Effect of Curing Methods on the Mechanical Properties of Cement Mortar Contaminated with Heavy Crude Oil by Rajab Abousnina, Fahad Aljuaydi

“…The high viscosity and complex molecular structure of heavy crude oil form a dense coating around cement particles, hindering hydration and undermining the integrity of the cement matrix. …”
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The Effect of Geometrical Shape of Surface Texture on the Rheology and Tribology of Confined Lubricants by Fankai Peng, Ahmad Jabbarzadeh

“…While alkanes, the primary component in most lubricants, have been studied for their molecular structure’s impact on rheology and behavior when confined by solid surfaces, the influence of confining surface texture remains underexplored. …”
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Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate by Chaima Zouari, Thameur Dammak, Jerome Lhoste, Mohamed Boujelbene, Mohamed Abdelhedi

“…Vibrational modes were investigated using Raman and infrared spectroscopy, providing insights into the compound’s molecular structure. Thermogravimetric analysis assess edits thermal stability, while UV–Vis diffuse reflectance spectroscopy identified a significant absorption band at 304 nm (4.07 eV). …”
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Tailoring Structural, Emulsifying, and Interfacial Properties of Rice Bran Protein Through Limited Enzymatic Hydrolysis After High-Hydrostatic-Pressure Pretreatment by Shirang Wang, Zhen Hua, Tengyu Wang, Guoping Yu, Yu Sun

“…The results indicated that the molecular structure of RBP changed after limited enzymatic hydrolysis. …”
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In Situ Swelling Behavior of Chitosan-Polygalacturonic Acid/Hydroxyapatite Nanocomposites in Cell Culture Media by Rohit Khanna, Kalpana S. Katti, Dinesh R. Katti

“…The molecular and mechanical characteristics of in situ degradation behavior of chitosan-polygalacturonic acid/hydroxyapatite (Chi-PgA-HAP) nanocomposite films is investigated using Fourier Transform Infrared spectroscopy (FTIR), Atomic Force Microscopy (AFM), and modulus mapping techniques for up to 48 days of soaking in cell culture media. The surface molecular structure of media-soaked samples changes over the course of 48 days of soaking, as indicated by significant changes in phosphate vibrations (1200–900 cm−1) indicating apatite formation. …”
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Effect of magnetization on antibacterial, lipid-lowering and antioxidant activities of isoquinoline alkaloids by Xueting Feng, Weijie Li, Xiaoling Wang, Jie Tang, Shun Yao

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Transition Metal(II) Complexes with Cefotaxime-Derived Schiff Base: Synthesis, Characterization, and Antimicrobial Studies by Aurora Reiss, Mariana Carmen Chifiriuc, Emilia Amzoiu, Cezar Ionuţ Spînu

“…Based on spectral data and magnetic moments, an octahedral geometry may be proposed for Co(II), Ni(II), and Zn(II) complexes while a tetragonal geometry for Cu(II) complex. Molecular structure of the Schiff base ligand and its complexes were studied using programs dedicated to chemical modeling and quantomolecular calculation of chemical properties. …”
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Hygrothermal aging behavior of regenerated cellulose fiber-reinforced polyamide 5.10 composites by Celia Katharina Falkenreck, Jan-Christoph Zarges, Hans-Peter Heim

“…The effects of hygrothermal aging on the crystallinity, molecular structure and viscosity as well as on the quasi-static behavior of regenerated cellulose fiber-reinforced (RCF) bio-based polyamide (PA) 5.10 were examined in this study. …”
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Degradation of PVDF-Coated Fabrics after Engineering Applications: Correlations between Surface Microstructure, Physical Properties, and Mechanical Properties Based on Statistical... by Yingying Shang, Bin Yang, Minger Wu, Youji Tao, Jiaxiang Qin

“…In order to further study the degradation mechanism, infrared spectroscopy was used to characterize the molecular structure of aged fabrics. Finally, Principal Component Analysis (PCA) provided a comprehensive description of correlations between surface microstructure, physical properties, and mechanical properties. …”
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Thermodynamic Molecular Switch in Sequence-Specific Hydrophobic Interaction: Two Computational Models Compared by Paul Chun

“…The results imply that the negative Gibbs free energy minimum at a well-defined ‹ts›, where TΔS° = 0 at about 355 K, has its origin in the sequence-specific hydrophobic interactions, which are highly dependent on details of molecular structure. The Nemethy-Scheraga model shows no evidence of the thermodynamic molecular switch that we have found to be a universal feature of biological interactions. …”
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Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb by K. KrishnaKumar, M. Jenifer, T.J. Nandhini, M. Sridharan, G. Sabarinathan, Pallavi M. Shanthappa

“…The topological analysis emphasizes the shielding and deshielding regions within the molecular structure of fenobucarb. Molecular docking analysis revealed that fenobucarb forms hydrogen bonds and hydrophobic interactions with the target protein, exhibiting a binding energy of -5.75 kcal/mol, confirming its antibacterial activity.…”
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Enhanced Tribological Properties of Ethylene Glycol-Based Lubricants by Nitrogen–Phosphorus Co-Doped Carbon Dots by Haiyang Wang, Zhongyi He, Kai Qiu, Liping Xiong, Lili Li, Jian Liu

“…Furthermore, increasing the concentration of eNP-CDs further reduced the friction coefficient of the base lubricant, and at its optimal concentration, it outperformed 6NP-CDs in terms of wear resistance and friction reduction. Molecular structure analysis indicates that the concentration of nitrogen and phosphorus atoms, as well as the chain length of functional groups, significantly influence friction characteristics. …”
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Electrochemical Corrosion Performance of N80 steel in Acidized 10% HCl medium using 4-methyl-1-Phenyl-3-(p-tolyldiazenyl) −2,3-dihydro-1H-pyrrol-2-ol by Reham H. Wahba, Adel Z. El-Sonbati, Mostafa A. Diab, Esam A. Gomaa, Marwa N. El-Nahass, Y.M. Abdallah

“…Additionally, Monte Carlo (MC) simulations and density functional theory (DFT) were utilized to establish a link between the protective capacity and the molecular structure of the inhibitor. Significant findings: The inhibitor confirmed an impressive inhibition prohibition of 91 % when its concentration was increased to 1 × 10−4 M at 25 ± 1 °C, as determined by EIS analysis. …”
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Study on the mechanical properties and microstructure of PVA fiber-reinforced waste glass powder concrete by Yi Zhao, Siwen Chen, Shuisheng Yu, Shuai Wu, Yijie Bao

“…The –C–OH groups in PVA fibers form hydrogen bonds with –OH groups in cement hydration products, aided by the non-circular cross section and molecular structure of the fibers, enhancing adhesion at the cement matrix interface. …”
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A New Approach for Studying Bond Rupture/Closure of a Spiro Benzopyran Photochromic Material: Reactivity Descriptors Derived from Frontier Orbitals and DFT Computed Electrostatic P... by M. S. A. Abdel-Mottaleb, Sarah N. Ali

“…In addition, the solvent and rigidity of the medium significantly control the thermal bleaching of the photogenerated colored isomers and hence the switch ability pattern of the photochromic material. The effect of molecular structure computed by DFT in gas-phase and solvents on Cspiro-O bond length has been shown to correlate with photochromic properties. …”
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Structural Properties of G,T-Parallel Duplexes by Anna Aviñó, Elena Cubero, Raimundo Gargallo, Carlos González, Modesto Orozco, Ramon Eritja

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Fatty Acid Content in Biomasses: State-of-the-Art and Novel Physical Property Estimation Methods by Ana M. Sousa, Thalles A. Andrade, Massimiliano Errico, José P. Coelho, Rui M. Filipe, Henrique A. Matos

“…Based on the most frequent fatty acids screened, experimental data for normal boiling point temperature, normal melting point, critical properties, and acentric factor were collected and compared with the most common estimation methods, which are functions of the molecular structure and interaction between different functional groups. …”
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On Entropy Measures and Eccentricity-Based Descriptors of Polyamidoamine (PAMAM) Dendrimers by Zhi-Hao Hui, Asfand Fahad, Muhammad Imran Qureshi, Rida Irfan, Aneesa Shireen, Zahid Iqbal, Rahma Alyusufi

“…Topological indices (TIs) assign a numeric value to a graph or a molecular structure. Due to their ability to predict the physiochemical properties of a molecular graph, several TIs have been introduced and studied, mainly based on degree and distance. …”
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A QSAR Study Based on SVM for the Compound of Hydroxyl Benzoic Esters by Li Wen, Qing Li, Wei Li, Qiao Cai, Yong-Ming Cai

“…To explore the relationship between the molecular structure and antibacterial activity of these compounds and predict the compounds with similar structures, Quantitative Structure-Activity Relationship (QSAR) models of 25 kinds of hydroxyl benzoic esters with the quantum chemical parameters and molecular connectivity indexes are built based on support vector machine (SVM) by using R language. …”
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Quantitative Modeling of High-Energy Electron Scattering in Thick Samples Using Monte Carlo Techniques by Bradyn Quintard, Xi Yang, Liguo Wang

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