Chemical Hardness Research Articles

Microstructure and mechanical properties of SiMo ductile cast irons alloys with varied Mo and Nb contents

Four silicon and molybdenum (SiMo) ductile cast irons (DCI) alloys were produced with the intention of evaluating the possibility of substituting molybdenum (Mo) by niobium (Nb) for cost reduction purposes. These alloys were evaluated in terms of their chemical composition, microstructure, hardness and tensile properties at room and high temperatures (800 °C). Results show that substitution of Mo by Nb does not change the mechanical properties of the DCI alloys significantly either at room or high temperatures.

Pd(II), Pt(II), Zn(II), Cd(II) and Hg(II) complexes of the newly prepared 1,2-benzo- isothiazol-3(2H)-dithiocarbamate (BIT-DTC) ligand

In the current work, we report the synthesis and characterization of new dithiocarbamate complexes derived from 1,2-benzoisothiazol-3(2H)-one (BitH). The ligand was synthesized by treating the BitH with carbon disulfide in a basic solution. The NMR technique confirmed the preparation of the ligand. The treatment of the Bit-dtcNa with the metal salt’s solution afforded the complexes of the type [M(Bit-dtc)2]; M = Zn, Cd, Hg, Pd, and Pt. The complexes were characterized via FT-IR and 1H-NMR techniques. The Zn, Pd, and Pt complexes were investigated theoretically, and some of their quantum properties were determined. These parameters include HOMO-LUMO energies, electron affinity, ionization potential, chemical hardness, dipole moment and the total energies of the optimized structures. Moreover, the surface structure of Zn and Hg complexes were investigated by SEM and XRD techniques. The SEM pattern showed a cubic structures for the Zn complex while the Hg complex appeared as a nano rods structure. The calculated average particle sizes for Zn and Hg complexes were 23 and 26 nm, respectively. KEY WORDS: Dithiocarbamate, 1,2-Benzoisothiazol-3(2H)-one, DFT, SEM, XRD Bull. Chem. Soc. Ethiop. 2024, 38(3), 889-899. DOI: https://dx.doi.org/10.4314/bcse.v38i4.6

Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster

AbstractTo delve into the microscopic property variations of the ConMoP(n = 1 ~ 5) cluster, this study employs density functional theory at the B3LYP/def2‐TZVP quantum chemistry level. The paper conducts a comprehensive theoretical analysis of the clusters, examining parameters such as bond lengths, bond angles, electronic localization function (ELF), interaction region indicator function (IRI), independent gradient model based on the Hirshfeld partition, deformation density, electronic space range, chemical hardness and softness, polarizability, and dipole moment. The optimization process reveals 16 stable configurations for the ConMoP(n = 1 ~ 5) cluster, predominantly taking on a steric form. As the cluster size increases, the electronic delocalization of Co atoms intensifies, while the electronic properties of Mo atoms remain relatively stable. Notably, P atoms maintain a high degree of electronic delocalization. The interatomic forces within the clusters predominantly exhibit covalent bonding, with no evident repulsive effects observed between atoms. The bonding between metal atoms in the clusters leans toward a preference for covalent interaction. The degree of dispersion in the clusters increases with their growth, particularly evident in configuration 5‐a, which displays a broader spatial distribution. Configuration 3‐a demonstrates the most favorable activity, showcasing a relatively stable structure. Overall, configuration 3‐a emerges as a focal point for catalytic reactions. This article provides a more comprehensive analysis of the ConMoP(n = 1 ~ 5) cluster, yielding diverse results and enhancing the theoretical understanding of this cluster.

Bimetal-Organic Frameworks Incorporating Both Hard and Soft Base Active Sites for Heavy Metal Ion Capture.

The design and synthesis of stable porous materials capable of removing both hard and soft metal ions pose a significant challenge. In this study, a novel metal-organic framework (MOF) adsorbent named CdK-m-COTTTB was developed. This MOF material was constructed using sulfur-rich m-cyclooctatetrathiophene-tetrabenzoate (m-H4COTTTB) as the organic ligand and oxygen-rich bimetallic clusters as the inorganic nodes. The incorporation of both soft and hard base units within the MOF structure enables effective removal of various heavy metal ions, including both soft and hard acid species. In single-component experiments, the adsorption capacity of CdK-m-COTTTB for Pb2+, Tb3+, and Zr4+ ions reached levels of 636.94, 432.90, and 357.14 mg·g-1, respectively, which is comparable to specific MOF absorbents. The rapid adsorption process was found to be chemisorption. Furthermore, CdK-m-COTTTB exhibited the capability to remove at least 12 different metal ions in both separate and multicomponent solutions. The material demonstrated excellent acid-base stability and renewability, which are advantageous for practical applications. CdK-m-COTTTB represents the first reported pristine MOF material for the removal of both hard and soft acid metal ions. This work serves as inspiration for the design and synthesis of porous crystalline materials that can efficiently remove diverse heavy metal pollutants.

An innovative form of the essential trace element copper for fortification of dairy products

Microelementosis is a disease associated with a deficiency of certain vital microelements. Today, there are ways to combat the lack of essential micronutrients. In this article, the mechanochemical synthesis of a triple copper-containing complex with ascorbic acid and L-isoleucine, an essential amino acid, was carried out. Examination of the sample by X-ray diffractometry showed that the sample has a trigonal crystal structure with space group P31c. As a result of computer quantum chemical modeling, the values of the difference in total energy, chemical hardness, energy of the highest occupied molecular orbital and the lowest unoccupied molecular orbital were determined. We determined the optimal option for the interaction of copper with vitamin C and L-isoleucine, where the binding occurs through hydroxyl groups attached to the C2 and C3 atoms of ascorbic acid, and through the carboxyl group and α-amino group of isoleucine. The sample was examined by IR spectroscopy and confirmed by computer modeling data. The stability of the resulting complex was studied depending on the technological parameters — pH, temperature and exposure time. Using the Greco-Latin square method, a matrix for planning a multifactorial experiment was compiled. An analysis of the dependence of the change in optical density (∆ D) on pH, temperature and exposure time showed that the pH of the medium and the temperature of the solution have a significant effect on ∆ D: an increase in the pH of the medium and the temperature of the solution leads to an increase in ∆ D. Exposure time does not have a significant effect to change the optical density value (∆ D). The parameters at which sample stability is observed correspond to the lowest values of ∆ D: pH = 3–8, t = 25–70, τ = 5–15. The effect of the concentration of a copper-containing complex on the physicochemical parameters of milk was studied. It has been established that the optimal concentration of copper ascorbate isoleucinate for fortifying dairy products is 0.005 mol/l or less. Next, an organoleptic assessment of the indicators of milk enriched with copper ascorbate isoleucinate was carried out. The analysis of the results showed that the organoleptic parameters (smell and taste) of milk enriched with ascorbate-isoleucinate of copper are 0.1 points higher than those of milk enriched with the inorganic form of the essential trace element copper and 0.3 points lower than that of the control milk sample.

Effect of hydroxy groups on structural, electronic, and biological properties of methyl carbazate containing hydroxy benzaldehyde-based imines. A combined experimental and theoretical investigation

Interactions present in differently substituted hydroxy based imine derivatives were characterised and identified by the utilisation of spectroscopic techniques in conjunction with X-ray crystallography and theoretical computations. All the target compounds ‘a-c’ crystallises in monoclinic crystal system with P21/c and C2/c space groups. CH…Pi and Pi…Pi interaction are the characteristic interactions present in the target compounds ‘a-c’ The most significant contributions to the crystal packing were found using Hirshfeld surface analysis, and potential contact points were identified. H…H, O…H and C…H contacts and π stacking interactions are the dominant contacts observed in all the crystals these results showed that hydrogen bonding and hydrophobic interactions were significantly present. Furthermore, investigations related to calculations of the molecular electrostatic potential and frontier molecular orbital (highest occupied–lowest unoccupied) were carried out for the optimised structure. The HOMO-LUMO energy gap made it possible to determine the molecule's chemical hardness, chemical inertness, electronegativity, and electrophilicity index, which showed its possible kinetic stability and reactivity. The target compounds' predicted activity spectra (PASS) showed that these compounds exhibit significant Testosterone 17beta-dehydrogenase (NADP+) inhibition activity, with Pa 7.18–7.95. Finally, Testosterone 17beta-dehydrogenase (NADP+) (PDB-ID 3KLP) was used to conduct molecular docking investigations of compounds ‘a-c’. Due to their tiny size and lack of rigidity, which enable them to bind well at any position, a and b exhibit higher binding free energies of -7.08 and -7.00 kcal/mol and inhibition constants of 0.1 and 1.2 µM than compound c.

Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling

In a step towards understanding the structure–property relationship among Synthetic Cathinones (SCs), a combined methodology based on Density Functional Theory (DFT), Administration, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions, docking and molecular dynamics simulations have been applied to correlate physicochemical descriptors of various SCs to their biological activity. The results from DFT and molecular docking studies correlate well with each other explaining the biological activity trends of the studied SCs. Quantum mechanical descriptors viz. polarizability, electron affinity, ionization potential, chemical hardness, electronegativity, molecular electrostatic potential, and ion interaction studies unravel the distinguishingly reactive nature of Group D (pyrrolidine substituted) and Group E (methylenedioxy and pyrrolidine substituted) compounds. According to ADMET analysis, Group D and Group E molecules have a higher probability of permeating through the blood–brain barrier. Molecular docking results indicate that Phe76, Ala77, Asp79, Val152, Tyr156, Phe320, and Phe326 constitute the binding pocket residues of hDAT in which the most active ligands MDPV, MDPBP, and MDPPP are bound. Finally, to validate the derived quantum chemical descriptors and docking results, Molecular Dynamics (MD) simulations are performed with homology-modelled hDAT (human dopamine transporter). The MD simulation results revealed that the majority of SCs remain stable within the hDAT protein’s active sites via non-bonded interactions after 100 ns long simulations. The findings from DFT, ADMET analysis, molecular docking, and molecular dynamics simulation studies complement each other suggesting that pyrrolidine-substituted SCs (Group D and E), specifically, MPBP and PVN are proven potent SCs along with MDPV, validating various experimental observations. Communicated by Ramaswamy H. Sarma

A Functional Air-Stable Li9.8GeP1.7Sb0.3S11.8I0.2 Superionic Conductor for High-Performance All-Solid-State Lithium Batteries.

Solid-state electrolytes (SSEs) based on sulfides have become a subject of great interest due to their superior Li-ion conductivity, low grain boundary resistance, and adequate mechanical strength. However, they grapple with chemical instability toward moisture hypersensitivity, which decreases their ionic conductivity, leading to more processing requirements. Herein, a Li9.8GeP1.7Sb0.3S11.8I0.2 (LGPSSI) superionic conductor is designed with a Li+ conductivity of 6.6 mS cm-1 and superior air stability based on hard and soft acids and bases (HSAB) theory. The introduction of optimal antimony (Sb) and iodine (I) into the Li10GeP2S12 (LGPS) structure facilitates fast Li-ion migration with low activation energy (Ea) of 20.33 kJ mol-1. The higher air stability of LGPSSI is credited to the strategic substitution of soft acid Sb into (Ge/P)S4 tetrahedral sites, examined by Raman and X-ray photoelectron spectroscopy techniques. Relatively lower acidity of Sb compared to phosphorus (P) realizes a stronger Sb-S bond, minimizing the evolution of toxic H2S (0.1728 cm3 g-1), which is ∼3 times lower than pristine LGPS when LGPSSI is exposed to moist air for 120 min. The NCA//Li-In full cell with a LGPSSI superionic conductor delivered the first discharge capacity of 209.1 mAh g-1 with 86.94% Coulombic efficiency at 0.1 mA cm-2. Furthermore, operating at a current density of 0.3 mA cm-2, LiNbO3@NCA/LGPSSI/Li-In cell demonstrated an exceptional reversible capacity of 117.70 mAh g-1, retaining 92.64% of its original capacity over 100 cycles.

Promoted growth of 1 T/2 H mixed-crystalline-phase Ca(II)-doped MoS2 nanoflower (100) crystallites: A study of efficient and selective adsorption of Pb(II)

The aim of this study is to selectively remove Pb(II) in real water bodies. Therefore, based on the theory of selective adsorption-soft and hard acid-base theory, MoS2, which is capable of binding specifically to soft acid Pb(II), was selected as the substrate material. A simple one-step hydrothermal doping with an alkaline earth metal element (CaCl2) was used to greatly increase the proportion of the active phase (1 T phase), thus exposing more active sites for S adsorption. Subsequently, stable complexes were produced with partition coefficients (25.97 L g−1) as well as selectivity coefficients (236.09) approaching or exceeding those reported for materials in the literature. Qualitative constitutive relationships (QSAR) were used to analyze the correlation between the Pb(II) metal ion parameters and the adsorbent materials. Freundlich and pseudo-second-order kinetic models were well fitted, with high adsorption capacity and fast adsorption rates over a wide pH range (1−6), with a maximum adsorption capacity (123.5 mg g−1) reached within 40 min. Therefore, the material can be recycled 6 times with Na2-EDTA as the eluent and has excellent regeneration performance.

Study anti-viral drugs for their efficiency against multiple SARS CoV-2 drug targets within molecular docking, molecular quantum similarity, and chemical reactivity indices frameworks

The study focused on drug discovery for COVID-19, emphasizing the challenges posed by the pandemic and the importance of understanding the virus’s biology. The research utilized molecular docking and quantum similarity analyses to explore potential ligands for SARS-CoV-2 RNA-dependent RNA polymerase. Docking Results Docking outcomes for various ligands, including Oseltamivir, Prochloraz, Valacyclovir, Baricitinib, Molnupiravir, Penciclovir, Famciclovir, Lamivudine, and Nitazoxanide, were presented. Interactions between ligands and specific residues in the RNA-dependent RNA polymerase were analyzed. Reactivity Descriptors Global parameters, such as electronic chemical potential, chemical hardness, global softness, and global electrophilicity, were computed for the ligands. For the local reactivity descriptors, the Fukui Functions were used. Fukui functions, representing electrophilic and nucleophilic sites, were calculated for selected ligands (Valacyclovir and Penciclovir). Nucleophilic character assignments for specific molecular regions were discussed, providing insights into potential charge-donating interactions. Results and Discussion Challenges in COVID-19 drug discovery, such as virus mutability, rapid evolution, and resource limitations, were summarized. Progress in vaccine development and the need for ongoing research to address variants and breakthrough cases were emphasized. Overlap Operator Analysis Higher MQSM between Lamivudine and Molnupiravir (0.5742) indicates structural and electronic similarity. Lowest MQSM between Oseltamivir and Prochloraz (0.2233) implies structural dissimilarity. Coulomb Operator Analysis Higher MQSM between Lamivudine and Molnupiravir (0.9178) suggests both structural and electronic similarity. Lowest MQSM between Baricitinib and Famciclovir (0.6001) indicates greater structural diversity. Measurements above 0.5 in Table 3 suggest electronic similarity, emphasizing the electronic aspects in molecular analysis. In this sense, it study employed a multi-faceted approach combining molecular docking, quantum similarity analyses, and chemical reactivity assessments to explore potential drug candidates for COVID-19. The findings provide valuable insights into ligand interactions, reactivity patterns, and the challenges associated with drug discovery in the context of the global pandemic.

Effect of Heat Treatment on Magnetic Properties of EN8D Steel Used in Automotive Applications

The present study focuses on achieving the optimum combination of mechanical and magnetic properties for EN8D steel. SAE 1010 and EN8D steels are the candidate materials to manufacture the fixed nucleus of the disk-type electro-mechanical horn. Both materials have either good magnetic or mechanical properties. The main function of fixed nucleus is to get magnetized and pull the mobile nucleus towards it. However, as magnetization and demagnetization take place in the range of 300-500 Hz, fixed and mobile nucleus continuously strikes each other at high frequency. Due to such high frequency working condition, fixed nucleus is prone to failure under wear and tear or under fatigue. For this kind of application, a combination of magnetic and mechanical properties is required in the material used to manufacture fixed nucleus. Thus, in current paper, the effects of chemical composition, microstructure, hardness, strength and toughness of EN8D steel before and after austenizing and tempering heat treatment are evaluated and compared with as-rolled EN8D and SAE 1010 steels, which are mostly used for manufacturing fixed nucleus. Magnetic permeability was evaluated using JMatPro software and compared. Austenizing treatment is performed at 900 °C for 1 hour, followed by water quenching. Tempering treatment of the same was performed at 550 °C for 2.5 hours. The Ultimate Tensile Strength (UTS) and hardness of EN8D after heat treatment decreased from 917 to 781 MPa and 269 to 233 HV0.1 respectively. Charpy V-Notch (CVN) toughness of EN8D steel after heat treatment increased from 12 to 45 joules. It indicates that the decrease in strength and hardness resulted into increase in toughness. Microstructure changes from ferrite and pearlite to combination of tempered martensite, ferrite and bainite. Magnetic permeability evaluated by JMatPro software shows increment from 450 to 564 Gauss/Oersted in EN8D steel after heat treatment.
 Keywords: Electro-mechanical horn, fixed nucleus, magnetic permeability, JMatPro, SAE1010 steel, EN8D steel

A multi-scale computational investigation of cationic dye interaction with rutile TiO2: An interconnected simulation approach

Metal oxides have increasingly been employed for water pollution remediation. In the present investigation, the adsorptive characteristics of three cationic dyes, rhodamine B (RB), safranin O (SO), and methylene blue (MB), on the (110) surface of rutile titanium dioxide in an aqueous milieu were scrutinized. Utilizing Density Functional Theory (DFT), the reactivity of these organic compounds was evaluated by computing parameters such as molecular frontier orbital energies, energy gap (ΔEgap), electronegativity (χ), chemical hardness (η), chemical softness (σ), electrophilicity (ω), nucleophilicity, electron transfer fraction (ΔN), and Fukui indices. Findings demonstrated that RB exhibited superior reactivity and adsorptive capacity in comparison to MB and SO. Self-Consistent Charge Density-Functional Tight-Binding (SCC-DFTB) simulations revealed that RB engaged in the most potent interactions with the TiO2(110) surface, with interaction energies following the sequence RB (−1.12 eV) > MB (−1.07 eV) > SO (−1.01 eV). Furthermore, the most energetically favorable adsorption configurations for these dyes were elucidated through Molecular Dynamics (MD) simulations. Adsorption energies calculated via MD simulations corroborated that the TiO2 (110) surface possessed high adsorptive capabilities for these cationic dyes, particularly a stronger affinity for RB. The study provides comprehensive insights into the molecular-level interactions between cationic dyes and rutile TiO2, thereby contributing valuable information for the optimization of metal oxide-based water pollution treatment technologies.

Sites and Zones of Maximum Reactivity of the most Stable Structure of the Receptor-binding Domain of Wild-type SARS-CoV-2 Spike Protein: A Quantum Density Functional Theory Study

Today, it is well known that Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has four types of proteins within its structure, between them the spike protein (S). The infection mechanism is carried out by the entry of the virus into the human host cell through the S protein, which strongly interacts with the human cell receptor angiotensin-converting enzyme 2 (ACE2). In this work, we propose an atomic model of the Receptor Binding Domain (RBD) of the S spike protein of the wild-type SARS-CoV-2 virus. The molecular structure of the model was composed of 50 amino acids that were chemically bonded, starting with Leucine and ending with one amino acid Tyrosine. The novelty of our work lies in the importance of knowing the sites and zones of maximum reactivity of the RBD from the fundamental levels of quantum mechanics considering the atomic structure of matter. For this, the local and global reactivity indices of the RBD were calculated, such as frontier orbitals, Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO), Fukui indices, chemical potential, chemical hardness, electrophilicity index; with this, it will be possible to know what type of molecules are more likely to interact with the RBD structure, and in this way, new knowledge will be generated at the quantum, atomic and molecular level to inhibit the virulent effects of wild-type SARS-CoV-2. Finally, in order to identify the functional groups within the most stable structure and thereby verify the future reactions that can be carried out between the RBD structure and biomolecules, the Infrared (IR) absorption spectrum was calculated. For this work, we used Material Studio v6.0 which uses the density functional theory (DFT) implemented in its DMol3 computational code. The IR spectrum was obtained using the Spartan ‘94 computer code. One novelty would be that we found nine amino acids more that could make the RBD and ACE2 binding further the already known. Thus, the Mulliken charge distribution indicates that the highest concentrations of positive and negative charge are found in the zones 477S, 478T, 484E, and 501N amino acids letting ionic or Van der Waals possible interactions with other structures.

In silico anticancer activity of isoxazolidine and isoxazolines derivatives: DFT study, ADMET prediction, and molecular docking

This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, employing a multifaceted approach that integrates Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Utilizing DFT analysis with the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, molecular geometries were optimized, and vibrational frequencies in the IR spectrum were evaluated, offering insights into the molecular structure and stability of the pharmaceutical compounds. Electrostatic potential maps were analyzed to predict functional group reactivity and protein-substrate interactions. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b exhibiting slightly higher stability. Chemical potential and hardness analyses highlighted stronger binding affinity for compounds 1b and 2b, suggesting stronger potential interactions. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, with compound 3b showing superior oral effectiveness. Molecular docking and dynamics simulations were conducted targeting the receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, which exhibited the most favorable binding energy of -8.50 kcal/mol. Molecular dynamics simulations demonstrated the superior stability of ligand 3b over 1b and 5-FU over 100 ns, suggesting its potential for further study. The 3b-protein complex exhibited stability through hydrophobic and hydrogen bond interactions, with 3b demonstrating reduced solvent exposure compared to 1b and 5-FU. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Performance of the one-part geopolymer stabilized soft clay under acids attack

The evolution of globalization and rapid industrialization, coupled with intensive human activities, leads to a significant release of acidic gases and particles (e.g., NOX and SO2) is unavoidable. These emissions eventually result in dry and wet acid depositions due to atmospheric circulation. This infiltration of acidic elements alters the chemical properties of water systems, thereby deteriorating ground stability. The economically developed soft clay areas face considerable threats from these acid environmental attacks. This study focused on employing a ''one-part'' geopolymer (OPG) comprising ground granulated blast furnace slag (GGBFS), fly ash (FA), and solid sodium hydroxide (NH) to stabilize the soft clay. Simultaneously, the deterioration behavior of OPG stabilized soft clay under two different acids (HNO3 and H2SO4) with various pH values (pH of 2, 4, and 6) and varied immersion periods up to 240 days was evaluated including the mass loss, neutralization depth (ND), pH value, and unconfined compressive strength (UCS). Additionally, scanning electron microscopy (SEM) and X-ray energy spectrometry (EDS) characterized the evolution of microstructure and hydrate composition of OPG-stabilized soft clay post varied acid immersion. The results highlighted the superior acid resistance of the stabilized soft clay with an 80:20 GGBFS/FA ratio compared to other ratios. The presence of significant hydration products, such as calcium silicate hydrates (C–S–H), calcium aluminate (aluminosilicate) hydrates (C-A-(S)–H), and sodium aluminosilicate hydrates (N-A-S-H), was observed in the OPG stabilized soft clay. In addition, the contents of Si in the OPG played a significant role in enhancing the acid resistance of the OPG stabilized soft clay. Based on these experimental results, two proposed mechanisms detailed the deterioration and acid resistance of the OPG stabilized soft clay under HNO3 and H2SO4 attack. The findings of this study contribute to advancing scientific comprehension concerning the acid resistance of the OPG stabilized soft clay in ground improvement practices.

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1-7).

The geometrical structures, relative stabilities, and electronic and magnetic properties of niobium carbon clusters, Nb7Cn (n = 1-7), are investigated in this study. Density functional theory (DFT) calculations, coupled with the Saunders Kick global search, are conducted to explore the structural properties of Nb7Cn (n = 1-7). The results regarding the average binding energy, second-order difference energy, dissociation energy, HOMO-LUMO gap, and chemical hardness highlight the robust stability of Nb7C3. Analysis of the density of states suggests that the molecular orbitals of Nb7Cn primarily consist of orbitals from the transition metal Nb, with minimal involvement of C atoms. Spin density and natural population analysis reveal that the total magnetic moment of Nb7Cn predominantly resides on the Nb atoms. The contribution of Nb atoms to the total magnetic moment stems mainly from the 4d orbital, followed by the 5p, 5s, and 6s orbitals.

DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B

Chronic hepatitis B remains a worldwide health concern. Presently, many drugs, such as Clevudine and Telbivudine, are recommended for the treatment of chronic hepatitis B disease. For this purpose, the quantum chemical analysis of ELUMO-HOMO (Egap), ionization potential (IP), electron affinity (EA), electronegativity (EN), chemical hardness (η), chemical potential (μ), chemical softness (S), electrophilicity index (ω), electron accepting capability (ω+), electron-donating capability (ω-), Nucleophilicity index (N), additional electronic charge (∆Nmax), Optical softness (σ0) and Dipole Moment, IR and UV–Vis spectra, molecular electrostatic potential (MEP) profile, Mulliken charge analysis, natural bond orbital (NBO) were examined in this study. The dipole moment of the compounds suggests their binding pose and predicted binding affinity. The electrophilic and nucleophilic regions were identified, and techniques such as NBO, UV–Vis, and IR were used to gain insights into the molecular structure, electronic transitions, and potential drug design for Hepatitis B treatment. Calculations for this study were carried out using the Gaussian 09 program package coupled with the DFT/TDDFT technique. The hybrid B3LYP functional method and the 6-311++G(d, p) basis set were used for the calculations.

Enhancing Wear Resistance of Drilling Motor Components: A Tribological and Materials Application Study

The oil and gas industry faces significant challenges due to wear on drilling motor components, such as thrust pins and inserts. These components are critical to the efficiency and reliability of drilling operations, yet are susceptible to wear, leading to significant economic losses, operational downtime, and safety risks. Despite previous research on wear-resistant materials and surface treatments, gaps exist in understanding the unique properties of thrust pins and inserts. The aim of this study is to enhance mechanical system performance by characterizing the wear resistance of these components. Through chemical analysis, hardness assessments, and metallographic examinations, the study seeks to identify specific alloys and microstructures conducive to wear resistance. Key findings reveal that AISI 9314 thrust pins exhibit superior wear resistance with a tempered martensite microstructure and a hardness of 41 HRc, whereas AISI 9310 inserts are less resistant, with a hardness of 35 HRc. The research employs advanced techniques, including a pin-on-disc tribometer, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and profilometry, to evaluate wear behavior, visualize wear patterns, analyze elemental composition, and quantify material loss and surface roughness. Our findings demonstrate that optimizing the material selection can significantly enhance the durability and efficiency of drilling motors. This has profound implications for the oil and gas industry, offering pathways to reduce maintenance costs, improve operational efficiency, and contribute to environmental sustainability by optimizing energy consumption and minimizing the carbon footprint of drilling operations.

Thiophene-functionalized covalent triazine frameworks for photo-enhanced gold recovery

Combining adsorption with photocatalytic reduction may be an ideal emerging strategy for efficient and highly selective gold recovery, but currently reports are rare. In precious metal recovery, cheap and robust covalent triazine frameworks (CTFs) offer industrial feasibility, although having selective binding sites while enhancing semiconductor performance is challenging. In this paper, we report a D-A CTF (named TD-TPTA) with abundant thiophene and triazine functional groups, narrow optical band gap, and excellent photocatalytic activity. Benefiting from the strong interaction between [AuCl4]− (soft acid) and the abundant soft base sites (sulfur atom) on the CTF skeleton, TD-TPTA can achieve highly selective gold capture. Meanwhile, the construction of π-conjugated D-A skeleton significantly improving the photocatalytic activity and achieving efficient photocatalytic reduction of gold. Analysis reveals that through a combination of adsorption and photocatalytic reduction, TD-TPTA has high gold adsorption capacity (1123.8 mg g−1) and fast kinetics even under ultra-low pH conditions (pH = 2). In addition, TD-TPTA can selectively recover 99.45 % of gold from e-waste wastewater. CTF is robust and recyclable, providing significant advantages over currently reported adsorbents.

Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns.

Conceptual density functional theory (CDFT) and the quantum reactivity descriptors stemming from it have proven to be valuable tools for understanding the chemical behavior of molecules. This article is presented as being intrinsically of dual character. In a first part, it briefly reviews, in a deliberately didactical way, the main ensembles in CDFT, while the second half presents two additional ensembles, where the chemical hardness acts as a natural variable, and their respective reactivity descriptors. The evaluation of these reactivity descriptors on common organic chemical reagents are presented and discussed.