Article
Biochemistry & Molecular Biology
Naim Hasani, Teuta Selimi, Altin Mele, Veprim Thaci, Jeton Halili, Avni Berisha, Makfire Sadiku
Summary: The interaction of methylene blue dye with natural coal from coal landfills of the Kosovo Energy Corporation in aqueous solutions was studied using adsorption, kinetics, and thermodynamic data, and Monte Carlo calculations. The results indicate that the Freundlich model is better suited to describe the adsorption process, and the pseudo-second-order rate model fits the experimental data best.
Article
Chemistry, Inorganic & Nuclear
J. Attarki, M. Khnifira, W. Boumya, A. Mahsoune, E. M. Lemdek, M. Sadiq, M. Abdennouri, S. Kaya, N. Barka
Summary: In this study, the adsorption performance of MC on Zn3(PO4)2, Fe3(PO4)2, Co3(PO4)2, and Ca3(PO4)2 surfaces was investigated using MCD simulations and DFT. Quantum chemical descriptors and dynamic descriptors were calculated to understand the chemical properties of MC and its interaction mechanism with the adsorbent surfaces. The results showed that MC adsorbed parallelly on all surfaces and the adsorption was exothermic and spontaneous. The most stable adsorption configurations revealed chemisorption between the adsorbate and the surfaces, which was confirmed by RDF analysis.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Guangdong Chen, Hanwen Pei, Xuefei Zhang, Wei Shi, Mingjie Liu, Charl F. J. Faul, Bai Yang, Yan Zhao, Kun Liu, Zhongyuan Lu, Zhihong Nie, Yang Yang
Summary: This study demonstrates that achiral dumbbell-shaped colloids can assemble into various liquid crystal phases, including blue phase III. Phase diagrams show that the existence and stability of liquid crystal phases depend on the geometrical parameters of colloids. This work opens a new route for the design and construction of blue phases in photonic applications.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Elizabeth R. Belden, Nikolaos K. Kazantzis, Christopher M. Reddy, Hauke Kite-Powell, Michael T. Timko, Eduardo Italiani, Dudley R. Herschbach
Summary: The study examines the feasibility and potential impacts of using hydrothermal liquefaction of waste plastics as fuel for self-powered ocean cleanup. A thermodynamic analysis shows that this method has the energy potential to power both the cleanup process and the ship. The efficiency of cleanup operations is mainly dependent on the number of cleanup devices deployed in the Great Pacific Garbage Patch.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Thermodynamics
Junqing Chen, Fujie Jiang, Qi Cong, Xiongqi Pang, Kuiyou Ma, Kanyuan Shi, Bo Pang, Dongxia Chen, Hong Pang, Xiaobin Yang, Yuying Wang, Bingyao Li
Summary: With the development of shale gas exploration technology, shale gas has become the primary energy source, and understanding the adsorption of gas in organic-inorganic slit pores is crucial for evaluating shale reservoirs and improving shale gas recovery. This study used molecular simulations to investigate the adsorption behavior of methane in organic-inorganic slit pores in Songliao Basin shale. The results showed that methane is more strongly adsorbed on graphene surfaces than on kaolinite surfaces, and the adsorption capacity is affected by temperature, pressure, and pore size. The findings contribute to accurate evaluation of shale reservoir gas content and enhancement of shale gas recovery.
Article
Chemistry, Physical
Heba A. Younes, Mohamed Taha, Rehab Mahmoud, Hamada M. Mahmoud, Reda M. Abdelhameed
Summary: Water pollution by pharmaceuticals is a significant concern due to ecological risks. In this study, zirconium-based metal-organic frameworks were used to remove the NSAID diclofenac sodium, with UiO-66-(COOFe)(2) showing the highest adsorption capacity and confirming the recyclability of these materials.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Mechanics
Haibing Peng
Summary: Despite the widespread use of Navier-Stokes equations in computational-fluid-dynamics (CFD), there are still unanswered questions due to the absence of considering the statistical nature of discrete air molecules. In this study, we propose a statistical mechanics-based approach called the volume-element method, which allows for the numerical evaluation of aerodynamic lift and drag. We obtained pressure and friction values as a function of the angle of attack for flat-plate airfoils, and this method can be directly applied to convex-shape airfoils and combined with Monte Carlo simulations for concave-shape airfoils. This approach not only has implications for aerodynamic applications, but also opens up possibilities for further applications in Boson or Fermi gases.
Article
Crystallography
Joao M. M. Maia, Rui P. P. L. Ribeiro, Jose P. B. Mota
Summary: In this study, the adsorption equilibrium of methane and carbon dioxide on the metal-organic framework UiO-66 was investigated using molecular simulation. The results showed that a united atom forcefield based on the TraPPE parametrization was the most effective in describing the adsorption equilibrium, and the use of electrical charges significantly influenced CO2 adsorption.
Article
Chemistry, Inorganic & Nuclear
Hamza Ighnih, Redouane Haounati, Hassan Ouachtak, Abdelmajid Regti, Brahim El Ibrahimi, Naima Hafid, Amane Jada, Mohamed Labd Taha, Abdelaziz Ait Addi
Summary: This study synthesized and characterized a novel magnetic kaolinite nanocomposite, CoFe2O4@Kaol, for efficient removal of methylene blue (MB) dye from aqueous solutions. The physicochemical properties of the nanocomposite were investigated, and its adsorption performance was systematically studied. The results showed that the CoFe2O4@Kaol nanocomposite exhibited high adsorption capacity and superior affinity for MB adsorption compared to unmodified kaolinite adsorbent. The study also elucidated the synergistic effects of hydrophilic interactions and hydrogen bonding in the MB-CoFe2O4@Kaol interface.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Lumeng Liu, Wenmao Zeng, Shiliang (Johnathan) Tan, Meng Liu, D. D. Do
Summary: The water adsorption behavior on carbonaceous materials is unique and requires a profound understanding of the microscopic process. Experimental results on bimodal micro-mesoporous carbon show different adsorption behaviors at high and low temperatures, which need to be explained from a microscopic perspective. Monte Carlo simulations reveal that the filling of micropores and mesopores is influenced by temperature and thermal fluctuations. These findings provide insights for characterizing bimodal porous carbon through water adsorption.
Review
Green & Sustainable Science & Technology
Tianyu Wang, Shouceng Tian, Gensheng Li, Liyuan Zhang, Mao Sheng, Wenxi Ren
Summary: This article provides an overview of the adsorption mechanism of shale gas and the importance of molecular simulation, emphasizing the crucial role of accurate description of shale compositions and structures for simulation.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2021)
Article
Materials Science, Multidisciplinary
Youssef Ettahiri, Lahcen Bouna, John Hanna, Abdeljalil Benlhachemi, Hannah L. Pilsworth, Abdessalam Bouddouch, Bahcine Bakiz
Summary: This study synthesized and characterized porous geopolymer systems using a naturally occurring Moroccan pyrophyllite clay. The geopolymer matrix was formed through alkaline activation of metakaolin, with little contribution from pyrophyllite. Pyrophyllite played a role in promoting the formation of disordered and heterogeneous geopolymers and pores. The structures and morphologies of the raw clay, calcined meta-pyrophyllite, and prepared geopolymer samples were analyzed using various techniques. The specific surface area and pore volume of the geopolymer samples significantly increased compared to the raw clay. Adsorption experiments showed that the chemisorption of MB molecules onto the geopolymer specimen was spontaneous, irreversible, and endothermic, with a high quantity of adsorbed molecules.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Environmental Sciences
Gianluca Viscusi, Elena Lamberti, Giuliana Gorrasi
Summary: This study investigated the use of hemp fibers modified with graphite oxide for removing methylene blue from aqueous solutions, finding that the adsorption process reached equilibrium within 30 minutes and the adsorption capacity increased with contact time. Temperature was found to have an impact on the adsorption capacity, with thermodynamic parameters suggesting the process is spontaneous. Additionally, a mathematical algorithm was applied to predict the response surface model, optimizing the process parameters for maximum removal capacity.
Article
Energy & Fuels
Gang Wang, Yiwei Ma, Yaozhong Zhao, Wei Chen
Summary: Carbon isotope fractionation in organic and inorganic pores under shale reservoir conditions was investigated through molecular simulations. The study found that isotope fractionation is more significant in organic pores due to methane adsorption capacity and surface roughness of pore walls. The fractionation level is positively correlated with Knudsen number and decreases as pore size increases.
Article
Chemistry, Analytical
Du Hailing, Zhang Yingshuang, Wang Hui, Jiang Hongru, Yang Yabin
Summary: This study investigated the interaction between microplastics and dye pollutants, focusing on the adsorption of methylene blue (MB) on different types of microplastics. The adsorption capacity of MB on microplastics was influenced by factors such as pH, salinity, humic acid, temperature, and particle size, with different types of microplastics showing varied adsorption capabilities. The adsorption process was found to be monolayer chemisorption, influenced by electrostatic interaction, CH/pi interaction, polar interaction, halogen bonding, and pi-pi interaction. The presence of NaCl and humic acid competed with MB for adsorption sites, and high temperature promoted adsorption on PVC and PMMA but inhibited adsorption on PS. In the natural aquatic environment (Xiang River), the adsorption capacities of MB on microplastics were significantly reduced.
ENVIRONMENTAL CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Avni Berisha
Summary: Carbon nanocage structures, including fullerene, nanotubes, nanocapsules, nanopolyhedra, cones, cubes, and onions, have been extensively studied since the discovery of C60, and they hold great potential for investigating low-dimensional materials in an isolated environment. Boron Nitride (BN) nanomaterials, such as nanotubes, nanocapsules, nanoparticles, and clusters, have also been investigated and are expected to find applications in electronic devices, high heat-resistant semiconductors, nanocables, insulator lubricants, and gas storage materials. In this work, the interaction and electronic properties of octahedral B12N12 nanocage cluster covalently modified with alkyl and aryl radicals are analyzed using Density Functional Theory calculations. This study provides the first comprehensive investigation of the impact of grafted aryl and alkyl groups on the electronic properties, band gap, and density of states of B12N12, and it also presents the first complete description of these radicals attaching to the surface of B12N12 nanocage cluster.
SCIENTIFIC REPORTS
(2023)
Article
Thermodynamics
Abdolreza Farhadian, Yang Zhao, Parisa Naeiji, Alireza Rahimi, Avni Berisha, Lunxiang Zhang, Zahra Taheri Rizi, Danial Iravani, Jiafei Zhao
Summary: Compatibility problems during the co-injection of corrosion and gas hydrate inhibitors in oil and gas pipelines were addressed using newly synthesized dual-purpose inhibitors (DPIs). Experimental and computational studies showed that DPIs effectively prevented gas hydrate formation and reduced corrosion rates on mild steel surfaces. Molecule dynamics simulations revealed that DPI2 disrupted gas transportation to hydrate cages and formed hydrogen-bonding networks for hydrate formation. These findings demonstrate the potential of DPIs for hybrid corrosion inhibition and gas hydrate prevention in flow assurance applications, leading to cost reduction.
Article
Biochemistry & Molecular Biology
Haneen Abu Rub, Abdalhadi Deghles, Othman Hamed, Khalil Azzaoui, Belkheir Hammouti, Mustapha Taleb, Avni Berisha, Omar Dagdag, Waseem Mansour, Gul Gulenay Haciosmanoglu, Zehra Semra Can, Larbi Rhazi
Summary: Water contamination is caused by various environmental pollutants, and a novel adsorbent in foam form based on an olive industry waste material has been developed to remove toxic metals from contaminated water. The adsorbent demonstrates the ability to quantitatively remove metal ions from real sewage samples. Kinetic and thermodynamic studies confirm a spontaneous metal ion binding to the adsorbent, and the adsorption study reveals it obeys the Langmuir isotherm model.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Physical
Senem Akkoc, Demet Ozkir, Eyup Basaran, Savas Kaya, Avni Berisha
Summary: This study investigates the inhibitory effect of a synthesized benzimidazole derivative organic compound on the corrosion behavior of mild steel in hydrochloric acid solution through experimental and theoretical methods. The experiments were conducted using electrochemical impedance spectroscopy (EIS), linear polarization resistance (LPR), and potentiodynamic polarization. The results show that the synthesized inhibitor effectively inhibits the corrosion of mild steel in 1.0 M HCl solution, particularly at the highest concentrations, with an inhibition efficiency of over 90%. The theoretical calculations also provide insights into the molecular adsorption and inhibition process.
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
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
Rajesh Haldhar, Ramkumar Vanaraj, Omar Dagdag, Avni Berisha, Seong-Cheol Kim
Summary: This study demonstrates the ability of Convolvulus microphyllus extract to prevent low-carbon steel corrosion by varying inhibitor concentration. The effectiveness of the corrosion reaction was examined using gravimetric techniques and electrochemical procedures in a corrosive sulfuric acid medium. The results show a mixed adsorption nature on the steel surface. The extract has a high inhibition efficiency at a certain inhibitor concentration and temperature, and forms a thin protective coat on the steel substrate.
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
Environmental Sciences
L. El Hammari, R. Hamed, K. Azzaoui, S. Jodeh, S. Latifi, S. Saoiabi, O. Boukra, A. Krime, A. Boukra, A. Saoiabi, B. Hammouti, M. M. Khan, R. Sabbahi, G. Hanbali, A. Berisha, M. Taleb, O. Dagdag
Summary: Hydroxyapatite (HAp) was synthesized and used to adsorb lead (II) from an aqueous solution. The efficiency of Pb+2 removal was investigated by varying the Pb+2 concentrations, adsorption contact time, and HAp mass. The Langmuir isotherms and pseudo-second-order kinetic model were found to fit the adsorption process well. The study also revealed that the adsorption process was exothermic, spontaneous, and predominantly dominated by chemisorption.
FRONTIERS IN ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Physical
Sujata Kumari Gupta, Raj Kumar Mehta, Mahendra Yadav, Omar Dagdag, Valbone Mehmeti, Avni Berisha, Eno E. Ebenso
Summary: In this study, diazenyl derivatives ATPA and ATPE were synthesized and used as corrosion inhibitors for Mild Steel in 15% HCl solution. The inhibition efficiency of ATPA and ATPE at 200 ppm concentration and 303 K temperature was found to be 97.11% and 96.02% respectively. Morphological analysis revealed the formation of a protective layer of inhibitor molecules on the MS surface. The theoretical data obtained from DFT, MCS, and MDS supported the experimental observations.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Yeliz Kaya, Savas Kaya, Avni Berisha, Ayse Ercag
Summary: 7-benzoyl quinoxaline (BQ) was synthesized by cyclocondensation and characterized by various analytical techniques. Its stability and electron accepting properties were analyzed using quantum chemical descriptors and electronic structure rules. Molecular docking studies indicated potential therapeutic characteristics against cancer types, and anti-proliferative studies will validate its efficacy in combating cancerous cell growth and proliferation.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Gulsen Guclu, Ayca Tas, Emine Dincer, Esra Ucar, Savas Kaya, Avni Berisha, Emrah Dural, Yavuz Silig
Summary: This study investigated the chemical content, antimicrobial activity, antibiofilm activity, and biological activities of Abies cilicica resin. The resin showed high antimicrobial and antibiofilm activity against L. monocytogenes. It also exhibited strong anticancer activity against DU-145, HeLa, and SaOS-2 cells. The major component of the resin was abietic acid. Molecular docking analysis supported the experimental findings. Further research will explore the potential therapeutic use of this resin.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Materials Science, Multidisciplinary
N. Achnine, M. Driouch, A. Elhaloui, Z. Lakbaibi, El H. El Assiri, M. Kadiri, M. Sfaira, O. Dagdag, A. Berisha, B. El Ibrahimi, S. Kaya, L. Guo, A. Zarrouk
Summary: The article highlights common pitfalls in the literature, including deductions based on isolated inhibitors, the limitations of quantum methods in accounting for environmental aggressiveness, distrust in interpreting small energy descriptor differences, and the use of simplistic surface models. The study focuses on local reactivity descriptors for the molecule 6-chloro-2-phenylimidazo[1,2-b]pyridazine, and highlights the importance of considering the corrosive medium's nature and concentration. DM and MC methods are used to account for inhibitor-metal interactions and the dynamic aspects of the adsorption process. The study reveals that the adsorption energy of CP-IPZH does not reflect the polarization resistance in different concentrations of HCl.
INTERNATIONAL JOURNAL OF CORROSION AND SCALE INHIBITION
(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)
