Molecular Reaction Research Articles

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.

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

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

VIROLOGICAL SURVEILLANCE OF RESPIRATORY VIRUSES DURING THE 2022-2023 FLU SEASON IN ROMANIA

Acute respiratory infections are a major public health concern. They are difficult to control and affect a large part of the population. This respiratory surveillance report summarizes key insights into circulating respiratory viruses, including influenza, SARS-CoV-2, respiratory syncytial virus (RSV), parainfluenza virus (PIV), human metapneumovirus (hMPV), rhinovirus (RV), coronaviruses (hCoV), adenoviruses (AdV), enteroviruses (EV), and bocaviruses (BoV) during the 2022-2023 season in Romania. From week 40/2022, 5103 clinical specimens were collected and sent to the National Influenza Centre in Cantacuzino NMMIRD. Specific genetic materials of respiratory viruses were detected using the real-time molecular polymerase chain reaction (RT-PCR) method using commercial kits and in-house optimized PCR tests. Six hundred and ninety-two clinical specimens were identified with PCR-confirmed influenza type A and B (A/H1pdm09, A/H3, and B/Victoria), and 106 were detected for other respiratory viruses (hCoV, hMPV, RSV, RV, AdV, PIV4, and EV) between October 2022 and April 2023. Influenza A predominated at the start of the season, with both subtypes (H1pdm09 and H3) co-circulating, but as the season progressed, the influenza B/ Victoria lineage viruses became circulating at higher proportions. The highest infection rate was in individuals aged 15-49 (37%). The 2022-2023 influenza season marked the return of influenza virus activity to almost pre-pandemic levels in Romania. Virus characterization data determine the similarity of circulating viruses to the influenza vaccine components. Surveillance is critical during flu season. In addition to the dominant flu virus, other noninfluenza viruses have been identified.

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 for efficient adsorption of low-pressure CO2: Response surface methodology optimization and adsorption mechanism

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.

Insights into the catalytic mechanism of calcium species during char-H2O/CO2 gasification based on molecular reaction dynamics

Insights into the catalytic mechanism of calcium species during char-H2O/CO2 gasification based on molecular reaction dynamics

Advances in Liquid-Phase Assembly of Clusters into Single-Walled Carbon Nanotubes.

Insight into the behaviors of molecules in confined space is highly desired for the deep understanding of the mechanism of chemical reactions in a microenvironment. Yet the direct access of molecular evolutions at atomic resolution in nanoconfinements is still challenging. Among various guests, atomically precise clusters with well-defined structures are better suited for monitoring the chemical and physical processes in nanochannels because of their visibility under electron microscopy and identical structures that ensure homogeneous interactions. Developing an efficient method for assembling clusters into a confined space is essential for advancing mechanisms of these processes. In this Perspective, we provide an overview of the assembly of clusters into single-walled carbon nanotubes (SWCNTs) in the liquid phase. We begin with the introduction of assembling methodologies, followed by a discussion of mechanisms of confined assembly in liquids. The host-guest interactions between clusters and nanotubes and the molecular reactions in nanochannels revealed by transmission electron microscopy are unveiled, and the cluster@SWCNT heterostructure-based emerging applications are highlighted. At the end, we discuss the challenges and opportunities and expound our outlook in this field.

Skeletal Editing by Hypervalent Iodine Mediated Nitrogen Insertion.

Hypervalent iodine reagents are versatile and readily accessible reagents that have been extensively applied in contemporary synthesis in modern organic chemistry. Among them, iodonitrene (ArI=NR), is a powerful reactive species, widely used for a single-nitrogen-atom insertion reaction, and skeletal editing to construct N-heterocycles. Skeletal editing with reactive iodonitrene components has recently emerged as an exciting approach in modern chemical transformation. These reagents have been extensively used to produce biologically relevant heterocycles and functionalized molecular architectures. Recently, the insertion of a nitrogen-atom into hydrocarbons to generate N-heterocyclic compounds using hypervalent iodine reagents has been a significant focus in the field of molecular editing reactions. In this review, we discuss the rapidly emerging field of nitrene insertion, including skeletal editing and nitrogen insertion, using hypervalent iodine reagents to access nitrogen-containing heterocycles, and the current mechanistic understanding of these processes.

Automation and Miniaturization of Golden Gate DNA Assembly Reactions Using Acoustic Dispensers.

Golden Gate cloning has become one of the most popular DNA assembly techniques. Its modular and hierarchical structure allows the construction of complex DNA fragments. Over time, Golden Gate cloning allows for the creation of a repository of reusable parts, reducing the cost of frequent sequence validation. However, as the number of reactions and fragments increases, so does the cost of consumables and the potential for human error. Typically, Golden Gate reactions are performed in volumes of 10-25μL. Recent technological advances have led to the development of liquid handling robots that use sound to transfer liquids in the nL range from a source plate to a target plate. These acoustic dispensers have become particularly popular in the field of synthetic biology. The use of this technology allows miniaturization and parallelization of molecular reactions in a tip-free manner, making it sustainable by reducing plastic waste and reagent usage. Here, we provide a step-by-step protocol for performing and parallelizing Golden Gate cloning reactions in 1μL total volume.

Dynamics of the Aspiration of Charged Droplets into a LC-ESI-MS System.

Electrospray ionization (ESI) enables coupling between liquid chromatography (LC) and mass spectrometry (MS). Since it is a gentle ionization method, it is frequently used for the analysis of large biomolecules. In recent years, several experimental setups have demonstrated that the use of ESI results in the formation of charged droplets that are aspirated into the vacuum systems of mass spectrometers. This results in a variety of consequences, such as instrument contamination, which can impede the analytical performance. We investigate the signatures of aspirated charged droplets with a commercial LC-ESI-MS system at analytical conditions. Previous observations without LC coupling are reproduced and show that significant droplet aspiration is probably taking place at analytical LC-ESI-MS conditions. This common phenomenon likely decreases the instrument sensitivity. Analyte can be released by isolation and fragmentation of droplet fragments; thus, aspirated droplets can mask analyte even in the mass analyzer region. The complex morphology of droplet MS/MS mass spectra is highly reproducible at the same experimental conditions. This implies the existence of distinct molecular reaction pathways of the droplet fragments. To assess the effect of droplet aspiration on analytical applications, relevant method and ion source parameters, which are commonly varied during method optimization, were investigated. Further variations of the solvent composition revealed that the aspirated droplets and their fragmentation are particularly sensitive to the solvent composition and thus also to the LC solvent gradient in an analytical experiment.

Freezing Functional Nucleic Acids: From Molecular Reactions to Surface Immobilization.

Biochemical reactions are typically slowed down by decreasing temperature. However, accelerated reaction kinetics have been observed for a long time. More recent examples have highlighted the unique role of freezing in fabricating supermaterials, degrading environmental contaminants, and accelerating bioreactions. Functional nucleic acids are DNA or RNA oligonucleotides with versatile properties, including target recognition, catalysis, and molecular co4mputing. In this review, we discuss the current observations and understanding of freezing-facilitated reactions involving functional nucleic acids. Molecular reactions such as ligation/conjugation, cleavage, and hybridization are discussed. Moreover, freezing-induced DNA-nanoparticle conjugations are introduced. Then, we describe our effect in immobilizing DNA on bulk surfaces. Finally, we address some critical questions and research opportunities in the field.

Experimental studies of H2/Ar plasma in a cylindrical inductive discharge with an expansion region

Abstract The electrical parameters of H2/Ar plasma in a cylindrical inductive discharge with an expansion region are investigated by a Langmuir probe, where Ar fractions range from 0% to 100%. The influence of gas composition and pressure on electron density, the effective electron temperature and the electron energy probability functions (EEPFs) at different spatial positions are present. In driver region, with the introduction of a small amount of Ar at 0.3 Pa, there is a rapid increase in electron density accompanied by a decrease in the effective electron temperature. Additionally, the shape of the EEPF transitions from a three-temperature distribution to a bi-Maxwellian distribution due to an increase in electron–electron collision. However, this phenomenon resulting from the changes in gas composition vanishes at 5 Pa due to the prior depletion of energetic electrons caused by the increase in pressure during hydrogen discharge. The EEPFs for the total energy in expansion region is coincident to these in the driver region at 0.3 Pa, as do the patterns of electron density variation between these two regions for differing Ar fractions. At 5 Pa, as the discharge transitions from H2 to Ar, the EEPFs evolved from a bi-Maxwellian distribution with pronounced low energy electrons to a Maxwellian distribution in expansion region. This evolve may be attributed to a reduction in molecular vibrational excitation reactions of electrons during transport and the transition from localized electron dynamics in hydrogen discharge to non-localized electron dynamics in argon discharge. In order to validate the experimental results, we use the COMSOL simulation software to calculate electrical parameters under the same conditions. The evolution and spatial distribution of the electrical parameters of the simulation results agree well with the trend of the experimental results.

Structural, spectroscopic, fluorescent, and computational studies of binuclear copper (II) and zinc (II) complexes with an asymmetric salamo‐type ligand

Salamo‐type ligand H2L was designed and synthesized and reacted with Cu (II) and Zn (II) acetate, respectively, to obtain two binuclear Cu (II) and Zn (II) complexes: [Cu2(L)2]·2CH3OH (1) and [Zn2(L)2] (2) having the same coordination number but distinct geometries. Complex 1 is a Cu (II) complex containing two crystalline ethanol molecules, where two Cu (II) atoms are surrounded by two utterly deprotonated (L)2− parts, forming slightly twisted tetragonal pyramidal configurations of pentacoordinate. In complex 2, two utterly deprotonated (L)2− parts surround two Zn (II) atoms, forming pentadentate twisted triangular bipyramidal configurations. The complexes were elucidated via IR analyses and ultraviolet spectroscopy. Using DFT theoretical calculation, MEPs, IRI, and Hirshfeld surface analysis to investigate further the molecular interactions and reaction sites. Ultimately, the fluorescence characteristics of H2L and its complexes 1 and 2 were discussed.

Radial basis function neural network and overlay sampling uniform design toward polylactic acid molecular weight prediction

Radial basis function neural network and overlay sampling uniform design toward polylactic acid molecular weight prediction

Study on combustion characteristics of crustacean biomass derived fuel coupled with in-situ capture of SO2 based on pulsed microwave radiation

Study on combustion characteristics of crustacean biomass derived fuel coupled with in-situ capture of SO2 based on pulsed microwave radiation

Experimental investigation and molecular reaction mechanism of methane/powdered coal deflagrations inhibited by neosynthetic fly-ash inhibitors

Experimental investigation and molecular reaction mechanism of methane/powdered coal deflagrations inhibited by neosynthetic fly-ash inhibitors

Construction of “ant-like tentacle” structure for ultra-sensitive detection of low-concentration ammonia through colorimetric fluorescent dual-signal gas-sensitive cotton fabric

Construction of “ant-like tentacle” structure for ultra-sensitive detection of low-concentration ammonia through colorimetric fluorescent dual-signal gas-sensitive cotton fabric