Article
Chemistry, Physical
Puspitapallab Chaudhuri, Claudio Natalio Lima, H. O. Frota, Angsula Ghosh
Summary: Density functional theory calculations were used to investigate the adsorption of glycine on boron-nitrogen nanotubes, revealing that adsorption through the O-H group is the most stable. Structural parameters, binding energy, charge-density transfer, and other factors were combined to analyze the results.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Yuwei Chen, Xiaolei Zhang, Yunwu Zheng, Jianchun Jiang, Feng Long, Wei Liu, Junming Xu, Xiaoan Nie
Summary: The catalytic mechanism of three imidazolium ionic liquids in esterification and transesterification reactions was investigated using Density Functional Theory (DFT). The calculation results showed that the minimum energy barriers of these reactions were consistent with previous experimental results. This study provides a new idea for optimizing the structure of imidazolium ionic liquids to improve their catalytic efficiency in biodiesel production from oleaginous yeast.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Palwasha Khan, Muhammad Jamshaid, Sobia Tabassum, Shagufta Perveen, Tariq Mahmood, Khurshid Ayub, Jucai Yang, Mazhar Amjad Gilani
Summary: This study investigated the interaction of ionic liquids with nanocages, revealing higher adsorption energies for Al12P12 complexes. NBO analysis demonstrated charge transfer and enhanced dipole moment values for IL-complexes. FMO analysis showed an increase in electrical conductivity for IL-complexes, while quantum molecular descriptors indicated lower reactivity for ILs adsorbed on Al12N12 compared to Al12P12.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Tunde Lewis Yusuf, Segun Ajibola Ogundare, Francis Opoku, Nonhlagabezo Mabuba
Summary: In this study, the Co3Se4/BiVO4 heterojunction was comprehensively studied experimentally and through density functional theory simulations to understand its relationship with enhanced photocatalytic activity. The photoanode based on the S-Scheme heterojunction showed efficient photoelectrochemical degradation of sulfamethoxazole. The semiconducting properties of BiVO4 and Co3Se4, with their different energy levels, make them suitable for constructing the S-Scheme heterojunction. The BiVO4/Co3Se4 composite was prepared and characterized using various techniques, and the photo-electrochemical properties were evaluated. The composite photoanode exhibited improved photocurrent density and efficient charge carrier separation, leading to enhanced degradation efficiency of sulfamethoxazole.
SURFACES AND INTERFACES
(2023)
Article
Engineering, Chemical
Qian Cheng, Guangjun Mei, Wei Xu, Qinzhi Yuan
Summary: Four kinds of ionic liquids (ILs) with different counterions were used as collectors in flotation tests for pure quartz and quartz-hematite mixed ore. The ILs showed excellent collection performance for pure quartz and improved collecting capacity compared to DDA. The selection of ILs as collectors also led to better beneficiation efficiency for the mixed ore, especially when using imidazole ILs with chlorine and hexafluorophosphate ligands. The study also provides insights into the adsorption mechanisms of ILs and DDA on quartz surfaces through XPS, IR, and Zeta potential analysis.
MINERALS ENGINEERING
(2022)
Article
Engineering, Chemical
Xinwei Mu, Liuxing She, Zaikun Wu, Lidan Deng, Jian Kong, Tielin Wang, Yuanhang Qin, Yin Zheng
Summary: The SBA-15 molecular sieve carrier with desirable properties was synthesized through hydrothermal synthesis, and then ionic liquid was loaded onto the carrier's surface and pores to enhance the adsorption effect and selectivity for acid-base COS. The effects of three ionic liquids on the COS adsorption properties were discussed at different conditions.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2023)
Article
Multidisciplinary Sciences
Ahmed Abdi Hassan, Abdulkadir Tanimu, Khalid Alhooshani
Summary: This study successfully utilized magnetic ionic liquid for the simultaneous preconcentration and quantification of 3 different categories of pharmaceutical products in wastewater and human urine samples. The method showed satisfactory results in terms of feasibility and accuracy.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2022)
Article
Engineering, Environmental
Wei Song, Yuxin Zhou, Zhuoyue Wang, Ji Li, Xiaolei Zhang, Caixia Fu, Xing Du, Zhihong Wang, Wenhui Qiu
Summary: The study found that the Fe2+ and dithionite activated PDS system has higher efficiency in degrading SMX, and is effective at near-neutral pH. SO4.- and .OH were identified as the dominant reactive species, with functional groups playing a key role in SMX degradation.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Tengfei Wang, Danning Zheng, Yuhang Hu, Jingsheng Zhou, Yi Liu, Jinglai Zhang, Li Wang
Summary: A new ionic liquid catalyst, C[CMImBrTMG](2), with multiple active centers, was synthesized for the coupling reaction of CO2 with epoxides. It showed excellent performance in producing chloropmpylene carbonate (CPC) with a high yield, and can be easily separated from the catalytic system.
JOURNAL OF CO2 UTILIZATION
(2021)
Article
Engineering, Chemical
Yanjing He, Yandong Guo, Fang Yan, Tianhao Yu, Lei Liu, Xiaochun Zhang, Tao Zheng
Summary: In this study, the interaction between ionic liquids (ILs) and graphene oxide (GO) was investigated using density functional theory. It was found that the adsorption of ILs on GO reduced the HOMO-LUMO energy gap, weakened hydrogen bonding interactions, and charge transfer played a key role in the adsorption process. Additionally, the forces at play depended on whether the ILs were on the hydroxyl side of GO or not, with van der Waals interactions being prominent.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Physical
Obinna C. Godfrey, Hitler Louis, Abdullah G. Al-Sehemi, Terkumbur E. Gber, Yasar N. Kavil, Ogonna F. Ede, Faith O. Akor, Adedapo S. Adeyinka
Summary: In this study, density functional theory was used to investigate the adsorption, conductivity, reactivity, and stability of biomarker volatiles on aluminum nitride nanotube and its metals doped surfaces. The results show variations in energy gap, electronic transfer fraction, and stability among different systems. Conformational changes induced by the nanomaterials were observed during simulation. The findings contribute to the development of efficient biosensor materials.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Meng-Fu Chen, Yingqian Chen, Zhen Jia Lim, Ming Wah Wong
Summary: This study investigates the adsorption structure and mechanism of imidazolium-based ionic liquids (ILs) as corrosion inhibitors for iron using density functional theory (DFT) and ab initio molecular dynamics (AIMD). The results show that ILs strongly adsorb on the metal surface through chemisorption. The alkyl chain length of the cation significantly affects the adsorption energy. DFT calculations provide more accurate modeling of the adsorption process compared to classical molecular dynamics calculations. This computational study contributes to understanding the nature of adsorption in green and sustainable corrosion inhibition using ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Electrical & Electronic
Yunfan Liu, Li Cheng, Rongxin Chen, Tao Li, Sida Zhang, Ruijin Liao
Summary: In this study, n ZrO2 (n = 1-2) modified GaN nanotubes were proposed as a novel gas-sensing material for estimating discharge faults in oil-immersed transformers. Density functional theory calculations and experiments were conducted to explore the gas adsorption and sensing mechanisms of the material. The results showed that the material had limited sensitivity to H-2 and CH4, but considerable ability to capture C2H2, and also exhibited excellent gas-sensitive recovery properties.
IEEE SENSORS JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Nafiu Suleiman, Abu Yaya, Michael D. Wilson, Solomon Aryee, Samuel K. Kwofie
Summary: This study investigates the application of BNNTs and CNTs as inhibitors of mycolactone. The findings suggest that CNTs have better adsorption capability and can be potentially excellent inhibitors of mycolactone toxins in biological systems.
Article
Energy & Fuels
Mahmoud A. S. Sakr, W. Osman, Omar H. Abd-Elkader, Hazem Abdelsalam, Qinfang Zhang
Summary: In this study, the properties of finite single walled TiO2 nanotubes and the effects of doping with various atoms on their electronic and optical properties were investigated using density functional theory calculations. The study also explored the impact of doping on the UV-Vis absorption spectra of TiO2 nanotubes. Additionally, the adsorption properties of TiO2 nanotubes for H-2 molecules were studied, and it was found that doping with carbon or silicon atoms can significantly enhance the adsorption energy, making doped TiO2 nanotubes potential efficient hydrogen storage devices.
Article
Chemistry, Multidisciplinary
Denga Ramutshatsha-Makhwedzha, Patrick G. Ndungu, Philiswa Nosizo Nomngongo
Summary: This paper presents a study on the continuous adsorption of various metal ions using a fixed-bed packed column with zeolite/Fe3O4 nanocomposite as the adsorbent. The results show successful modification of zeolite with magnetic nanoparticles and optimization of adsorption process parameters. The breakthrough curves of major and trace metals were obtained, and the adsorption data were well correlated using breakthrough models. The zeolite/Fe3O4 nanocomposite also exhibited efficient removal of metal ions from seawater.
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Rokhsareh Akbarzadeh, Olusola Olaitan Ayeleru, Qusai Ibrahim, Peter Apata Olubambi, Patrick Ndungu
Summary: This study utilized DFT calculations and Material Studio simulation software to investigate the changes in electronic properties of recycled expanded polystyrene (rEPS) after modification with ZnS and ZnO nanoparticles, and to predict the potential photocatalytic properties of the new nanocomposites. XRD analysis provided crystallography data, and it was found that these nanocomposites obtained from waste materials may have potential in photocatalytic applications based on the electronic structure and band gap narrowing.
Article
Chemistry, Multidisciplinary
Lesego Malepe, Patrick Ndungu, Derek Tantoh Ndinteh, Messai Adenew Mamo
Summary: Nanocomposite sensors were prepared using carbon soot, nickel oxide nanoparticles, and cellulose acetate to detect mesitylene vapor at room temperature. Among all the sensors prepared and tested, the ternary nanocomposites (NiO-CNPs-CA) were found to be the most sensitive for the detection of mesitylene.
Article
Energy & Fuels
O. D. Saliu, M. Mamo, P. Ndungu, J. Ramontja
Summary: The overall energy storage ability of TiO2 nanoparticles was improved by growing them on an activated starch template, leading to enhanced supercapacitive performances. A balance between the anatase and rutile phase in the TiO2 nanoparticles resulted in the highest energy storage capacity. A-TiO2, with 72% anatase and 28% rutile, exhibited the best performance.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Biochemistry & Molecular Biology
Rokhsareh Akbarzadeh, Patrick Gathura Ndungu
Summary: In this study, BiOCl based nanocomposites were used as photocatalytic membranes for water desalination. Molecular dynamic simulation was used to design the molecular structure, evaluate the electronic and mechanical properties, and analyze the membrane performance of the nanocomposites. The results showed that the BiOCl based nanocomposites exhibited improved properties and performance compared to well-known materials like graphene and MoS2, making them promising for water desalination applications.
Article
Biochemistry & Molecular Biology
Samuel C. Ugbaja, Isiaka A. Lawal, Bahijjahtu H. Abubakar, Aganze G. Mushebenge, Monsurat M. Lawal, Hezekiel M. Kumalo
Summary: In this paper, the efforts of researchers towards identifying potent BACE1 exosite-binding antibodies and allosteric inhibitors are overviewed. Computer-aided drug design methods are applied to unravel the interactions of some proposed BACE1 allosteric site inhibitors. The study validates the allosteric potentials of selected compounds targeted at BACE1 inhibition. However, it is suggested that further studies and additional identification/validation of other BACE1 allosteric compounds be done.
Article
Chemistry, Applied
Nokubonga P. Makhanya, Bilainu Oboirien, Nicholas Musyoka, Jianwei Ren, Patrick Ndungu
Summary: This study synthesized Metal Organic frameworks (MOFs) materials from Polyethylene terephthalate (PET) waste, which were used for water adsorption processes. The materials were characterized using physicochemical techniques, and their adsorption performance, hydrothermal stability, and heat storage capacities were analyzed.
JOURNAL OF POROUS MATERIALS
(2023)
Article
Environmental Sciences
Veronica Ogolla Wayayi Wanjeri, Eric Okuku, Anthony Gachanja, Jane Catherine Ngila, Patrick Gathura Ndungu
Summary: This study aimed to determine the levels and distribution of pharmaceutical residues in selected peri-urban creeks in Mombasa and Gazi bay, revealing that these creeks had high concentrations of pharmaceutical residues and posed medium to high ecological risks to the local ecosystems.
Article
Chemistry, Inorganic & Nuclear
Olatunde S. Oladeji, Monisola I. Ikhile, Olusesan Ojo, Carine M. D. Fotsing, Messai Mamo, Patrick G. Ndungu, Derek T. Ndinteh
Summary: Five derivatives of 3-ferrocenylphenylimine were synthesized and their physical and chemical properties were studied. The compounds showed similar UV-vis absorption spectra and exhibited specific relationships in peak potential.
INORGANICA CHIMICA ACTA
(2023)
Review
Chemistry, Analytical
Tarekegn Heliso Dolla, Thabo Matthews, Nobanathi Wendy Maxakato, Patrick Ndungu, Tiziano Montini
Summary: Ammonia production through electrocatalytic and photocatalytic N2 fixation approaches has attracted much attention due to their sustainability and use of renewable energy. However, the industrial requirements are not met due to poor catalytic activity and efficiency. Therefore, the development of rationally designed and highly efficient catalysts is essential. This review provides insights into recent progress in transition metal sulfide-based electrocatalysts and photocatalysts for nitrogen fixation to ammonia under ambient conditions, as well as discussions on future prospects in the rational design of efficient metal sulfide-based catalysts for artificial N2 fixation.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2023)
Article
Engineering, Chemical
Tao Wei, Bochen Zhao, Zihan Zhou, Hongxiang Di, Tapiwanashe Shumba, Mifen Cui, Zhe Zhou, Xihua Xu, Min Qi, Jihai Tang, Patrick G. Ndungu, Xu Qiao, Zhuxiu Zhang
Summary: A systematic study of a new oxypyrolysis process using Fe2O3@SiO2-Al2O3 catalyst for the removal of organics and ammonia in landfill leachate is reported. The results show that Fe2O3@SiO2-Al2O3 exhibits exceptional catalytic activity with high removal efficiency of COD (99.2%) and NH3-N (95.2%). The oxypyrolysis reaction is also found to be cost-effective, making it highly applicable for leachate treatment.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Matshidiso P. Ramike, Patrick G. Ndungu, Messai A. Mamo
Summary: This study synthesized four different ZnO nanostructures with unique morphologies and electronic properties, which were then incorporated with carbon nanoparticles and cellulose acetate to create nanocomposites for solid-state sensors capable of detecting various vapors. The sensors' responses were influenced by the morphology of ZnO nanostructures, the mass ratio in the composites, and the type of analyte. Ethanol showed the best response among the analytes tested due to its enhanced electron-donating ability.
Review
Multidisciplinary Sciences
Malepe Lesego, Derek T. Ndinteh, Patrick Ndungu, Messai A. Mamo
Summary: Solid-state gas sensors have been widely used to detect toxic gases and volatile organic compounds (VOCs) in confined areas. However, the primary sensing materials, semiconductor metal oxides, have drawbacks such as low sensitivity, poor performance at high humidity, and high operating temperatures. Zeolitic imidazolate frameworks (ZIFs) have attracted attention as promising materials in gas sensors due to their unique properties including size tunability, high surface area, and stability in humidity.
Article
Chemistry, Multidisciplinary
Lesego Malepe, Derek Tantoh Ndinteh, Patrick Ndungu, Messai Adenew Mamo
Summary: A novel solid-state gas sensor was assembled using carbon nanoparticles and zinc oxide@zeolitic imidazolate framework-8 nanorods. The sensor showed improved gas sensing properties in the detection of methanol vapour with a low limit of detection and insensitivity to humidity.
Article
Water Resources
Bhekumuzi P. Gumbi, Brenda Moodley, Grace Birungi, Patrick G. Ndungu
Summary: This work presents the environmental occurrence and risk assessment of pharmaceuticals, personal care products (PPCPs), and stimulants. A quantitative technique of ultrasonic-assisted solid-phase extraction (SPE) followed by GC-MS analysis was used to measure the concentrations of PPCPs and stimulant caffeine in samples collected from rivers. The results showed that these compounds pose a high ecological risk to the environment.
FRONTIERS IN WATER
(2022)
