Article
Chemistry, Physical
Qaisar Ali, Adnan Ali Khan, Muhammad Yar, Momin Khan, Rashid Ahmad, Iftikhar Ahmad
Summary: In this study, B12N12 nanocage was used as an adsorbent for the removal of ciprofloxacin from water. The results showed that B12N12 nanocage had a strong adsorption capability for ciprofloxacin, and the adsorption process was chemisorption and spontaneous. Significant charge transfer and strong interactions were observed during the adsorption process.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Hossein Khalafi, Sara Ahmadi, Zahrabatoul Mosapour Kotena
Summary: This study investigated the potential application of Al12N12 and B12N12 nanocages as an electronic sensor for detecting octyl-beta-D-xyloside surfactant in the gas phase using density functional theory calculations. The results indicate that the adsorption of octyl-beta-D-xyloside on the B12N12 nanocage at the O-3 position is the most favorable adsorption site.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Hossein Khalafi, Sara Ahmadi
Summary: This paper investigates the adsorption of MELs on aluminum nitride and boron nitride nanocages in the solution phase. The results show that ether oxygen atoms exhibit stronger adsorption on aluminum nanocages, while the hydroxyl group oxygen has stronger adsorption on boron nitride nanocage. Thermodynamic calculations demonstrate that all adsorption positions of aluminum nitride are favorable, but some positions of boron nitride are unfavorable. In terms of recovery time, boron nitride is not an ideal adsorbent due to its very short recovery time. Aluminum nitride may serve as a suitable sensor for MELs in the solution phase, while boron nitride does not significantly alter the number of conducting electrons.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Masoome Sheikhi, Yavar Ahmadi, Sadegh Kaviani, Siyamak Shahab
Summary: In this study, the adsorption of ZOL drug on B12N12 and Al12N12 nanocages was investigated using DFT and TDDFT calculations in water solvent. The UV absorption spectra were computed to study the changes during the adsorption process, revealing charge transfer and strong covalent characteristics. It was found that B12N12 fullerene can serve as a suitable drug carrier for ZOL delivery.
STRUCTURAL CHEMISTRY
(2021)
Article
Chemistry, Physical
M. R. Jalali Sarvestani, Z. Doroudi
Summary: The study found that boron nitride nanocage can be used for detecting alprazolam, with the interaction being spontaneous, irreversible, and experimentally possible. The adsorption of alprazolam is exothermic, and the interaction with B12N12 can significantly improve thermal conductivity, suitable for manufacturing new thermal sensors.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Energy & Fuels
Poonam Parkar, Ajay Chaudhari
Summary: The hydrogen storage properties of Ti-doped B12C6N6 nanocage were investigated using density functional theory, and it was found that Ti doping can enhance the hydrogen storage capacity of the nanocage. The I12 structure met the target set by the U.S. Department of Energy. The negative formation energies indicated that all the structures were thermodynamically favorable, and the calculated vibrational spectra confirmed the stability of the cages.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Inorganic & Nuclear
Adilson Luis Pereira Silva, Jaldyr de Jesus Gomes Varela Junior
Summary: This study focused on the development of B12N12-based toxic gas sensors using quantum chemical calculations. The results showed that the introduction of copper improved the gas adsorption performance of B12N12, but the interaction between CO and certain modified structures limited their application as sensors. Among the studied systems, CuB11N12 exhibited moderate adsorption and high electronic sensitivity, with a short recovery time and high selectivity, making it a promising fast response sensor material for the selective detection of CO gas.
INORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Shiquan Wu, Li Li, Qiqi Liang, Huaxu Gao, Tianyu Tang, Yanlin Tang
Summary: In this paper, the adsorption behavior of group III nitrides nanocages to sulforaphane anticancer medicine was studied using density functional theory. The results showed that the adsorption of drugs on nanocages led to changes in the structure of nanocages and drugs, indicating effective adsorption. The adsorption energy and solvation energy of the formed complexes were negative, indicating their stability. The study also revealed the charge transfer, Van Der Waals interactions, and the impact of acidic conditions on the complexes.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Multidisciplinary
Adilson Luis Pereira Silva, Jaldyr de Jesus Gomes Varela Junior
Summary: This study investigated the interactions between CO gas and B12N12 nanocage in the absence and presence of an external electric field. The results demonstrated that B12N12 has the potential to be used as a sensor for detecting CO under an external electric field.
JOURNAL OF NANOPARTICLE RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Thomas Condon-Baxendale, Nontawat Ploysongsri, Monrada Petchmark, Vithaya Ruangpornvisuti
Summary: The adsorption of small gases on CNNC was studied and the adsorption energies and thermodynamics were obtained. The CNNC showed high adsorption strength and can be used as a storage material for the studied gases and a potential sensing material for NO. Different adsorption mechanisms were observed on the surface of CNNC.
Article
Chemistry, Multidisciplinary
Natanael de Sousa Sousa, Adilson Luis Pereira Silva, Augusto Cesar Azevedo Silva, Jaldyr de Jesus Gomes Varela Jr
Summary: This study investigated the adsorption of nitrogen monoxide gas on Cu-modified B12N12 nanocage for chemical sensor applications. The results showed that Cu-modifications improved the adsorption performance, and Cu@B12N12 exhibited high selectivity and sensitivity towards NO gas.
JOURNAL OF NANOPARTICLE RESEARCH
(2023)
Article
Polymer Science
Adilson Luis Pereira Silva, Jaldyr de Jesus Gomes Varela Junior
Summary: The development of sensors for hazardous gases based on metal-modified B12N12 nanocages has attracted attention. In this study, the interactions between CNCl toxic gas and pristine and MB11N12 (M = Fe, Co, Ni, Cu, and Zn) nanocages were evaluated using density functional theory (DFT). The results showed that doping reduced the energy band gap (E-gap), with the strongest interaction observed on FeB11N12 and CoB11N12 nanocages. NiB11N12 and CuB11N12 nanocages exhibited the highest electronic sensitivity for CNCl gas adsorption, making them superior sensor materials for detecting CNCl toxic gas.
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Kelechi Chukwuemeka, Hitler Louis, Innocent Benjamin, Peter A. Nyong, Emmanuel U. Ejiofor, Ededet A. Eno, Amanda-Lee E. Manicum
Summary: This study aims to compare the efficiency of transition metal-decorated B12N12 nanocages in the adsorption of fluorouracil for anticancer drug delivery. The electronic and thermodynamic properties of six adsorbent-adsorbate systems were investigated using density functional theory computation. The results showed that Pt@F and Os@F exhibited the most favorable potential for the delivery of fluorouracil.
ACS APPLIED BIO MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Adanna D. Nwagu, Hitler Louis, Henry O. Edet, Innocent Benjamin, Vincent N. Osabor, Adedapo S. Adeyinka
Summary: Intense attention has been given to environmental sustainability due to high greenhouse gas emissions. This study focuses on the adsorption and sensing properties of nickel-doped encapsulated Mg, K, Ca on pristine C24 nanocage for CO2, NO2, and SO2 gases using density functional theory (DFT) method. Two adsorption models were designed based on the shape of the gas molecules, and various factors including adsorption energy, electronic properties, weak interactions, dipole moment, and reusability were considered. The results provide comprehensive reference for the selectivity of the adsorbents' modification towards the effective sensing of these toxic gases. The encapsulation of K, Ca, Mg, and late transition metal dopant enhances the adsorbents, leading to improved surface properties.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Inorganic & Nuclear
Behrooz Khezri, Maryam Maskanati, Nahal Ghanemnia, Masoumeh Shabani Gokeh, Sina Rezaei, Lan Chang
Summary: The interaction between pristine B24N24 nanocage and thioguanine (TG) drug was assessed using DFT to identify TG nanosensor. It was found that TG can be detected by B24N24 nanocage as a sensor, with a predicted recovery time. The BN nanocage demonstrated sensitivity as a TG drug sensor.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Biochemical Research Methods
Mehdi D. Esrafili, Roghaye Nurazar
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2015)
Article
Biochemical Research Methods
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Mohammad Solimannejad
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2015)
Article
Biochemistry & Molecular Biology
Mehdi D. Esrafili, Nafiseh Mohammadirad
JOURNAL OF MOLECULAR MODELING
(2015)
Article
Biochemistry & Molecular Biology
Mehdi D. Esrafili, Mozhgan Ghanbari, Roghaye Nurazar, Parisa Nematollahi
JOURNAL OF MOLECULAR MODELING
(2015)
Article
Biochemistry & Molecular Biology
Mehdi D. Esrafili, Fariba Mohammadian-Sabet
JOURNAL OF MOLECULAR MODELING
(2015)
Article
Chemistry, Multidisciplinary
Mehdi D. Esrafili, Nasibeh Saeidi
STRUCTURAL CHEMISTRY
(2016)
Article
Chemistry, Multidisciplinary
Mehdi D. Esrafili, Fariba Mohammadian-Sabet
STRUCTURAL CHEMISTRY
(2016)
Article
Chemistry, Multidisciplinary
Mehdi D. Esrafili, Nafiseh Mohammadirad
STRUCTURAL CHEMISTRY
(2016)
Article
Chemistry, Multidisciplinary
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Mohammad Mehdi Baneshi
STRUCTURAL CHEMISTRY
(2016)
Article
Chemistry, Physical
Mehdi D. Esrafili, Vida Mokhtar Teymurian, Roghaye Nurazar
Article
Chemistry, Multidisciplinary
Sergio Manzetti, Tian Lu, Hadi Behzadi, Mehdi D. Estrafili, Ha-Linh Thi Le, Holger Vachf
Article
Chemistry, Multidisciplinary
Farzaneh Fadaee, Mehdi Amirnasr, Krunoslav Prsa, Philip Pattison, Noore Elahi Shaik, Henrik M. Ronnow, Mehdi D. Esrafili, Arash A. Omrani, Ahmad Amiri, Kurt Schenk-Joss
Article
Chemistry, Multidisciplinary
K. Gholivand, A. Gholami, A. A. V. Ebrahimi, S. T. Abolghasemi, M. D. Esrafili, F. T. Fadaei, K. J. Schenk
Article
Chemistry, Physical
Mehdi D. Esrafili, Fariba Mohammadian-Sabet
Article
Biochemistry & Molecular Biology
Mehdi D. Esrafili, Parisasadat Mousavian