Molecular Reaction Research Articles

Association of Neurokinin-1 Receptor Signaling Pathways with Cancer.

Numerous biochemical reactions leading to altered cell proliferation cause tumorigenesis and cancer treatment resistance. The mechanisms implicated include genetic and epigenetic changes, modified intracellular signaling, and failure of control mechanisms caused by intrinsic and extrinsic factors alone or combined. No unique biochemical events are responsible; entangled molecular reactions conduct the resident cells in a tissue to display uncontrolled growth and abnormal migration. Copious experimental research supports the etiological responsibility of NK-1R (neurokinin-1 receptor) activation, alone or cooperating with other mechanisms, in cancer appearance in different tissues. Consequently, a profound study of this receptor system in the context of malignant processes is essential to design new treatments targeting NK-1R-deviated activity. This study reviews and discusses recent literature that analyzes the main signaling pathways influenced by the activation of neurokinin 1 full and truncated receptor variants. Also, the involvement of NK-1R in cancer development is discussed. NK-1R can signal through numerous pathways and cross-talk with other receptor systems. The participation of override or malfunctioning NK-1R in malignant processes needs a more precise definition in different types of cancers to apply satisfactory and effective treatments. A long way has already been traveled: the current disposal of selective and effective NK-1R antagonists and the capacity to develop new drugs with biased agonistic properties based on the receptor's structural states with functional significance opens immediate research action and clinical application.

Temperature-Sensitive Magnetic Resonance Probes: Leveraging Hyperpolarized Pyridine-2-Carbaldehyde and SABRE for Real-Time Temperature Sensing.

In this study, we developed a novel approach for real-time, temperature-sensitive nuclear magnetic resonance (NMR) measurements using signal amplification by reversible exchange (SABRE). We discovered that pyridine-2-carbaldehyde (A) exhibits different behavior depending on temperature, showing high hyperpolarization efficiency. In contrast, its reversible reaction product, the hemiacetal form (A'), is not affected by temperature. Exploiting this difference, we achieved a reliable polarization enhancement ratio without internal standard materials, even at low concentrations. Our method overcomes challenges associated with SABRE for 2-functionalized pyridines, enabling direct temperature monitoring in real-time NMR studies. We successfully applied it to monitor temperatures in solutions containing SABRE-inactive compounds like caffeine. Furthermore, we demonstrated its efficacy using a 60 MHz benchtop NMR spectrometer, validating its potential in challenging environments where conventional techniques may be limited. This technique shows promise for influencing the magnetic resonance field, potentially facilitating more accurate real-time analyses of molecular reactions and structures. Future research will focus on adapting this method for biological settings, aiming to stimulate advancements in NMR and magnetic resonance imaging (MRI) applications.

Systematizing cellular complexity: A Hilbertian approach to biological problems

Examining individual components of cellular systems has been successful in uncovering molecular reactions and interactions. However, the challenge lies in integrating these components into a comprehensive system-scale map. This difficulty arises due to factors such as missing links (unknown variables), overlooked nonlinearities in high-dimensional parameter space, downplayed natural noisiness and stochasticity, and a lack of focus on causal influence and temporal dynamics. Composite static and phenomenological descriptions, while appearing complicated, lack the essence of what makes the biological systems truly “complex.” The formalization of system-level problems is therefore important in constructing a meta-theory of biology. Addressing fundamental aspects of cellular regulation, adaptability, and noise management is vital for understanding the robustness and functionality of biological systems. These aspects encapsulate the challenges that cells face in maintaining stability, responding to environmental changes, and harnessing noise for functionality. This work examines these key problems that cells must solve, serving as a template for such formalization and as a step towards the axiomatization of biological investigations. Through a detailed exploration of cellular mechanisms, particularly homeostatic configuration, ion channels and harnessing noise, this paper aims to illustrate complex concepts and theories in a tangible context, providing a bridge between abstract theoretical frameworks and concrete biological phenomena.

Generation characteristics and molecular reaction dynamics mechanism of PAHs during oxygen-lean combustion of jet coal

Severe coalfield fires occur in China, mainly in the northwest provinces of Xinjiang, Inner Mongolia, and Ningxia. Among the organic pollutants produced by oxygen-lean combustion, PAHs are considered one of the most dangerous pollutants due to their environmental contamination and “carcinogenic, teratogenic, and mutagenic” effects on human beings. In this paper, to address the problems of PAHs generation and reaction mechanism in coalfield fire, the jet coal from Xinjiang Zhundong Coalfield was selected to conduct the experiments, and the combustion products were detected using GC–MS and FTIR. The molecular dynamics method based on the reaction force field was also used to calculate the reaction process of 17 single molecules (5083 atoms) of jet coal combusted from 300 K to 4000 K at 0.5 oxygen equivalent ratio. The experimental results show that the generation of PAHs increased roughly from 573 K to 773 K at the three oxygen concentrations, and an increase in oxygen content can enhance PAHs generation to some degree. The structural evolutions and product changes in the system have been traced, and it is also clarified that the reaction history of oxygen-lean combustion mainly experiences two stages: thermal decomposition of coal structure and transformation of aromatic structure. The generation mechanism of PAHs is proposed from the perspective of molecular reaction dynamics. On the one hand, it is due to the breakage of active sites such as C-S, C-O, and O-H during the decomposition of coal structure. On the other hand, it originates from the polycondensation reaction triggered by the dehydrogenation of aromatic structure that enlarges the aromatic dimension The research results reveal the generation characteristics and reaction pathways of PAHs in the oxygen-lean combustion of low-rank coal in the fire zone and provide certain references for coal fire management and pollutant control.

Prevalence, Risk Factors, and Antimicrobial Resistance of Staphylococcus and Streptococcus Species Isolated from Subclinical Bovine Mastitis.

Subclinical mastitis (SCM) is a prevalent serious disease among dairy cows worldwide. It poses a significant challenge to the dairy industry, animal welfare, and a threat to public health. The present study aimed to investigate the molecular detection, prevalence, and antimicrobial resistance of Staphylococcus spp. and Streptococcus spp. isolated from raw composite milk samples obtained from SCM dairy cattle in Bangladesh. A total of 612 quarters milk samples obtained from 153 cows were analyzed for SCM using the California Mastitis Test. Bacterial isolation and identification were carried out and bacterial species were confirmed using molecular polymerase chain reaction methods. Antimicrobial susceptibility testing was performed using disc diffusion method. The findings revealed that the prevalence of SCM was 70.3% (26/37), 35.95% (55/153), and 23.04% (141/612) in the herd, cow, and quarter levels, respectively. Among the positive samples, 92.7% (51/55) were Staphylococcus spp. (S. aureus, S. chromogenes, and S. simulans) and the remaining isolates were 7.3% (4/55) Streptococcus spp. (Streptococcus agalactiae and Streptococcus dysgalactiae). The most prevalent species was S. chromogenes, accounting for 67.3% (37/55). Antimicrobial susceptibility testing showed that 65.5% of isolates were susceptible to cefoxitin, whereas, 89.1% were resistant to penicillin. Overall, 12 isolates (21.8%) out of 55 were resistant to more than three classes of antimicrobials and were defined as multidrug-resistant isolates. Methicillin-resistance gene was detected in 61.1% of the cefoxitin-resistant isolates. A multivariate logistic regression analysis identified five potential risk factors including the lack of post-milking teat disinfection (OR: 3.06), absence of immediate feeding after milking (OR: 9.81), poor udder hygiene (OR: 7.83), tick infestation (OR: 13.76), and absence of dry cow therapy (OR: 3.31). The findings of the current study underscore the urgent requirement for targeted interventions, considering the identified factors to effectively manage and control SCM in dairy cows.

Insight into the Pyrolysis Behaviors of Petroleum-Driven Mesophase Pitch via ReaxFF Molecular Dynamics and In Situ TG-FTIR/MS.

Mesophase pitch is regarded as a profoundly promising candidate for the production of advanced carbon-based multifunctional materials such as carbon fibers, carbon microspheres, and carbon foams owing to its excellent intrinsic properties. Consequently, a deeper understanding of pyrolytic chemistry is indispensable for the efficient and environmentally friendly utilization of mesophase pitch. In this study, details about the structure compositions and microscopic morphologies of petroleum-driven mesophase pitch (pMP) were investigated through ultimate, FTIR, XPS, and 13C-NMR analyses. Furthermore, a large-scale molecular model of typical pMP with 11,835 atoms was constructed to unveil the comprehensive pyrolysis behaviors and the underlying reactions. Significantly, the evolution of specific chemical bonds and the decomposition of crucial molecular fragments were elucidated within an amalgamation of experimental TG-FTIR/MS and ReaxFF MD simulation. Accordingly, three fundamental reaction stages were artificially divided, including the low-temperature reaction, rapid thermal decomposition, and the molecular condensation reaction. During the rapid thermal decomposition stage, the cleavages of C-C and C-O bonds cooperatively contributed to the formation of C2H4 and H2O gaseous products. As the temperature escalated to the molecular condensation stage, the pyrolysis process was governed by the dehydrogenation condensation, accompanied by an augmentation of C-C and H-H bonds and a diminution of C-O and C-H bonds. Additionally, the rare graphitization phenomenon was observed, suggesting a remarkable degree of structural organization in pMP. Overall, the results of ReaxFF MD simulations complement experimental observations, successfully reproducing the microstructure of pMP and atomic-scale pyrolysis behavior, thereby providing invaluable insights for the rational guidance of efficient utilization of pMP and other related carbonaceous precursors.

Two critical membranes. How does the chloroplast envelope affect plant acclimation properties?

Chloroplasts play a pivotal role in the metabolism of leaf mesophyll cells, functioning as a cellular hub that orchestrates molecular reactions in response to environmental stimuli. These organelles contain complex protein machinery for energy conversion and are indispensable for essential metabolic pathways. Proteins located within the chloroplast envelope membranes facilitate bidirectional communication with the cell and connect essential pathways, thereby influencing acclimation processes to challenging environmental conditions such as temperature fluctuations and light intensity changes. Despite their importance, a comprehensive overview of the impact of envelope-located proteins during acclimation to environmental changes is lacking. Understanding the role of these proteins in acclimation processes could provide insights into enhancing stress tolerance under increasingly challenging environments. This review highlights the significance of envelope-located proteins in plant acclimation.

Hydrogel Containing Propolis: Physical Characterization and Evaluation of Biological Activities for Potential Use in the Treatment of Skin Lesions.

Skin injury affects the integrity of the skin structure and induces the wound healing process, which is defined by a well-coordinated series of cellular and molecular reactions that aim to recover or replace the injured tissue. Hydrogels are a group of promising biomaterials that are able to incorporate active ingredients for use as dressings. This study aimed to synthesize hydrogels with and without propolis extract and evaluate their physical characteristics and biological activities in vitro for potential use as active dressings in the treatment of skin lesions. The antifungal [Candida albicans (C. albicans) and Candida tropicalis (C. tropicalis)] and antibacterial [Staphylococcus aureus (S. aureus), Pseudomonas aeruginosas (P. aeruginosas) and Escherichia coli (E. coli)] activity was assessed by the microdilution method in plates and antioxidant potential by the reduction of the phosphomolybdate complex. The hydrogels showed good water absorption capacity, high solubility, and high gel fraction, as well as good porosity, water retention, and vapor transmission rates. They revealed a totally amorphous structure. The extract and the hydrogels containing the propolis extract (1.0% and 2.5%) did not inhibit fungal growth. However, they showed antibacterial activity against strains of S. aureus and P. aeruginosas. Regarding the E. coli strain, only the extract inhibited its growth. It showed good antioxidant activity by the evaluation method used. Therefore, the hydrogels containing propolis extract can be a promising alternative with antibacterial and antioxidant action for use as dressings for the treatment of skin lesions.

KEGG: biological systems database as a model of the real world.

KEGG (https://www.kegg.jp/) is a database resource for representation and analysis of biological systems. Pathway maps are the primary dataset in KEGG representing systemic functions of the cell and the organism in terms of molecular interaction and reaction networks. The KEGG Orthology (KO) system is a mechanism for linking genes and proteins to pathway maps and other molecular networks. Each KO is a generic gene identifier and each pathway map is created as a network of KO nodes. This architecture enables KEGG pathway mapping to uncover systemic features from KO assigned genomes and metagenomes. Additional roles of KOs include characterization of conserved genes and conserved units of genes in organism groups, which can be done by taxonomy mapping. A new tool has been developed for identifying conserved gene orders in chromosomes, in which gene orders are treated as sequences of KOs. Furthermore, a new dataset called VOG (virus ortholog group) is computationally generated from virus proteins and expanded to proteins of cellular organisms, allowing gene orders to be compared as VOG sequences as well. Together with these datasets and analysis tools, new types of pathway maps are being developed to present a global view of biological processes involving multiple organism groups.

Lying or Standing of Thiophene on a Surface Determines the Reaction Difference.

Adsorption configurations of molecules on a surface play an important role in the on-surface reaction. In the on-surface synthesis reaction, most of the molecules prefer the lying adsorption configuration to maximize the interaction between the molecule and substrate. In this work, we report an on-surface study of 2,3,4,5-tetrabromothiophene by scanning tunneling microscopy, density functional theory, and X-ray photoelectron spectroscopy. Due to different interactions between thiophene and metal surfaces, lying or standing configurations of 2,3,4,5-tetrabromothiophene can be selected by the choice of metal substrates. Moreover, a catalytic role of the metal substrate in the molecular reaction with lying and standing adsorption configurations is demonstrated at the molecular level. This work broadens the understanding of thiophene's configurations in surface reactions and the product diversity driven by adsorption configurations. It also offers a guiding framework for synthesizing multifunctional materials by thiophene derivatives.

Enhanced DC surface discharge characteristics of epoxy composites treated by dielectric barrier discharge plasma fluorination and its mechanisms

Surface flashover is a destructive high-voltage discharge phenomenon greatly limiting the update of modern power electronic and electrical equipment. Surface plasma treatment is a high-energy, eco-friendly, and convenience method, it changes the surface properties and owns potential to improve flashover voltage. In the present work, plasma fluorination (PF) technique are used to treat EP/Al2O3 composites, surface morphology, element and bonds content, surface trap, conductivity, charging, and DC flashover voltage are tested and simulated, the effects of plasma on surface discharge are explained through the investigation from microscopic molecular reactions to macroscopic flashover characteristics. It indicates the 20 min PF modified sample exhibits the superior DC flashover performance, increasing by 17 % compare to untreated sample. During PF modification, the epoxy chains are degraded and fluorinated, the degradation rather than fluorination of molecular chains introduce large amounts of shallow traps into the composites, accelerating carriers’ migration and improving surface conductivity, causing surface charges to dissipate through surface conductance. Consequently, the surface electric field distortion degree reduces, and the subsequent gas ionization and plasma formation in the gas phase is suppressed, leading to the improvement of DC flashover voltage after PF modifications.

First-principles thermodynamical modeling of molecular reactions on α-U(001) and α-UH3(001) surfaces and their influence on hydrogen activation

Density functional theory calculations coupled with thermodynamic analysis have been performed to investigate the reactions of hydrogen and impurity gases including O2, CO2, CO, N2 on α-U(001) and α-UH3(001) surfaces. Binding strength of adsorbates on α-UH3 is calculated to be weaker than α-U, suggesting enhanced poisoning-resistant properties of U-hydride compared to its metallic state. Surface phase diagrams of U under binary H2-O2, H2-N2 and H2-CO gaseous environments show that while N and C elements prefer to stay in their hydrogenated states on the hydride surface, isolated O atoms favorably interact with both α-U(001) and α-UH3(001), indicating the heavily poisoning effect of impurities containing oxygen. Global optimization of partially oxidized α-U(001) slabs induces surface geometry reconstruction and the activity of oxidized surfaces toward hydrogen adsorption can be linearly correlated with local electronic and atomic properties of the adsorption site.

Degradation Mechanism and Enhanced Stability of Organolithium for Chemical Lithiation

AbstractOrganolithium solutions, especially Li‐arene solutions (LASs) with high reactivity and controllable redox potentials, have gained significant attention because of their wide applications in chemical lithiation, liquid anodes, and battery recycling. However, the sudden loss of reactivity when stored or applied at room temperature is still puzzling and inhibits the application of LASs. In this work, the degradation mechanism of LASs is fully investigated and revealed by combining various experimental characterization and computational simulations. A hierarchical reaction mechanism for lithium biphenyl/2‐methyl tetrahydrofuran (Li‐Bp‐2MT), a lithiation solution used for most anodes, explains degradation and side product formation. Specifically, the dimerization of the active component Li1Bp[2MT]1 forms an inactive dimer that is irreversibly reduced in the presence of locally accumulated highly reductive Li0. This reaction mechanism reveals the atomic origins of lithiation solution deactivation and accounts for all solid and gaseous byproducts. LiH is identified as the dominating solid byproduct, indicating irreversible destruction of the active components and facilitating side reactions producing H2 and CH4. Based on reaction mechanism insights, modifying molecular interactions and reaction kinetics are experimentally shown to inhibit Li0 aggregation kinetics, enhancing long‐term prelithiation performance. This research provides comprehensive guidelines for practical applications of LASs.

Research on the dynamics and mechanism of thermal cracking of coal-based endothermic hydrocarbon fuels

Thermal cracking of endothermic hydrocarbon fuels (EHF) plays an important role in the endothermic process when the fuel temperature exceeds the supercritical temperature. To gain a deeper understanding of the thermal cracking behavior of EHF, this work discusses the thermal cracking law and reaction mechanism of coal-based EHF at different temperatures through static thermal cracking experiments, and establishes a total molecular reaction dynamics model containing 34 species and 24-step reactions based on product distribution. The results show that in the temperature range of 450℃ to 500℃, the gas phase yield of the fuel increases linearly from 8% to 56%, and the conversion rate reaches up to 96.1%. The kinetic reaction of thermal cracking conforms to the primary kinetic equation, the cracking rate constant k is between 1.08×10-4~7.92×10-4s-1, the activation energy Ea=184.47±11.5kJ∙mol-1, and the precursor factor lnA=21.61±3.0. Gas phase products include hydrogen, methane, ethane, ethylene, propane and butane. Liquid phase products include paraffins, alkyldecahydronaphthalenes and aromatic hydrocarbons. As the cracking depth increases, the degree of fuel branching first increases and then decreases, up to 0.33. Paraffins and alkyldecahydronaphthalenes are gradually converted into olefins, cyclic olefins, benzene, naphthalene, indene, fluorene and pyrene and other compounds. Based on the product distribution, the reaction mechanism of thermal cracking of coal-based EHF is speculated to include single-molecule β-cracking, bimolecular F-S-S, intramolecular H-transfer, cyclization and isomerization mechanisms.

Detection of Adenovirus Among a Sample of Hemodialysis Patients in Baghdad city

Background: Adenovirus is a DNA virus that was identified in the 1950s from cases of atypical pneumonia in military recruits. Most of the elevated serotype group has been isolated from People who are immunocompromised. While most viral infections are self-limiting, those that affect people with impaired immune systems can be significantly more hazardous and occasionally fatal. Due to increased rates of viral infection, individuals whose renal function has reached its end are suffering from impaired immune responses. The instant study was designed to detect the infection with adenovirus among HD patients in Baghdad city. Objective: To detect of adenovirus in hemodialysis (HD) patients. Methods: In this cross-sectional study, a total of ninety samples patients on maintenance HD attending the Dialysis centers of Al-Kadhimiya Educational Hospital and Al-Yarmouk Teaching Hospital and Al-Shu’ala General Hospital in the period from November 2023 to March 2024. Using enzyme linked immunosorbent assay (ELISA) kit, serum samples were examined for the existence of adenovirus-specific immunoglobulin (IgG) and conformation by using molecular polymerase chain reaction (PCR). Results: Out of 90 hemodialysis patients, the seropositive result for adenovirus-IgG was 41 (68.33). While 16 (26.67) patients were positive by PCR with significant difference (p≤0.01). In addition, 22 (36.67%) patients were males and 19 (31.67%) were females. Conclusions: Patients undergoing HD are susceptible to adenovirus infection, the sero-prevalence of adenovirus in patients considered as risk factor.

Novel hybrid treatment for canal water recycling by integrating coagulation, catalytic ozonation, and filtration for agricultural sustainability

This study employed a novel approach, utilizing recycled alumina flocs after coagulation/flocculation (C/F) as a catalyst in catalytic ozonation (CO), along with the auxiliary catalyst sodium zeolite (Na-Z), where alumina produces hydroxyl radicals, and zeolite enhances molecular ozone reactions. This synergistic strategy focuses on treating contaminated canal water, recognizing that the presence of various pollutants can reduce the efficacy of a singular catalyst type. In the current investigation, alum, Na-Z, and rice husk (RH) were applied as a coagulant, catalyst, and filter media in C/F, CO, and filtration processes respectively. Four treatment technologies (C/F, O3, O3/Na-Z, and RHF) were studied independently and in four different combinations (O3–C/F, C/F–O3, C/F–O3/Na-Z, and C/F–O3/Na-Z–RHF) for the first time and their efficacious performance was evaluated. It was revealed that the combination-IV (C/F–O3/Na-Z–RHF) was a more efficient and economical treatment than others. This novel integrated treatment C/F–O3/Na-Z–RHF has remarkable removal efficiency of 99 %, 99 %, 85 %, 93 %, 100 %, 89 %, and 93 % for TSS, turbidity, COD, BOD5, fecal coliforms, cadmium, and copper respectively, under optimized working conditions. Also, treated canal water complied with the studied irrigation water quality guidelines. Notably, this efficient treatment combination halved the treatment time compared to others, potentially reducing the electrical energy demand of 11.45 kWh.m−3 and the overall operational treatment cost of 1.62 USD.m−3. Hence, the application of this efficient hybrid treatment system contributed to recycling canal water for agricultural use, livestock, and pasture watering, playing a crucial role in mitigating the water crisis.

Diagnostic Study Of Bladder Cancer Using Urine Methylation Biomarkers Of Iraqi Patients

Background: Bladder cancer (BC) is the 4th most frequently occurring malignancy and the 9th most common cause of death worldwide in men. The invasive and metastatic form of the cancer is the main cause of death or unfavorable prognosis for BC patients. The presence of a bladder tumor is often discovered after episodes of painless macroscopic hematuria. At initial diagnosis, the disease is non-muscle-invasive in approximately 75% of patients. In recent years, detecting aberrantly methylated DNA in urine has emerged as a promising and noninvasive approach to aid BC diagnosis. Objective: To detect bladder tumors in Iraqi patients. Methods: In this cross-sectional study, sixty cases were suspected of having bladder tumors according to the opinion of the physician and some signs and symptoms, the best sign was hematuria in urine (per diagnosis). An additional 30 healthy controls with similar age and sex were recruited as control groups, with an average age of 37_85 years. from Baghdad Medical City / Ghazi al–Hariri Teaching Hospital and AlKindi Specialized Hospital during the period from September / 2023 to April / 2024. Using molecular polymerase chain reaction (high-resolution melting-PCR). Results: Out of 60 bladder inflammations, the result of hypermethylation genes ZNF154, EOMES, and POU4F2, Sensitivity were (71.7, 85, and 75) %, and Specificity (60, 33.3, and 50) % respectively with high significant differences (p < 0.01). In addition. Conclusions: Detecting DNA hypermethylation is considered a good diagnosis method for bladder tumors.

Amine-modified SiO2 aerogel for efficient adsorption of low-pressure CO2: Response surface methodology optimization and adsorption mechanism

Amine-modified SiO2 aerogel (AMSA) has shown tremendous potential in CO2 capture due to its unique three-dimensional network structure and excellent stability. However, it still faces many challenges in the preparation optimization, adsorption enhancement at low CO2 partial pressure, and mechanism elucidation. Hence, in this paper, the response surface methodology is employed for the first time and the optimal preparation conditions for AMSA are determined. A regression model is successfully established to accurately predict the CO2 adsorption capacity of AMSA under different synthesis conditions (with a relative error of only 0.98 %). Additionally, the AMSA prepared at optimal conditions exhibits high CO2 adsorption capacity of 2.11 mmol/g and excellent stability (only decreased by 1.44 % after 8 cycles) at 10 % CO2 partial pressure, indicating enormous application potential. Notably, the CO2 adsorption mechanism by AMSA at different temperatures and partial pressures are revealed in detail through fitting with the Freundlich isotherm and the double-exponential model, as well as thermodynamic parameter calculations. Firstly, the CO2 adsorption behavior belongs to the multi-layer adsorption behavior with uneven energy of active sites. Secondly, the CO2 adsorption capacity and rate are jointly controlled by molecular motion and chemical reaction equilibrium, diffusion and chemical reaction steps, respectively. Finally, the adsorption process is exothermic and spontaneous, and the level of disorder decreases at the gas-solid interface. This study not only achieves efficient adsorption of low-pressure CO2, but also deepens the understanding of gas-solid interface adsorption mechanisms, providing scientific basis and technological support for the development of novel efficient AMSA adsorbent materials.

Application of Augmented Reality in Chemistry Education: A Systemic Review Based on Bibliometric Analysis from 2002 to 2023

This extensive bibliometric analysis examines Augmented Reality (AR) adoption and its effects on chemistry education from 2002 to 2023. AR's interaction, three-dimensional visualizations of molecular structures and reactions prove as a promising method for chemical concepts that are ever-increasingly sophisticated and for educational methods that tend to be less on repetition and more engagement. AR, by supplementing digital elements into the real world, enhances the visualization of more abstract chemical principles. VOSviewer and Biblioshiny were implemented for the visualization and analysis of Scopus database scholarly articles, conference proceedings, and educational case studies. Using this approach, relevant trends, themes, and the development of AR applications in chemistry education have been revealed. It is, therefore, obvious that the integration of AR in chemistry curricula has increased by far since the comprehension and student engagement in chemistry improved. AR applications improved spatial reasoning, which helps students understand molecular geometries and chemical reactions. This analysis shows that AR can be used for augmented textbooks and immersive lab simulations, demonstrating its educational flexibility. AR is a major step toward interactive and effective chemistry literacy. The study highlights AR in chemistry education and addresses emerging issues that will advance this dynamic field.

Quantitative x-ray scattering of free molecules

Abstract Advances in X-ray free electron lasers have made ultrafast scattering a powerful method for investigating molecular reaction kinetics and dynamics. Accurate measurement of the ground-state, static scattering signals of the reacting molecules is pivotal for these pump-probe X-ray scattering experiments as they are the cornerstone for interpreting the observed structural dynamics. This article presents a data calibration procedure, designed for gas-phase X-ray scattering experiments conducted at the Linac Coherent Light Source X-ray Free-Electron Laser at SLAC National Accelerator Laboratory, that makes it possible to derive a quantitative dependence of the scattering signal on the scattering vector. A self-calibration algorithm that optimizes the detector position without reference to a computed pattern is introduced. Angle-of-scattering corrections that account for several small experimental non-idealities are reported. Their implementation leads to near quantitative agreement with theoretical scattering patterns calculated with ab-initio methods as illustrated for two X-ray photon energies and several molecular test systems.