Article
Engineering, Chemical
Aysen Kelesoglu, Gokmen Sigircik, Resit Yildiz, Ilyas Dehri
Summary: Pyrazinecarboxylic acid (PCA) has been identified as a potential corrosion inhibitor for mild steel in 0.5 M HCl environment, showing a high inhibition efficiency of 95.2%. Experimental and theoretical calculations revealed the formation of an adsorptive layer on the steel surface by PCA, leading to a significant corrosion inhibition effect.
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY
(2021)
Article
Engineering, Environmental
Zerroug Meriem, Ferkous Hana, Djellali Souad, Bouzid Abderrazak, Mohammed A. Amin, Rezki Leila, Amina Belakhdar, Byong-Hun Jeon, Cherifa Boulechfar, Yacine Benguerba
Summary: The research demonstrates that polyphenols extracted from Artemisia Herba alba are effective corrosion inhibitors for mild steel in hydrochloric acid solution, with inhibition effectiveness increasing with concentration up to 92.9% at 900 ppm. Metal surface experiments confirm that the deposited inhibitor molecules successfully prevent HCl attacks at steel grain boundaries.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Physical
Osama Al-Rashed, Ahmed Abdel Nazeer
Summary: Three types of ionic liquids were synthesized and tested as potential inhibitors for mild steel corrosion. Experimental and theoretical techniques were used to evaluate their efficiency and safety as inhibitors. The results showed that one of the ionic liquids (BBMImIM) had the highest inhibiting effect. The formation of a protective film on the steel surface by the ionic liquids was confirmed by different techniques. Quantum chemical calculations provided insights into the electronic structure of the ionic liquids and their adsorption on the steel surface.
Article
Engineering, Environmental
Y. Fernine, N. Arrousse, Rajesh Haldhar, Chaitany Jayprakash Raorane, E. Ech-chihbi, Seong-Cheol Kim, F. El Hajjaji, A. Alami, M. Ebn Touhami, M. Taleb
Summary: Two novel organic aromatic thiophene derivatives, TET and OXM, were found to have significant anticorrosion properties on mild steel in an acidic environment. The effectiveness of these inhibitors was influenced by temperature, immersion time, and concentration. The adsorption mechanism of these compounds was evaluated using various techniques and theoretical calculations.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Physical
Walid Daoudi, Abdelmalik El Aatiaoui, Noureddine Falil, Mohamed Azzouzi, Avni Berisha, Lukman O. Olasunkanmi, Omar Dagdag, Eno E. Ebenso, Mohammed Koudad, Abdelouahad Aouinti, Mohamed Loutou, Adyl Oussaid
Summary: In this study, an essential oil extracted from Dysphania Ambrosioides leaves was tested as an environmentally friendly corrosion inhibitor for mild steel in 1 M HCl medium. The results showed that the extract achieved a corrosion inhibition efficiency of 84% at a concentration of 1.5 g/l. Surface analysis revealed a smoother surface with reduced roughness in the presence of the inhibitor. Theoretical investigations provided insights into the adsorption sites of the molecules from the extract on the steel surface.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Priya Kumari Paul, Raj Kumar Mehta, Mahendra Yadav, I. B. Obot
Summary: Two triazepine derivatives, AITT and EHTC, were successfully synthesized and demonstrated to be effective corrosion inhibitors for mild steel in 15% HCl medium. The inhibitors showed promising inhibiting performance, with AITT exhibiting higher efficiency than EHTC. The adsorption of the inhibitors on the metal surface played a key role in the protection mechanism. The inhibitors were found to be mixed-type inhibitors, as supported by potentiodynamic polarization experiments and Langmuir Adsorption isotherm analysis. The application of the inhibitors resulted in significant improvement in the damaged surface, as observed through surface topographical analysis. XPS analysis confirmed the presence of the inhibitors on the inhibited metal surface. Computational methods, including Monte-Carlo Simulation, DFT, and Fukui calculations, further supported the experimental findings.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Agricultural Engineering
A. Berrissoul, A. Ouarhach, F. Benhiba, A. Romane, A. Guenbour, B. Dikici, F. Bentiss, A. Zarrouk, A. Dafali
Summary: This study demonstrates the excellent corrosion inhibitory characteristics of the plant ethanolic extract OCEE as a cheap, green, and sustainable mild steel corrosion inhibitor. Various methods, including chemical, electrochemical, surface analysis, and quantum chemical calculations, were used to investigate the inhibitory efficacy and mechanisms of OCEE.
INDUSTRIAL CROPS AND PRODUCTS
(2022)
Article
Materials Science, Multidisciplinary
Raj Kumar Mehta, Mahendra Yadav, I. B. Obot
Summary: This study investigated the anti-corrosion behavior of MTPT and PDPT inhibitors in a 15% HCl solution on oil well and pipeline steel tubes. The results showed that both inhibitors had excellent inhibitory effects and could control both the anodic and cathodic reactions.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Chemistry, Physical
Baluchamy Tamilselvi, Durvas Seshian Bhuvaneshwari, Sethuramasamy Padmavathy, Pandian Bothi Raja
Summary: Pichia sp. isolated from rotten gooseberry was studied for its corrosion inhibition properties using biofilm formation. The results showed that Pichia sp. has good inhibitory effects on mild steel corrosion in 1 M H2SO4, forming a stable biofilm and reducing corrosion reaction through physical adsorption.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Inorganic & Nuclear
Ghizlane Doumane, Jaouad Bensalah, Abdelfettah Hmada, Oumayma Iraqi, Oussama Boussalem, Dounia Mhanni, El Housseine Rifi, Zaki S. Safi, Abdelkader Zarrouk, Nadia Dkhireche, Amar Habsaoui
Summary: The inhibitory effect of petroleum ether (CSOP) and cyclohexan (CSOC) extracted from Citrullus colocynthis seed oil on mild steel (MD) corrosion in 1 M HCl solutions was investigated. The concentration of CSOP and CSOC inhibitors was found to significantly affect their inhibitory efficiency, with the maximum efficiency reaching 95.8% and 97.4% at 1.5 g/L, respectively. Both inhibitors acted as mixed type inhibitors, and their corrosion process was charge transfer controlled. Morphological analysis using SEM and EDX revealed the surface characteristics of the metal specimens with and without inhibitors. The DFT method and Fukui indices were used to predict the adsorption mechanism of CSOC and CSOP compounds on the mild steel surface.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Seyed Mohammad Lashgari, Ghasem Bahlakeh, Bahram Ramezanzadeh
Summary: This study explores the inhibitory effect of Thymus vulgaris leaves extract on acidic solutions, demonstrating its ability to effectively control corrosion attacks and exhibit good inhibition properties. Surface analysis and experimental results confirm the formation of a protective layer on metal surfaces, showcasing the potential of Thymus vulgaris leaves extract as a corrosion inhibitor.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Moussa Ouakki, Mouhsine Galai, Zakaria Benzekri, Zakia Aribou, Elhachmia Ech-chihbi, Lei Guo, Khadija Dahmani, Khalid Nouneh, Samir Briche, Said Boukhris, Mohammed Cherkaoui
Summary: This study investigated the corrosion inhibition of two novel pyran derivatives on mild steel in hydrochloric acid medium. Experimental results showed that the inhibition effectiveness of these compounds increased with concentration and followed the Langmuir adsorption model. Surface characterization analysis supported the presence of a barrier layer on the mild steel surface due to the adsorption of the compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Bahaa Sami Mahdi, Muna Khethier Abbass, Mustafa Khudhair Mohsin, Waleed Khalid Al-azzawi, Mahdi M. Hanoon, Mohammed Hliyil Hafiz Al-kaabi, Lina M. Shaker, Ahmed A. Al-amiery, Wan Nor Roslam Wan Isahak, Abdul Amir H. Kadhum, Mohd S. Takriff
Summary: In this study, we investigated the corrosion-inhibition performance of PMBMH as an inhibitor for mild steel in hydrochloric acid solution. The results showed that PMBMH effectively reduced the corrosion rate and increased the inhibitory efficacy. Experimental and theoretical findings indicated that PMBMH formed a protective adsorption layer on the mild-steel surface, contributing to the inhibition of corrosion.
Article
Chemistry, Physical
Amir Hossein Jafari Mofidabadi, Ghasem Bahlakeh, Bahram Ramezanzadeh
Summary: Optimizing the formation parameters for europium oxide film on steel surface can enhance corrosion resistance and decrease corrosion current density.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Engineering, Environmental
Abhinay Thakur, Savas Kaya, A. S. Abousalem, Shveta Sharma, Richika Ganjoo, Humira Assad, Ashish Kumar
Summary: The corrosion inhibition effect of aerial extract of Cnicus Benedictus on mild steel in 0.5 M HCl was evaluated. The extract demonstrated a high inhibition efficiency and formed a protective coating on the mild steel surface.
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
(2022)
Article
Engineering, Chemical
Omar Dagdag, Rajesh Haldhar, Seong-Cheol Kim, Lei Guo, M. El Gouri, Elyor Berdimurodov, O. Hamed, S. Jodeh, Ekemini D. Akpan, Eno E. Ebenso
Summary: The utilization of organic compounds has been proven to be an effective method for controlling corrosion, but significant atomic changes are needed due to their small molecular size. Using epoxy resins as inhibitors can provide excellent metal protection.
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY
(2023)
Article
Thermodynamics
Sreenivasulu Karlapudi, Varadhi Govinda, Noval Koralkar, Kasibhatta Siva Kumar, Indra Bahadur
Summary: This study investigates the intra- and inter-molecular interactions of binary systems composed of BN and 1-alkanols. Excess volume, isentropic compressibility, and excess isentropic compressibility were calculated for all binary liquid mixtures. The calculated data were correlated with the Redlich-Kister polynomial equation. The interaction energies, bond characteristics, optimized geometries, and NBO were theoretically calculated for pure components and their complexes using the DFT-B3LYP method.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Chemistry, Physical
Seyyed Emad Hooshmand, Sandeep Kumar, Indra Bahadur, Thishana Singh, Rajender S. Varma
Summary: Deep eutectic solvents (DESs) are environmentally friendly media with properties such as low cost, biodegradability, non-toxicity, recyclability, and ease of preparation. They consist of hydrogen bond donor and acceptor substituents and have a lower melting point than their components. DESs find applications in various fields of chemistry and play a dual role as green solvents, promoters, and catalysts in organic syntheses.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Manjul Gondwal, Nidhi Sharma, Geeta Joshi Nee Pant, Bhanu Pratap Singh Gautam, Sangeeta Singh, Kaniki Tumba, Indra Bahadur
Summary: The green synthesis of silver nanoparticles from Skimmiaanquetilia leaf extract demonstrated the effective inhibition of Escherichia coli growth. The nanoparticles also showed antioxidant potential and catalytic reduction of aromatic nitro compounds.
Review
Materials Science, Multidisciplinary
Nnabuk Okon Eddy, Anduang O. Odiongenyi, Eno E. Ebenso, Rajni Garg, Rishav Garg
Summary: The use of plant leaves as corrosion inhibitors has been widely recognized as one of the best options, but little attention has been given to the future implications or risks of using plant wastes as alternative sources. This study reviewed the potential of plant wastes such as peels and rinds as sustainable corrosion inhibitors and found that they have excellent corrosion inhibition capacity. Computational chemistry was used to resolve challenges in understanding their inhibition mechanism.
CORROSION ENGINEERING SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Otheman Amrhar, Han-Seung Lee, Hassane Lgaz, Avni Berisha, Eno E. Ebenso, Youngjae Cho
Summary: In this study, the adsorption properties of two anionic dyes on the (110) surface of rutile titanium dioxide were investigated using computational methods. The results showed that the AY36 dye was more reactive and had a better adsorption capability compared to the AO6 dye. The (110) surface of TiO2 exhibited a higher affinity towards the AY36 dye.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Gunjan Chauhan, Suvarcha Chauhan, Surbhi Soni, Anand Kumar, Devendra Singh Negi, Indra Bahadur
Summary: CoS@MorphcdtH NPs and CoS@4-MPipzcdtH NPs were synthesized using the precipitation method with inclusion, occlusion, and adsorption mechanisms. The synthesized NPs were characterized using various techniques. The morphology of the NPs was hexagonal and rectangular, with particle sizes ranging from 7-12 nm. UV-visible spectral measurements showed surface plasmon resonance at 320 nm-340 nm with a band gap of 3.65 eV-3.86 eV. The catalytic CoS NPs successfully reduced 4-nitrophenol to 4-aminophenol, and their catalytic performance remained stable for the first five cycles. This study reports the preparation and characterization of efficient active CoS NPs with a carbodithioic acid framework as a support/capping material.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Review
Polymer Science
Bharti Sheokand, Monika Vats, Anand Kumar, Chander Mohan Srivastava, Indra Bahadur, Seema R. Pathak
Summary: Wound healing requires an appropriate environment, and wound dressings play a crucial role in this process. Advances in technology have led to the development of various dressings that target different stages of wound healing. These dressings need to be simple, sterile, antibacterial, non-adherent, allow gaseous exchange, non-toxic, and meet the specific requirements of the wound. This review focuses on the use of natural polymers like kappa-carrageenan, chitosan, cellulose, gelatin, collagen, alginate, hyaluronic acid, and silk fibroin in the development of dressing materials, discussing their features and commercially available products. However, natural polymer-based dressings still have some issues that need to be addressed, such as adherence, opacity, fast degradability, and lack of multifunctionality. A smart wound dressing that mimics natural processes and monitors wound variables like pH, temperature, electrical potentials, and delivers drugs and biological molecules accordingly is needed.
JOURNAL OF POLYMER SCIENCE
(2023)
Review
Chemistry, Inorganic & Nuclear
Ekemini D. Akpan, O. Dagdag, Eno E. Ebenso
Summary: Hydantoin is a non-aromatic heterocycle with five potential derivatizable sites. It is widely used in the synthesis of metal complexes and has various pharmaceutical and corrosion inhibitory properties. This review focuses on the coordination abilities of hydantoin derivatives as ligands in organometallic chemistry and their application as corrosion inhibitors. The research gaps and future perspectives are also discussed.
COORDINATION CHEMISTRY REVIEWS
(2023)
Article
Chemistry, Physical
Madhur Babu Singh, Kamlesh Kumari, Mohd. Aslam, Vijay K. Vishvakarma, Indra Bahadur, Prashant Singh
Summary: Understanding the preparation and stabilization of silver nanoparticles in ionic liquids is still needed to investigate. Various groups have reported the synthesis and stabilization of silver nanoparticles (Ag NPs) in ionic liquids (ILs) on varying the cation and anion. The impact of alkyl chain in the cation and the interactions between the ILs and Ag NPs were investigated using imidazolium ring-based ionic liquids. DFT and TD-DFT calculations were performed to study the interactions and thermodynamic parameters.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
G. M. Masuku, Winston Nxumalo, Mwadham M. Kabanda, Lutendo C. Murulana, Indra Bahadur
Summary: The corrosion inhibition properties of two quinoxaline compounds, methyl quinoxaline-6-carboxylate and quinoxaline-6carboxylic acid, on zinc in 1.0 M HCl and 1.0 M H2SO4 were investigated. The results showed that zinc corrodes more in 1.0 M H2SO4, and both quinoxalines exhibited good protection efficiency on zinc.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Ncomeka Mgxadeni, Bakusele Kabane, Indra Bahadur, Marcio L. L. Paredes, Rafael de P. Soares, Shailendra Kumar Singh, Faruq Mohammad, Ahmed Abdullah Soleiman
Summary: A study was conducted to evaluate the interactions between solutes and deep eutectic solvents (DESs) and determine the activity coefficients at infinite dilution (g8 13) for 34 solutes in DESs prepared with zinc chloride and acetic or phosphoric acid. The thermal stability of the prepared DESs was also assessed, and excess thermodynamic parameters were derived from the g8 13 data. The selectivity and capacity values of the DESs were compared with other solvents, and the potential for their use in industrial separations was determined. The COSMO-SAC predictions were in good agreement with the experimental data.
Article
Chemistry, Multidisciplinary
Elham Avirdi, Hugues Kamdem Paumo, Boniface Pone Kamdem, Madhur Babu Singh, Kamlesh Kumari, Lebogang Katata-Seru, Indra Bahadur
Summary: This study reports the experimental research of citrate-mediated reduction of silver ions in three different ionic liquids, resulting in Ag-ILs nanoparticles with significant antibacterial activity. The nanoparticles were characterized using various analytical techniques and computational calculations.
Article
Chemistry, Physical
A. Bouhraoua, O. M. A. Khamaysa, I. Selatnia, H. Lgaz, A. Sid, H. Zeghache, Eno E. Ebenso, Han-Seung Lee
Summary: A new imine derivative, ADAO, was synthesized and evaluated as a corrosion inhibitor for carbon steel in 1.0 mol/L HCl. The molecular structure of ADAO was analyzed using different spectroscopic methods. The results showed that ADAO exhibited excellent corrosion inhibition performance, with a maximum efficiency of 97.24% at a concentration of 10-4 mol/L. The adsorption behavior of ADAO on the steel surface followed Langmuir isotherm, indicating both physical and chemical interactions.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Multidisciplinary Sciences
Rachid Ihamdane, Malika Tiskar, Brahim Outemsaa, Lamyaa Zelmat, Omar Dagdag, Avni Berisha, Elyor Berdimurodov, Eno E. Ebenso, Abdelaziz Chaouch
Summary: In this study, Oregano (Origanum vulgare) leaf essential oil was investigated as an environmentally friendly corrosion inhibitor for carbon steel in hydrochloric acid. The corrosion inhibition mechanism was studied through surface morphology analysis, electrochemical tests, weight loss measurements, theoretical calculations, and computational methods. The results showed that O. vulgare had the highest inhibition performance of 85.64% at a concentration of 2 g/l in 1 M HCl. The adsorption of the O. vulgare inhibitor on the metal surface was attributed to the formation of rigid covalent bonds, and the hydroxyl functional groups and benzoyl rings were found to be the main contributors to the high inhibition efficiency.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(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)