Article
Chemistry, Physical
Dakeshwar Kumar Verma, Savas Kaya, Elhachmia Ech-chihbi, Fadoua El-Hajjaji, Mayur Mausoom Phukan, Hassien M. Alnashiri
Summary: Two coumarin derivatives were synthesized and characterized as potential corrosion inhibitors for mild steel in hydrochloric acid. Various techniques were used to prove the inhibition potential, showing high efficiency and a protective layer on the metal surface. Computational simulations were employed to understand the interactions and mechanisms involved in the corrosive environment.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Moussa Ouakki, Khadija Dahmani, Zakia Aribou, Elhachmia Ech-chihbi, Mouhsine Galai, Nabil Alzeqri, Ismail Warad, Zakaria Benzekri, Lei Guo, Abeer A. Alobaid, Omar H. Abd-Elkader, Said Boukhris, Mohammed Cherkaoui
Summary: The adsorption of two new heterocyclic purine derivative compounds on mild steel in 1.0 M HCl medium was investigated in this study. The experimental techniques, including weight loss, electrochemical impedance spectroscopy, and potentiodynamic polarization, demonstrated that the compounds exhibited high inhibition efficiencies and formed a protective film on the metal surface. Surface analysis techniques such as SEM/EDS, AFM, XRD, contact angle, and FT-IR, as well as molecular dynamics simulations and DFT calculations, were used to explore the adsorption mechanism.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Yinyin Guo, Juanqin Xue, Juantao Zhang, Qibin Chen, Lei Fan, Changbin Tang, Kang Ren, Anqing Fu, Qiang Bi
Summary: This study investigates the application of DMIMHS ionic liquid in carbon steel corrosion inhibition and explores its effects and mechanisms on the anti-corrosion behavior of carbon steel. Experimental results show that DMIMHS has significant inhibitory effects on carbon steel, and corrosion products can decelerate the corrosion behavior. Additionally, the addition of DMIMHS after pre-corrosion significantly enhances the corrosion resistance of carbon steel.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Agricultural Engineering
Chao Gao, Xin Zhao, Pedram Fatehi, Xinyu Dong, Keyin Liu, Shiwen Chen, Shoujuan Wang, Fangong Kong
Summary: The corrosion inhibition effectiveness of lignin-acrylic acid was found to be better than that of lignin-acrylamide in HCl solution, with less impact on the surface of carbon steel. Molecular dynamics simulations confirmed the inhibition mechanisms of lignin-acrylic acid and lignin-acrylamide in HCl solution.
INDUSTRIAL CROPS AND PRODUCTS
(2021)
Article
Construction & Building Technology
Yong Wen, Xinmei Ma, Yuxin Cai, Lang Liu, Lina Zhou, Qing-feng Liu
Summary: The inhibition potency of thiamine (VB1), nicotinic acid (VB3), pyridoxine (VB6), and ascorbic acid (VC) against reinforcement corrosion in chloride environments was studied. Quantum chemical calculation was used to reveal the corrosion inhibition mechanism. The results showed that all four vitamins could effectively reduce the risk of chloride-induced reinforcement corrosion, with VB6 exhibiting the strongest corrosion inhibition effect. Each vitamin had a specific concentration for achieving optimum corrosion inhibition efficiency.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Chemistry, Physical
Aysen Kelesoglu, Gokmen Sigircik, Resit Yildiz, Ilyas Dehri
Summary: Pyrazinecarboxamide has been found to effectively inhibit the corrosion of mild steel in 0.5M HCl solution. It adsorbs onto the steel surface following Langmuir adsorption isotherm, with a high proportion of pyrazinecarboxamide being present. The inhibition efficiency of 93.5% was observed in an acid solution containing 1.0mM pyrazinecarboxamide.
JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Z. N. Jiang, J. M. Duan, X. Q. Zeng, Y. R. Li, C. F. Dong, G. A. Zhang
Summary: In this study, two eco-friendly thiadiazole derivatives, 5-amino-1,2,3-thiadiazole (AT) and N-phenyl-N-1,2,3thiadiazol-5-yluree (thidiazuron, TDZ), were used to mitigate the corrosion of mild steel in hydrochloric acid medium. Electrochemical tests showed that TDZ had a much better inhibitive effect compared to AT, with an inhibition efficiency of 98.95% at a concentration of 0.6 mM. The introduction of a phenyl ring side chain in the TDZ molecule provided more adsorption sites, allowing for strong absorption of TDZ by forming bonds with the steel surface through the oxygen atom and phenyl ring. DFT-based first-principles calculations revealed that both AT and TDZ could adsorb on the steel surface through various types of bonds, including Fe-S, Fe-N, Fe-O, and Fe-C bonds.
Article
Biochemistry & Molecular Biology
Weiwei Zhang, Yuxia Zhang, Benzhe Li, Hanyu Guo, Xiangyu Dou, Ke Lu, Yuanyuan Feng
Summary: This study aims to develop a new formulation based on chitosan derivatives for efficient and environmentally friendly corrosion inhibition of mild steel in 1 M HCl. The performance of chitosan-5-HMF as a corrosion inhibitor was evaluated through electrochemical tests and molecular dynamics simulations. The results showed that chitosan-5-HMF3 exhibited excellent inhibition performance with an efficiency of 97.01% at 200 mg/L, acting as an anode-based mixed inhibitor. SEM and contact angle analysis confirmed the formation of a compact chitosan-5-HMF film on the steel surface, while molecular dynamics simulations revealed a strong parallel adsorption of chitosan-5-HMF on the metal surface.
BIOELECTROCHEMISTRY
(2023)
Article
Chemistry, Physical
M. Beniken, S. Daoui, S. Alaoui Mrani, F. Benhiba, N. Benchat, A. Zarrouk, M. Taleb
Summary: Two structurally related pyridazine derivatives, Ortho (PO) and Para (PP), were synthesized using an environmentally friendly chemical pathway and characterized by spectroscopic techniques. Their corrosion inhibition performance on mild steel in 1.0 M HCl was investigated through electrochemical tests, SEM/EDX and UV-vis analysis, as well as DFT calculations. The experimental results showed that both compounds exhibited high efficiency in inhibiting corrosion through physical and chemical adsorption modes, and the adsorption behavior was supported by Langmuir's theory and confirmed by SEM/EDX and UV-vis analysis. The correlation between the experimental data and DFT calculations demonstrated the potential of these compounds as corrosion inhibitors.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Chemistry, Physical
Maamar Damous, Hamza Allal, Youghourta Belhocine, Soumeya Maza, Hocine Merazig
Summary: Indole and its derivatives were studied for their inhibitory behavior against copper corrosion using DFT and molecular dynamics simulations. The presence of carbonyl and carboxylic groups in the derivatives significantly affected the inhibition efficiency, with indole showing the lowest inhibition efficiency. Neutral inhibitors mainly physisorbed to the copper surface, while deprotonated inhibitors formed strong covalent Cu-N bonds through chemisorption on the Cu(111) surface.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Engineering, Chemical
A. Carmona-Hernandez, C. Campechano-Lira, A. Espinoza-Vazcuez, J. A. Ramirez-Cano, R. Orozco-Cruz, R. Galvan-Martinez
Summary: This study evaluated the inhibition performance of Randia monantha pulp and seed extract on the corrosion of A36 mild steel in 1M HCl solution. The results showed that the extract had a good inhibition effect, achieving an inhibition efficiency of 91% at a concentration of 1000 ppm. Electrochemical measurements indicated that the molecules of the extract acted as a mixed-type inhibitor and their adsorption process obeyed the Langmuir isotherm primarily through a physisorption mechanism. Surface analysis confirmed the adsorption of compounds from the extract, and chemical quantum calculations provided insights into the electronic properties and interactions between the inhibitor and metal surface.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Chemistry, Multidisciplinary
Yang Zhou, Chong Zhu, Shenying Xu, Bin Xiang, Riadh Marzouki
Summary: Syzygium samarangense leaf extract (SSLE) was found to have good anti-corrosion ability on steel, with up to 90% inhibition effect at a certain concentration. It can effectively restrict the corrosion reactions, resulting in smooth and bright surface morphology of the steel.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2021)
Article
Chemistry, Physical
Maryam Chafiq, Abdelkarim Chaouiki, Mustafa R. Al-Hadeethi, Rachid Salghi, Ali H. Ismat, Mohamed K. Shaaban, Ill-Min Chung
Summary: Recent scientific attention has been focused on inhibiting the corrosion of metals in acidic environments. This study investigated the adsorption and inhibition efficiency of two environmentally friendly corrosion inhibitors on mild steel in hydrochloric acid solution. Both experimental and theoretical approaches were used to evaluate the anticorrosive effect of the compounds, with PHD-Br showing the highest inhibition performance.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Physical
Sadegh Pour-Ali, Seyedsina Hejazi
Summary: The corrosion inhibition performance of a new corrosion inhibitor called tiazofurin was evaluated using various techniques including weight loss measurements, electrochemical methods, X-ray photoelectron spectroscopy (XPS), quantum chemical analysis, and scanning electron microscopy (SEM). The results showed that the inhibitive performance of tiazofurin increased with its concentration but decreased with temperature. At a concentration of 400 ppm, the maximum inhibition efficiency of -97% was achieved. The adsorption of tiazofurin on the steel surface followed the Langmuir adsorption isotherm and was mainly governed by physiochemisorption. The analysis and studies revealed that tiazofurin molecules adsorb to the steel surface through donor-acceptor interactions between the S and N atoms of tiazofurin and the vacant d-orbitals of Fe atoms. Electron microscopy examinations also confirmed the significant decrease in corrosion rate in the presence of tiazofurin.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Shveta Sharma, Richika Ganjoo, Sourav Kr. Saha, Namhyun Kang, Abhinay Thakur, Humira Assad, Ashish Kumar
Summary: This study evaluated the corrosion retardation of mild steel using Betahistine dihydrochloride drug as a sustainable inhibitor in HCl solution. Various techniques were used to understand the inhibition process and the results showed that the drug had a high inhibition efficiency under optimized conditions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Analytical
Saheed Eluwale Elugoke, Omolola Esther Fayemi, Abolanle Saheed Adekunle, Pattan-Siddappa Ganesh, Sang-Youn Kim, Eno E. Ebenso
Summary: The electrochemical detection of epinephrine (EP) was studied using a carbon quantum dots/copper oxide nanocomposite modified glassy carbon electrode. The composite (CQDs/CuO), as well as the individual carbon quantum dots (CQDs) and copper oxide nanoparticles (CuO NPs), were characterized using various analytical techniques. The sensor exhibited a limit of detection (LoD) of 15.99 μM and a linear dynamic range (LDR) of 10-100 μM for EP analysis. The proposed sensor also demonstrated the ability to simultaneously detect dopamine (DA) and uric acid (UA).
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ibrahim Y. Yaagoob, Lipiar K. M. O. Goni, Mohammad A. J. Mazumder, Shaikh A. Ali, Mumtaz A. Quraishi, Chandrabhan Verma
Summary: The present study focuses on the synthesis and characterization of a polymeric surfactant containing bis-cationic motifs and its application as a corrosion inhibitor for C1018 carbon steel. The synthesized polymer showed excellent inhibition efficiency at different concentrations and temperatures. Various experiments revealed that the polymer works by adsorbing at the steel interface and acts as a mixed-type inhibitor by blocking active corrosion sites. The proposed adsorption mechanism was supported by DFT studies.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Engineering, Mechanical
Ime Bassey Obot, Ahmad A. Sorour, Chandrabhan Verma, Turki A. Al-Khaldi, Anas S. Rushaid
Summary: In the oil and gas industry, dissolved CO2 and H2S in transport fluids contribute to a majority of internal corrosion failures, leading to significant financial losses. The severity and mechanism of corrosion depend on various parameters, including temperature, partial pressures of CO2 and H2S, pH, flow velocity, salt concentrations, and availability of corrosive species. This review outlines the key parameters affecting sweet and sour corrosion, discusses their impact on corrosion risk assessment and inhibition, and identifies gaps in knowledge and future research directions.
ENGINEERING FAILURE ANALYSIS
(2023)
Review
Materials Science, Multidisciplinary
Chandrabhan Verma, Mumtaz A. Quraishi, Kyong Yop Rhee
Summary: Recent research has shown that the combination of metal-organic frameworks (MOFs) and carbon allotropes (CAs) enhances their nanofiller property synergistically, making them excellent fillers for polymer coatings with improved corrosion resistance and durability.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Chandrabhan Verma, Imad Barsoum, Akram Alfantazi, M. A. Quraishi
Summary: Carbon allotropes, particularly CNTs and GO, as well as MXenes, have been recognized for their filler and reinforced properties in polymer coatings. Despite their poor dispersibility and interfacial interactions, recent studies have shown that a suitable combination of carbon allotropes and MXenes (CAMs) can synergistically enhance their reinforcement property. CAMs formulations exhibit increased durability and anticorrosive potential, making them suitable for high temperature applications. This article aims to discuss the challenges, opportunities, and mechanism of CAMs as fillers in polymer coatings, along with future directions.
Article
Materials Science, Multidisciplinary
Walid Daoudi, Mohamed Azzouzi, Omar Dagdag, Ali El Boutaybi, Avni Berisha, Eno E. Ebenso, Adyl Oussaid, Abdelmalik El Aatiaoui
Summary: In this study, two new Imidazo[1.2-a]pyridine chalcones were synthesized and characterized. The results showed that these compounds have significant inhibitory effects on the corrosion of mild steel, with maximum efficiencies of 92.43% and 95.40% for IMZ1 and IMZ2, respectively. Theoretical and computational studies provided insights into the adsorption behavior of these compounds on the metal surface.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Richika Ganjoo, Shveta Sharma, Praveen K. K. Sharma, O. Dagdag, Avni Berisha, Eno E. E. Ebenso, Ashish Kumar, Chandrabhan Verma
Summary: Recent studies have found that surfactants are effective corrosion inhibitors with high hydrophilicity to hydrophobicity ratio. In this study, a coconut-based non-ionic surfactant, known as coco monoethanolamide (CMEA), was investigated as a corrosion inhibitor for mild steel in hydrochloric acid. The experimental and computational techniques were used to study the surface morphology and the adsorption behavior. The results showed that CMEA exhibited excellent inhibition efficiency with adsorption following the Langmuir isotherm.
Article
Crystallography
Omar Dagdag, Lahoucine El Gana, Rajesh Haldhar, Avni Berisha, Seong-Cheol Kim, Elyor Berdimurodov, Othman Hamed, Shehdeh Jodeh, Ekemini Daniel Akpan, Eno Effiong Ebenso
Summary: In this paper, the characteristics of epoxy resin composite materials with cyclotriphosphazene were investigated using a molecular dynamics simulation approach. The results showed that the addition of cyclotriphosphazene can enhance the thermal conductivity and mechanical properties of epoxy resin, while slightly decreasing the glass transition temperature.
Article
Materials Science, Multidisciplinary
Walid Daoudi, Abdelmalik El Aatiaoui, Omar Dagdag, Kaoutar Zaidi, Rajesh Haldhar, Seong-Cheol Kim, Abdelouahad Oussaid, Abdelouahad Aouinti, Avni Berisha, Fouad Benhiba, Eno Effiong Ebenso, Adyl Oussaid
Summary: In this study, a biopolymer (CHA) was extracted from Artemisia herba-alba plant in Morocco and characterized. The extracted CHA exhibited excellent corrosion inhibition properties for mild steel in 1 M HCl medium, with a maximum inhibition efficiency of 96.17% at a concentration of 800 mg/L. The Langmuir adsorption isotherm was observed for CHA, indicating the presence of electrostatic and covalent bonds. The protective layer formed by the extract on the metal surface was confirmed by SEM analysis.
Article
Chemistry, Multidisciplinary
Chandrabhan Verma, Akram Alfantazi, Mumtaz A. Quraishi, Kyong Yop Rhee
Summary: The use of plant extracts for sustainable corrosion protection has gained attention due to their natural origin and availability. However, the sustainability and cost of using extracts is questioned, as factors beyond origin and accessibility need to be considered. The collection and processing of plant materials, as well as the extraction process using toxic solvents, can impact sustainability. Guidelines for measuring sustainability are lacking, and challenges such as low efficiency and the use of toxic solvents need to be addressed before claiming plant extracts as a green and cost-effective alternative.
SUSTAINABLE CHEMISTRY AND PHARMACY
(2023)
Article
Materials Science, Multidisciplinary
Chandrabhan Verma, Shikha Dubey, Imad Barsoum, Akram Alfantazi, Eno E. Ebenso, M. A. Quraishi
Summary: Hexagonal boron nitride (hBN) is a thermally and chemically stable 2D inorganic material with excellent thermal stability, hydrophobicity, and high surface coverage. It serves as a superior nanofiller in polymer-based coatings due to its insulating nature and the ability to protect metal surfaces from corrosion by producing boron oxide. Adding 0.5-1 wt% of hBN-based fillers significantly enhances the anticorrosive properties of polymer coatings.
MATERIALS TODAY COMMUNICATIONS
(2023)
Review
Engineering, Chemical
Ghadeer Mubarak, Chandrabhan Verma, Imad Barsoum, Akram Alfantazi, Kyong Yop Rhee
Summary: Casing and tubing for oil and gas wells are commonly made of steel alloys and face corrosion from corrosive gases, acids, salts, and contaminants. Various techniques and procedures, such as the use of corrosion-resistant materials, coatings, scavengers, and corrosion inhibitors, have been implemented to mitigate corrosion-related problems in these wells.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Review
Energy & Fuels
Ime Bassey Obot, Ahmad A. Sorour, Yohanes Chekol Malede, Tao Chen, Qiwei Wang, Norah Aljeaban
Summary: High-temperature CO2 corrosion is a major problem in the oil and gas industry, causing frequent failures and high maintenance costs. The development of reliable testing methods to evaluate corrosion inhibitors under harsh conditions is a major challenge. This paper reviews the testing methodologies and characterization techniques for evaluating sweet corrosion inhibitors under extreme conditions, and describes the challenges, knowledge gaps, and future perspectives related to high-temperature sweet corrosion testing methods. The rotating cage autoclave is found to be the most effective testing equipment for simulating the corrosion attack of metallic parts in the oil and gas industry.
GEOENERGY SCIENCE AND ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Sujata Kumari Gupta, Raj Kumar Mehta, Nilam Kumari, Mahendra Yadav, I. B. Obot
Summary: In this study, two corrosion inhibitors were synthesized and their corrosion inhibition behavior and adsorption properties on mild steel were investigated. The results showed that these inhibitors exhibited high inhibition efficacy and could form a corrosion protective film on the surface of mild steel.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(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)