Article
Chemistry, Physical
Richika Ganjoo, Shveta Sharma, Abhinay Thakur, Humira Assad, Praveen Kumar Sharma, Omar Dagdag, Avni Berisha, Mahamadou Seydou, Eno E. Ebenso, Ashish Kumar
Summary: This study investigates the application of amino acid-based surfactant Sodium Cocoyl Glycinate (SCG) as a corrosion inhibitor through experimental and theoretical approaches. The results demonstrate that SCG exhibits high inhibition efficiency against mild steel in 1 M HCl, with varying degrees of corrosion inhibition depending on temperature and inhibitor concentration. The thermodynamic and kinetic parameters of mild steel corrosion and inhibitor adsorption are evaluated, and quantum chemical parameters are employed to study the reactivity and adsorption behavior of the surfactant.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Khodayar Gholivand, Mohammad Faraghi, Meysam Mirzaei-Saatlo, Farideh Badalkhani-Khamseh, Ghazaleh Salimi, Azam Barzegari
Summary: Three new phosphoramide derivatives were synthesized and characterized. The inhibition effectiveness of the compounds in mild steel corrosion was investigated and shown to be acceptable. Theoretical calculations and simulations supported the experimental results, providing insights into the adsorption behavior and stability of the inhibitors.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Review
Chemistry, Physical
Yu Hao, Tian-Yu Sun, Liang-Feng Huang
Summary: This article reviews the role and microscopic mechanisms of defective MoS2 in electrochemical reactions from the perspective of density-functional-theory simulation. It also projects the future research trends and challenges in the electrochemical catalysis and corrosion of defective MoS2.
CURRENT OPINION IN ELECTROCHEMISTRY
(2022)
Article
Chemistry, Physical
Rajni Narang, Priya Vashishth, Himanshi Bairagi, Sudhish K. Shukla, Bindu Mangla
Summary: The corrosive degradation of mild steel in 0.5 M sulphuric acid was inhibited by ethambutol hydrochloride drug and found to be effective. The inhibitive action increased with higher drug concentration but decreased with escalating temperature. The drug showed its maximum inhibition efficiency at 1000 ppm and 313 K. The adsorption of the drug on the metal surface followed Langmuir adsorption isotherm and EIS analysis confirmed its presence.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Anees A. Khadom, Salah A. Jassim, Mustafa M. Kadhim, Nabaa B. Ali
Summary: The corrosion prevention mechanism of steel by apricot juice as green chemicals was studied using molecular dynamics and quantum chemistry simulations. Mathematical and statistical analysis were used to establish a relationship between inhibitor performance and independent variables. Caffeic acid, beta-cyclocitral, and gallic acid were identified as the most potent inhibitors.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Shida Li, Xueyu Zhang, Shaokui Zheng, Shoupeng Duan, Jun Cui, Hangyu Zhang
Summary: This study investigated the inhibition mechanisms of NaHCO3 and Na2CO3 for mild steel corrosion in a NaCl solution at 40 degrees C. The results showed that both compounds have similar corrosion mechanisms. Higher concentrations of NaHCO3 may affect the stability of the passive film, while higher chloride concentrations decrease the inhibitory effect of NaHCO3.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2021)
Article
Chemistry, Physical
Sanmugapriya Ravi, Silda Peters, Elumalai Varathan, Monisha Ravi, J. Arockia Selvi
Summary: This study evaluated the corrosion inhibition effect of Benzophenone (BP) and 2-Aminobenzophenone (2-A.BP) on mild steel in 1 N HCl solution using gravimetric analysis. The results showed that the inhibition efficiency increased with the concentration of inhibitors, with the maximum efficiency at an optimal concentration of 280 ppm. Potentiodynamic polarization measurement indicated that the inhibitors were mixed-type and predominantly anodic inhibitors.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Chemistry, Analytical
Temitope Olumide Olugbade
Summary: The study found that cold rolling of mild steel leads to improved corrosion resistance, indicated by a higher corrosion potential, reduced corrosion current density, and higher impedance in the rolled samples as compared to the unrolled ones. This suggests that mechanical deformation can enhance the corrosion properties of metallic materials.
ANALYTICAL LETTERS
(2021)
Article
Chemistry, Physical
Harish Kumar, Vikas Yadav, Anu, Sourav Kr Saha, Namhyun Kang
Summary: In this study, garlic was explored as an environmentally friendly inhibitor for mild steel in hydrochloric acid, with allicin identified as the major active component. Various analytical techniques were employed to investigate the mechanism of adsorption and inhibition, revealing a high inhibition efficiency and the formation of a protective film with increasing inhibitor concentration. Additionally, the interaction between mild steel and the inhibitor was assessed through DFT, Fukui function, and molecular dynamic simulation studies, showing promising results for the application of garlic extract as a corrosion inhibitor.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Anil Kumar, Chandan Das
Summary: Metal corrosion has become a growing concern in local and industrial scales recently, affecting conventional production. The development of a novel and ecofriendly corrosion inhibitor using chayote fruit extract shows high efficiency, environmental friendliness, and economic benefits. The chayote extract adsorbs onto the metal surface, forming a protective layer that effectively inhibits corrosion.
SUSTAINABLE CHEMISTRY AND PHARMACY
(2023)
Article
Chemistry, Physical
M. Ontiveros-Rosales, A. Espinoza-Vazquez, F. J. Rodriguez Gomez, S. Valdez-Rodriguez, A. Miralrio, B. A. Acosta-Garcia, M. Castro
Summary: In this study, the corrosion inhibition effect of the imidazolate of 1-butyl-3-ethyl imidazole was investigated on API 5L-X52 steel in a NaCl solution saturated with 3% CO2. The inhibition efficiency was found to increase with the concentration of the inhibitor. Thermodynamic analysis and experimental verification confirmed the inhibiting effect of the ionic liquid on the metal surface. Density functional theory calculations provided insights into the adsorption mechanism and stability of the inhibitor. The results of this research are significant for the development of efficient corrosion inhibitors.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
B. Wei, D. Legut, S. Sun, H. T. Wang, Z. Z. Shi, H. J. Zhang, R. F. Zhang
Summary: The study presents an improved electrochemical model to investigate the relationship between surface properties and corrosion behaviors, demonstrating the impact of strain energy on electrochemical polarization. Experimental results show that both tensile and compressive strains can lower the corrosion rate, providing a new perspective on understanding the corrosion mechanisms of metals.
MATERIALS & DESIGN
(2021)
Article
Chemistry, Applied
Khodayar Gholivand, Azam Barzegari, Hadi Mazruee Kashani, Nasrin Fallah
Summary: Two novel phosphoramide corrosion inhibitors were synthesized and identified. Experimental results showed that both inhibitors effectively inhibited the corrosion of mild steel in acidic solution. The calculated molecular properties were in good agreement with the experimental data.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Soumya Ferraa, Moussa Ouakki, Hanane Barebita, Abderrazak Nimour, Mohammed Cherkaoui, Taoufiq Guedira
Summary: The Phosphovanadate-based glass is an efficient inhibitor with predominant cathodic effectiveness as a mixed-type inhibitor. The inhibition efficiency increases with concentration but decreases with temperature rise.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Meysam Mirzaei-Saatlo, Hajar Jamali, Saleh Moradi-Alavian, Elnaz Asghari, Reza Teimuri-Mofrad, Mehdi D. Esrafili
Summary: This study synthesized a series of novel inhibitors and evaluated their corrosion inhibition effects on mild steel in hydrochloric acid solution. The results showed that these inhibitors could form a protective layer on the steel surface and significantly improve the corrosion resistance of the steel.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)