low combustion stability. To enhance its combustion rate and modify gas production performance, this study investigated the catalytic effects of adding different metal oxides (Bi2O3, PbO, TiO2, and CoO) on its pyrolysis process and decomposition mechanism. The pyrolysis behavior and pyrolysis products of 5AT were studied by simultaneous thermal analyzer (thermogravimetry - differential thermal analysis, TG-DTA) and TG-FTIR/MS (mass spectrometry and fourier transform infrared spectroscopy) hyphenated instrument. Isoconversional methods were used to calculated kinetic parameters, and reaction mechanism was also speculated by combining the experimental and calculational results. The experimental results indicated that Bi2O3, PbO, TiO2 and CoO have minimal impact on the ring opening reaction process of 5AT, but they catalyzed the polymer decomposition process of 5AT, especially CoO. Consequently, the addition of metal oxides as catalysts to 5AT holds significant potential for improving its thermal safety and enhancing its suitability as a solid propellant gas generator.

Morpho-orthographic segmentation on visual word recognition in Brazilian Portuguese speakers

ObjectiveStudies have demonstrated a morphological decomposition process in the initial stages of visual word recognition based on orthographically defined morphemes and independent of semantic and lexical information. The present study sought to investigate this phenomenon in adult Brazilian Portuguese-speaking readers.MethodParticipants performed a lexical decision task preceded by primes at two Stimulus Onset Asynchrony (SOA): 33 or 250 ms. The primes had one of the following relations with the target word: morphological (porteiro [DOORKEEPER]–PORTA [DOOR]), morpho-orthographic (cordeiro [LAMB]–CORDA [ROPE]), orthographic (abril [APRIL]–ABRIU [OPENED]), semantic (abelha [BEE]–MEL [HONEY]), or no relation (pessoa [PERSON]–DADO [DICE]).ResultsPriming effects were observed for the morphological and semantic conditions at both SOAs but not for the orthographic and morpho-orthographic conditions.ConclusionOur results suggest that semantic representations mediate morphological priming in Brazilian Portuguese since the early stages of visual word recognition.

Soil moisture determines the consistency of organic matter decomposition in field and lab test patterns

Litter decomposition serves as the primary process for soil organic matter formation and renewal. However, few studies have been conducted to validate field large-scale litter decomposition patterns. In this study, cotton strips and Solanum nigrum were used to explore the decomposition differences between standardized litter and conventional litter, along with the release of heavy metal Cadmium (Cd). The indoor characteristics of organic matter decomposition were further verified. After 6 months of Cd pretreatment, litter was placed on the surface of soil collected from 15 sites across the China for 3 months of lab tests. The results indicated that the decomposition rates of both litter types were regulated by soil moisture and generally showed a trend of deceleration from east to west, consistent with the field decomposition pattern. In addition, the mass loss of cotton strip was significantly lower than S. nigrum due to the higher Cd concentration. With the decomposition process, both litter types showed a decreasing trend in Cd concentration, especially the cotton strip. Interestingly, our study found soil factors had the highest relative influence on decomposition. A higher soil microbial moisture use efficiency in the mid-latitude region during litter decomposition may be attributed to the adaptability of microorganisms. Our research demonstrated the consistency of lab test patterns with the field experiments, emphasizing the distinctions between standardized and conventional litter. This study not only revealed the influence mechanism of soil moisture and Cd on litter decomposition rate but also emphasized the important role of microorganisms in the litter decomposition process, which provided a new perspective for a deeper understanding of the ecosystem carbon cycle and heavy metal pollution.

Cation reactivity inhibits perovskite degradation in efficient and stable solar modules.

Perovskite solar modules (PSMs) show outstanding power conversion efficiencies (PCEs), but long-term operational stability remains problematic. We show that incorporating N,N-dimethylmethyleneiminium chloride into the perovskite precursor solution formed dimethylammonium cation and that previously unobserved methyl tetrahydrotriazinium ([MTTZ]+) cation effectively improved perovskite film. The in situ formation of [MTTZ]+ cation increased the formation energy of iodine vacancies and enhanced the migration energy barrier of iodide and cesium ions, which suppressed nonradiative recombination, thermal decomposition, and phase segregation processes. The optimized PSMs achieved a record (certified) PCE of 23.2% with an aperture area of 27.2 cm2, with a stabilized PCE of 23.0%. The encapsulated PSM retained 87.0% of its initial PCE after ~1900 hours of maximum power point tracking at 85°C and 85% relative humidity under 1.0-sun illumination.

Thermal decomposition behavior and kinetic mechanism of waste phosphors during sodium hydroxide roasting

Waste phosphors are critical rare earth secondary resources, and their recycling can help alleviate the depletion of rare earth mineral resources. However, stable Al–Mg spinel structures exist in waste phosphors. The direct acid leaching method remains difficult to use for leaching cerium and terbium. In this paper, the waste phosphors were first pretreated via alkali roasting. NaOH was used as an alkali roasting agent, thus achieving the decomposition of the Al–Mg spinel structure. On the basis of thermodynamic calculations, thermal decomposition experiments were performed. The results showed that when the temperature was greater than 500°C, the waste phosphors could be decomposed into MgO, Eu2O3, Y2O3, CeO2, Tb4O7, NaAlO2, and BaO. The Ce3+ and Tb3+ in the waste phosphors were partially oxidized to Ce4+ and Tb4+, respectively, during the roasting process. The BET surface area and the average pore diameter for the roasted products also increased. Under the conditions of roasting temperature at 900°C, NaOH/sample mass ratio of 2.5, and roasting time of 150min, the leaching efficiencies of Y, Eu, Ce, and Tb could reach 99.4%, 99.1%, 98.5%, and 98.8%. The decomposition process of waste phosphors conformed to the unreacted shrinking core model. In addition, the conversion processes of Ce and Tb depended on the chemical reaction. The results may provide a new direction of development for the resource utilization of waste phosphors.

Robust interface for O3-type layered cathode towards stable ether-based sodium-ion full batteries

Developing a robust cathode-electrolyte interface (CEI) is crucial for stable layered cathode in sodium-ion batteries (SIBs). A CEI based on ester electrolytes often exhibit poor stability and robustness, which cannot address the issues of structural collapse and material dissolution in layered cathodes. However, there are few reports on constructing a stable CEI for layered cathode based on ether electrolytes. Here we develop a robust CEI for O3-type cathode via DME solvent, which enables a long-term stability of full SIBs. The results indicate that unique decomposition process of DME yields favorable organic component (e.g. RCH2ONa) and high content of inorganic components (e.g. NaF and Na2CO3) in the CEI, which is quite different from ester electrolyte, improving Na+ diffusion kinetic and interfacial stability. Notably, the O3-NaNi0.5Mn0.5O2||Na cell with the designed electrolyte demonstrates outstanding stability up to 500 cycles. Furthermore, the full cell exhibits remarkable cycling performance with a capacity retention of 85% over 200 cycles. This work provides an opportunity for stable operation of layered cathode materials via inexpensive ether electrolytes.

Sinusoidal Fitting Decomposition for Instantaneous Characteristic Representation of Multi-Componential Signal.

The research on how to effectively extract the instantaneous characteristic components of non-stationary signals continues to be both a research hotspot and a very challenging topic. In this paper, a new method of multi-component decomposition is proposed to decompose a signal into finite mono-component signals and extract their Instantaneous Amplitude (IA), Instantaneous Phase (IP), and Instantaneous Frequency (IF), which is called Sinusoidal Fitting Decomposition (SFD). The proposed method can ensure that the IA extracted from the given signal must be positive, the IP is monotonically increasing, and the signal synthesized by both IA and IP must be mono-componential and smooth. It transforms the decomposition process into a synthesis iterative process and does not rely on any dictionary or basis function space or carry out the sifting operation. In addition, the proposed method can describe the instantaneous-frequency-amplitude characteristics of the signal very well on the time-frequency plane. The results of numerical simulation and the qualitative analysis of the amount of calculation show that the proposed method is effective.

Investigation of the main regularities of glycolysis of polycarbonate plastic during catalysis by basic agents

This research focuses on analyzing how different primary catalysts affect the glycolysis of plastic made from bisphenol A (PC) polycarbonate. It was found that the process of chemical decomposition of PC under the influence of ethylene glycol (EG) leads to the formation of products with high added value: bisphenol A (PC monomer, BPA), BPA, and ethylene carbonate or ethylene glycol co-ethers (BPA monohydroxyethyl ether, MHE-BPA; BPA bishydroxyethyl ether, BHE-BPA). A quantitative assessment of the yields of the reaction products was also carried out. The yield of products at 100% PC conversion was 33% for BPA, 50% for MHE-BPA, and 17% for BHE-BPA. The effectiveness of using various alkalis depending on the type of metal was also compared within the context of this investigation.

Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study

ABSTRACT1, 1′‐azobis‐1, 2, 3‐triazole (C4H4N8, N8) is a novel nitrogen‐rich energetic material with excellent detonation performance, which has received widespread interest. Inspired by recent theories and experiments, the dependence of structural, vibrational, and electronic properties on high pressure up to 10 GPa was systematically investigated using periodic DFT calculations. It was found that the optimized structure belonged to the cis‐N8 structure through comparing the theoretical IR with experimental IR spectra. The third‐order Birch–Murnaghan equation of state for N8 was obtained up to 10 GPa, where the bulk modulus and its pressure derivative were 10.91 GPa and 7.689, respectively. More importantly, the pressure dependence of Laplacian bond order indicated that the five‐membered ring opening was the first step in the decomposition process, and that high pressure could inhibit the decomposition process of N8 due to the reinforcement of non‐covalent interactions. The present work could deepen the understanding of the energetic materials N8 under high pressure, and is of great significance to the blasting and detonation applications of N8.