Article
Chemistry, Physical
Sujin Kim, Dongryul Lee, Kyungmin Ahn, Jihyun Kim, Jungbae Kim
Summary: Remote SF6 plasma treatment is used to graft hydrophobic fluorine on the surface of CNTs, allowing for the adsorption of enzyme molecules. The loading of GOx on F-CNTs is correlated with plasma treatment time, with shorter treatment times leading to lower Rct values and increased sensitivity. Extending the treatment time results in increased resistance and sensitivity due to the dominance of covalently-attached fluorine.
APPLIED SURFACE SCIENCE
(2023)
Review
Green & Sustainable Science & Technology
Emanuele D. V. Duarte, Mariana G. Oliveira, Marcela P. Spaolonzi, Heloisa P. S. Costa, Thiago L. da Silva, Meuris G. C. da Silva, Melissa G. A. Vieira
Summary: The removal of emerging contaminants from aqueous media is an important research topic, and carbon nanotubes are considered excellent nano-adsorbents for drug removal. Green synthesis and functionalization of carbon nanotubes can reduce the cost of the process. Both conventional and green carbon nanotubes have shown effective removal of pharmaceutical compounds through exothermic and physisorption processes.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Engineering, Environmental
Gamze Ersan
Summary: The study evaluated the adsorption of polar and nonpolar organic compounds by carbon nanotubes and developed predictive adsorption models using the LSER technique. Results showed variability in R-2 values for all compounds at the 200 g/mol molecular weight cutoff. The V and B terms were found to be significant descriptors in the LSER equations for adsorption of OCs.
WATER SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Physical
Svetlana Shekhovtsova, Evgenii Korolev
Summary: The study shows that the addition of certain surfactants can enhance the dispersion and stability of carbon nanotubes, thereby improving the tensile strength of concrete.
Article
Chemistry, Multidisciplinary
Fahimeh Vafaee, Samira Mandizadeh, Omid Amiri, Mansour Jahangiri, Masoud Salavati-Niasari
Summary: This study investigated the kinetics, equilibrium, and optimal conditions for sulfur removal using AFe(2)O(4)-silica nanocomposites, with NiFe2O4-SiO2 showing the best performance. Statistical analysis revealed an adsorbent dosage of 7.82 g per 50 ml model fuel and a contact time of 32 min to be optimal, resulting in a sulfur removal efficiency increasing from 63 to 94% with increasing NiFe2O4-SiO2 dosage.
Article
Materials Science, Multidisciplinary
Bin Li, Changwen Mi
Summary: This study investigates the adsorption behavior of volatile organic compounds (VOCs) on hydroxyl-functionalized carbon nanotubes (CNTs) using molecular dynamics simulations. The results show that the adsorption affinities of the VOCs are influenced by the degree of surface modification, with the hydroxyl groups reducing the originally hydrophobic area of the CNTs surface. The presence of water molecules also competes for bonding with the VOCs. This study provides important insights into the interaction mechanism between VOCs and hydroxyl-functionalized CNTs in aqueous solutions.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Zahra Niavarani, Daniel Breite, Berfu Ulutas, Andrea Prager, Omer Kantoglu, Bernd Abel, Roger Glaser, Agnes Schulze
Summary: In this study, adsorber composite membranes were created for the efficient removal of endocrine disrupting chemicals (EDCs) from water. The synthesized membranes demonstrated excellent adsorption capacities for a variety of EDCs, including testosterone, androst-4-ene-3,17-dione, 17 beta-estradiol, equilin, and bisphenol-A. These composite membranes also showed great potential for regeneration and maintained their adsorption capacity over multiple cycles.
Article
Chemistry, Multidisciplinary
Fang Wang, Qiurong Zhang, Wei Sha, Xin Wang, Manhong Miao, Zhong-Liang Wang, Yao Li
Summary: Carbon nanotubes (CNTs) have shown promise as adsorbent materials for removing endocrine-disrupting compounds (EDCs), but their adsorption affinities can be affected by aquatic chemistry parameters such as algal extracellular organic matter (EOM). This study examined the effects of EOM on the adsorption of bisphenol A (BPA) and ethinyl estradiol (EE2) on different functionalized multiwalled carbon nanotubes (MWCNTs), finding that EOM could inhibit the adsorption of these EDCs due to reduced available sorption sites and decreased hydrophobicity of the MWCNTs. The steric structure of EDCs and the surface properties of MWCNTs and EOM were factors in the inhibition effects on adsorption behavior.
JOURNAL OF NANOPARTICLE RESEARCH
(2021)
Article
Chemistry, Physical
Stepan Yu Kupreenko, Natalia E. Strokova, Ekaterina A. Il'gova, Anton S. Ivanov, Ekaterina A. Arkhipova, Serguei Savilov
Summary: This study investigates the influence of nitrogen doping on the adsorption of organic solvent vapours by carbon nanotubes and few-layer graphene nanoflakes. Results show that nitrogen doping significantly increases the heat of acetic acid vapour adsorption.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Nicolas Arroyo, Guillaume Herlem, Fabien Picaud
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2020)
Article
Chemistry, Multidisciplinary
Guillaume Herlem, Taleb Alhedabi, Fabien Picaud
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Article
Chemistry, Multidisciplinary
Hicham Bourouina, Reda Yahiaoui, Rachid Kerid, Kamal Ghoumid, Isabelle Lajoie, Fabien Picaud, Guillaume Herlem
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2020)
Article
Biochemistry & Molecular Biology
E. Duverger, F. Picaud
JOURNAL OF MOLECULAR MODELING
(2020)
Article
Chemistry, Multidisciplinary
Fabien Picaud, Eric Duverger, Louise Stauffer, Philippe Sonnet
STRUCTURAL CHEMISTRY
(2020)
Article
Biochemical Research Methods
Eric Duverger, Guillaume Herlem, Fabien Picaud
Summary: Since 2020, the world has been dealing with the first global pandemic of the 21st century, highlighting the urgent need for effective treatment solutions. A dual therapy has shown effectiveness in emergency situations but sparked debates. The use of nanovectorization to address concentration issues and reduce the quantity of drugs needed for treatment is proposed.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Chemistry, Multidisciplinary
Tianji Ma, Nicolas Arroyo, Jean Marc Janot, Fabien Picaud, Sebastien Balme
Summary: The modification of the inner nanopore wall by polymers, particularly polyethylene glycol (PEG), is important for changing the specific properties of nanosystems. Research has shown that the presence of PEG inside a nanopore can affect its properties, especially with regards to the cation type in the electrolyte.
Article
Chemistry, Multidisciplinary
Alia Mejri, Guillaume Herlem, Fabien Picaud
Summary: Using a combination of density functional theory and molecular dynamics simulations on different systems, a study showed that carbon atoms have high affinity to hydrogen ions in all situations, while the affinity for hydroxyl ions is less. In the presence of an aqueous medium, the functionalization of the carbon surface is activated by protonation.
Article
Chemistry, Physical
Nicolas Arroyo, Sebastien Balme, Fabien Picaud
Summary: The study investigated the conformation of PEG inside hydrophobic and hydrophilic nanopores through molecular dynamic simulation, showing that the nanopore inner surface affects the organization of PEG and the speed of salt constituents. The pair interaction between PEG and its environment demonstrates a greater affinity for K+ cations compared to Li+ cations.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Guillaume Herlem, Fabien Picaud
Summary: Various mechanisms for the electropolymerization of pyrrole have been proposed over the past 40 years, but none have been universally accepted. This study utilized first-principles molecular dynamics calculations to simulate and explain the initial steps governing the electropolymerization of pyrrole at a charged interface. The research demonstrated that under certain conditions, adjacent pyrrole molecules in water can react together and undergo electropolymerization at the interface with a biased platinum electrode. Effective screening medium methods were applied to different configurations to best screen the phase space, while working on a Pt(100) electrode surface in an aqueous electrolyte to mimic experimental conditions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Manoel Manghi, John Palmeri, Francois Henn, Adrien Noury, Fabien Picaud, Guillaume Herlem, Vincent Jourdain
Summary: The field of ion transport through carbon nanotubes is characterized by varying reported values and uncertainties regarding channel and access resistances. By comparing experimental data with nanofluidic models, it is possible to determine the conditions under which different resistances predominate in CNTs. Most experimental conductance values can be explained by considering variations in slip length and surface charge density, but a few exceptionally high values cannot be accounted for even with extreme parameter values. Improving existing models and enhancing the statistical reliability of experimental data are important for the advancement of research in this field.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Alia Mejri, Outaf Fliss, Khaled Essalah, Mohamed Ali Boughdiri, Fabien Picaud, Bahoueddine Tangour, Abdelhamid Sayari
Summary: The oxidative addition of aliphatic amine on monocyclic 2-R-1,3,2-dioxaphospholane leading to phosphoranes was studied using theoretical and experimental methods. The reaction pathway and mechanism were delineated, and multiple phosphorane isomers were identified.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Medicinal
Eduardo R. Almeida, Priscila V. Z. Capriles Goliatt, Helio F. Dos Santos, Fabien Picaud
Summary: Breast cancer is a common and deadly cancer. This study focuses on the molecular dynamics of platinum drugs passing through breast cancer cells, providing insights for the design and evaluation of new drugs.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Medicine, Research & Experimental
Eduardo R. Almeida, Priscila V. Z. Capriles Goliatt, Heilio F. Dos Santos, Fabien Picaud
Summary: This study reveals that encapsulating cisplatin into carbon nanohorns (CNH) is a promising nanoformulation for targeted drug delivery to tumor sites. Biased molecular dynamics simulations show a four-stage mechanism of transmembrane transport, with the insertion stage potentially enhancing the retention of cisplatin in tumor sites.
MOLECULAR PHARMACEUTICS
(2023)
Article
Chemistry, Physical
Jeremy Bentin, Sebastien Balme, Fabien Picaud