Article
Chemistry, Multidisciplinary
Yaoting Zhang, Jeremy Oestreicher, W. Jeffrey Binns, Scott Briggs, Chang Seok Kim, Laurent K. Beland
Summary: A coarse-grained mesoscale model of sodium montmorillonite was developed in this study, featuring optimized two-body potentials for particle interactions to successfully simulate its elastic properties and pore network. The simulated elastic properties obtained using this mesoscale model agree with experimental values.
Article
Chemistry, Physical
Wenjian Li, Feng Yan, Yinyu Xiang, Wei Zhang, Katja Loos, Yutao Pei
Summary: This study proposes using 2D smectite clay (SC) nanosheets to enhance the surface charge density of traditional triboelectric-negative materials. By blending SC nanosheets with polyvinylidene fluoride (PVDF) at an optimal concentration of 5 wt%, the SC-TENG shows significantly improved output performance. The instantaneous output power density of the SC-TENG is increased from 15 mW/m(2) to 1450 mW/m(2).
Article
Chemistry, Physical
Meiru Song, Wei Fu, Yichang Liu, Huiqiao Yao, Ke Zheng, Lin Liu, Jinping Xue, Peng Xu, Yayu Chen, Mingdong Huang, Jinyu Li
Summary: This study systematically investigated the molecular interactions of DOX with HSA at different pH levels, revealing significant effects of environmental pH on their binding. Insights gained from this study may contribute to the design of novel HSA-based microenvironment-responsive drug delivery systems for anticancer therapeutic applications.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Hasan Jafari-Arvari, S. Siavash Saei-Dehkordi, Sadegh Farhadian
Summary: The study found that tartrazine was frequently found in Iranian cooked rice and confectioneries. The interaction between tartrazine and transferrin was mainly achieved through hydrogen bonds and van der Waals forces. This color additive may influence the protein structure, particularly the secondary and tertiary structure of Apo-transferrin.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemical Research Methods
Alican Gulsevin, Jens Meiler
Summary: The AmphiScan protocol is a tool developed to predict the interaction of amphipathic helices with membranes, with features of fast, accurate, and highly customizable.
PLOS COMPUTATIONAL BIOLOGY
(2021)
Article
Chemistry, Physical
Fereshteh Abdi, Elham Arkan, Kamran Mansouri, Zahra Shekarbeygi, Ebrahim Barzegari
Summary: Corneal neovascularization and other angiogenic disorders are often treated with anti-VEGF therapy using Bevacizumab, which is delivered to the corneal tissue via chitosan polymer nanoparticles. This study investigated the interaction between chitosan polymer and Bevacizumab, demonstrating a spontaneous enthalpy-driven interaction mainly involving electrostatic and hydrogen bonds. The relatively weak interaction between Bevacizumab and chitosan nanoparticles allows for efficient capture and release of the drug, highlighting the importance of chitosan in the Bevacizumab delivery system.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Sameh Sobhy, Mohamed M. Elsenety, Mahmoud Basseem I. Mohamed, Yasser. M. Moustafa, Tarek M. Salama
Summary: This study investigated the impact of the surface structure of Cu2+-Y on the photodegradation of oxytetracycline (OTC), in comparison to pure NaY. The results showed that Cu2+-Y exhibited better crystallinity and higher adsorption capacity, resulting in higher efficiency and stability in the adsorption of OTC. Molecular dynamics simulations confirmed the formation of stable OTC@Cu2+-Y complexes.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Biophysics
Yuliang Sun, Zhixiong Deng, Xukai Jiang, Bing Yuan, Kai Yang
Summary: The study revealed that PMB has a preference for specific lipid species in its interaction with different membrane systems, leading to complex membrane interaction states. These findings provide insights into the action mechanism of PMB at a membrane level, laying the foundation for developing novel and safer polymyxin strategies for better clinical use.
COLLOIDS AND SURFACES B-BIOINTERFACES
(2022)
Article
Biochemistry & Molecular Biology
Anas Shamsi, Moyad Shahwan, Fahad A. Alhumaydhi, Ameen S. S. Alwashmi, Mohammad Abdullah Aljasir, Suliman A. Alsagaby, Waleed Al Abdulmonem, Md Imtaiyaz Hassan, Asimul Islam
Summary: The study found a significant binding affinity between Memantine and Tf, with a binding constant of 105 M-1. The simulation trajectory indicated that the binding of Memantine to Tf is stable, suggesting further exploration of its role in Alzheimer's disease therapy.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Engineering, Geological
M. Zhang, C. J. Spiers, S. J. T. Hangx
Summary: CO2 uptake by smectites can cause swelling and self-stressing in shallow clay-rich caprocks under CO2 storage P-T and constrained conditions. However, little data exist to constrain the magnitude of the effects of CO2-H2O-smectite interactions on the sealing properties of clay-rich caprocks and faults. Our experiments on Opalinus Claystone (OPA) cores and simulated fault gouge showed that the permeability of clayey caprock can decrease significantly when exposed to CO2-rich fluid, depending on the initial water activity in the clay material. These findings have important implications for assessing the self-sealing potential of fractured and faulted clay-rich caprocks.
ROCK MECHANICS AND ROCK ENGINEERING
(2023)
Article
Soil Science
Edgar Galicia-Andres, Daniel Tunega, Martin H. Gerzabek, Chris Oostenbrink
Summary: Glyphosate adsorption on kaolinite surface is quantified, with interactions characterized in terms of multiple hydrogen bonds. The binding mechanism of glyphosate to the aluminol surface of kaolinite is through hydrogen bonds.
EUROPEAN JOURNAL OF SOIL SCIENCE
(2021)
Article
Chemistry, Physical
Marek Szczerba, Youjun Deng, Mariola Kowalik-Hyla
Summary: Numerous experiments have confirmed that smectites can effectively adsorb aflatoxin B-1(AfB(1)), and the efficiency of this process is closely related to the chemical, physical, and mineralogical characteristics of the smectite. Molecular simulations were used in this study to analyze the effects of charge density, type of exchange cation, and charge origin on AfB(1) sorption on smectites. The results showed that water bridges form between the carbonyl groups of AfB(1) molecules and interlayer cations, and AfB(1) molecules prefer a flat orientation on smectite surfaces. The thermodynamics of AfB(1) sorption depends on the water content in the structure and is optimal for certain basal distances.
CLAYS AND CLAY MINERALS
(2023)
Article
Chemistry, Physical
Hiroshi Sakuma, Ikuo Katayama, Kenji Kawai, Kenji Tamura
Summary: The presence of smectite affects the updip seismogenic boundary of a subducting plate. Smectite near the boundary can dehydrate and be highly preferentially oriented in the transition zone. Experimental results show that highly preferentially oriented montmorillonite has a lower friction coefficient under dry conditions.
APPLIED CLAY SCIENCE
(2023)
Article
Chemistry, Applied
Pedro Maximiano, Luisa Duraes, Pedro Simoes
Summary: All-atom molecular dynamics simulations of two types of ORMOSIL-based composite systems revealed that an increase in PDMS concentration leads to the formation of smaller aggregates of silica primary particles in one system, while silica hydroxyl and amine groups form abundant H-bonds with carboxyl or terminal amine groups in the polyimides/polyamic acids of the other system. In the latter composite systems, van der Waals forces play a more significant role in the adhesion between silica particles and the polymer.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Food Science & Technology
Min Wu, Ming Liu, Feiyang Wang, Jianhang Cai, Qingying Luo, Shanshan Li, Junxiang Zhu, Zizhong Tang, Zhengfeng Fang, Caixia Wang, Hong Chen
Summary: The present study investigated the inhibition mechanism of polyphenols from Phyllanthus emblica Linn. fruit (PEF) on acetylcholinesterase (AChE). The most active components in PEF, including myricetin, quercetin, fisetin, and gallic acid, showed strong inhibition ability on AChE. Kinetic studies revealed different inhibition modes for different polyphenols. The active PEF polyphenols inhibited AChE by quenching its intrinsic fluorescence and inducing changes in its secondary structure.
FOOD RESEARCH INTERNATIONAL
(2022)
Article
Chemistry, Multidisciplinary
Spencer R. Moller, Yuriy Sakhno, Ludmilla Aristilde, Ruth E. Blake, Deb P. Jaisi
Summary: This study quantified the oxygen isotope exchange kinetics between Pi isotopologues and water using Raman spectroscopy and 31P nuclear magnetic resonance (NMR) during the PPase-catalyzed 18O-16O isotope exchange reaction. The results showed that both Raman spectroscopy and NMR methods are equally applicable for monitoring the oxygen exchange kinetics between Pi isotopologue and water. However, the reliability of these methods is lower below 1% abundance and requires high concentrations of phosphorus (P).
ACS EARTH AND SPACE CHEMISTRY
(2022)
Article
Engineering, Environmental
Bahareh Hassanpour, Neal Blair, Ludmilla Aristilde
Summary: The molecular composition of dissolved organic matter (DOM) in water exhibits variability that cannot be fully captured by stoichiometric ratio-based classification. This study employed metabolomics analysis to uncover patterns in the DOM composition and identified key molecular subgroups that play important roles in carbon transport and cycling dynamics.
Article
Chemistry, Physical
Bruno Lanson, Pierre Mignon, Melusine Velde, Andreas Bauer, Martine Lanson, Nathaniel Findling, Carlos Perez del Valle
Summary: The study compared density functional theory (DFT) and molecular dynamics (MD) simulations with experimental X-ray diffraction data for a series of synthetic saponites with different layer charges. The computational methods accurately predicted the arrangement of alkylammonium cations in smectite interlayers, challenging the ability of the method to describe layer charge distributions in expandable phyllosilicates.
APPLIED CLAY SCIENCE
(2022)
Article
Geosciences, Multidisciplinary
Hanlie Hong, Kaipeng Ji, Hetang Hei, Chaowen Wang, Chen Liu, Lulu Zhao, Bruno Lanson, Chenlei Zhao, Qian Fang, Thomas J. Algeo
Summary: The study investigates the evolution of clay minerals in soil derived from picrite basalt in Dali, South China, and reveals that smectite and mixed-layer clays are present throughout the weathered soil profile. The concentration of smectite decreases from saprolite to topsoil, while mixed-layer kaolinite/smectite (K/S) and illite/smectite (I/S) clays increase. The clay minerals in the saprolite consist of both dioctahedral and trioctahedral species, while those in the upper profile display a uniform dioctahedral structure. The study also finds that kaolinization of smectite occurs earlier than smectite illitization during the weathering process. Desilication and K-fixation of smectite take place simultaneously, resulting in the continuous formation of illitic and kaolinitic phases in the soil.
Review
Materials Science, Multidisciplinary
Laurent Charlet, Christophe Tournassat, Jean-Marc Greneche, Paul Wersin, Antoine Gehin, Jebril Hadi
Summary: Rates and mechanisms of important reactions in the cycling of electrons via the geochemical transformations of iron have been identified using Mossbauer spectrometry. The cycling of iron through various reservoirs depends on high surface-area-to-volume ratios of Fe-bearing solids. Fe-bearing solids surfaces can interact chemically with reductants and oxidants, facilitating electron transfer as well as dissolution and precipitation.
JOURNAL OF MATERIALS RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Rebecca A. Wilkes, Jacob Waldbauer, Austin Caroll, Manuel Nieto-Dominguez, Darren J. Parker, Lichun Zhang, Adam M. Guss, Ludmilla Aristilde
Summary: Microbial platforms are crucial for a sustainable energy future and can process aromatic carbons from lignin and plastic feedstocks. Comamonas species are promising bacterial candidates due to their ability to use natural and xenobiotic aromatic compounds, and they often have genetic constraints that prevent competition with sugars. However, the metabolic reactions of these species and their regulatory mechanisms are not well understood.
NATURE CHEMICAL BIOLOGY
(2023)
Article
Chemistry, Physical
William Carlin, Benjamin Malvoisin, Bruno Lanson, Fabrice Brunet, Nathaniel Findling, Martine Lanson, Tiphaine Fargetton, Laurent Jeannin, Olivier Lhote
Summary: Synthetic ferroan brucite similar to the mineral found in serpentinized peridotites was successfully synthesized and its conversion into ferrian brucite was observed in experiments conducted under different conditions. The results indicate that the transformation from ferroan brucite to ferrian brucite is unexpectedly fast. The study also provides insights into the deprotonation mechanism responsible for the oxidation of FeII to FeIII.
APPLIED CLAY SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Ricardo Alexandre Alves Couto, Rodrigo Bernardi Miguel, Eduardo Guimaraes Vieira, Jocelyne Brendle, Lionel Limousy, Vera Regina Leopoldo Constantino, Ana Maria Da Costa Ferreira
Summary: A study was conducted on the immobilization of oxindolimine-copper(II) or zinc(II) complexes [ML] in synthetic beidellite clay to develop a suitable inorganic carrier for modified-release of metallopharmaceuticals. The metal complexes studied showed potential as antitumor agents that target DNA, mitochondria, and certain proteins. Synthetic beidellite demonstrated promising results as a carrier for the antitumor metal complexes.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Sudipta Chakraborty, Dipanjan Banerjee, Andreas C. Scheinost, Jean-Marc Greneche, Fabienne Favre, Antoine Gehin, Laurent Charlet
Summary: The reactivity of Fe(II) sorbed on different types of clay towards U(VI) reduction was investigated. U(VI) reduction only occurred on Fe-free synthetic montmorillonite (MONT), and a hydrated uranyl silicate (soddyite)-like phase was formed. The lack of reactivity on Fe-poor natural montmorillonite (Fe-MONT) and Fe-rich natural nontronite (NAu-2) is likely due to inter-valence charge transfer (IVCT) between surface Fe(II) and structural Fe(III). This study highlights the dependence of clay sorbed Fe2+ reactivity on the nature of clay and the oxidation state of sorbed Fe.
JOURNAL OF MATERIALS RESEARCH
(2023)
Article
Geochemistry & Geophysics
Zhongkuan Wu, Tingting Zhang, Bruno Lanson, Hui Yin, Dong Cheng, Peng Liu, Feng He
Summary: Goethite and pyrite are common iron minerals that serve as major reservoirs for Nickel, a bio-essential element, in oxic or anoxic environments. The transformation between goethite and pyrite is frequent in sulfate-rich environments due to the alternation of oxic and anoxic conditions. Although this mineral transformation has been extensively studied, the influence of Ni on the transformation and its fate remain poorly understood.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2023)
Article
Environmental Sciences
Evgenia-Maria Papaslioti, Philippe Le Bouteiller, Hugo Carreira, Jean -Marc Greneche, Alejandro Fernandez-Martinez, Laurent Charlet
Summary: Magnetite can effectively remove contaminants from wastewater, especially arsenic, antimony, and uranium present in the acidic phospho-gypsum leachates derived from the phosphate fertilizer industry. However, the presence of phosphate limits the removal of antimony and arsenic by magnetite. Therefore, a three-step design involving oxidation, precipitation, and reaction with magnetite can achieve high contaminant uptake in field applications.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2023)
Article
Engineering, Environmental
Chaoyun Ying, Chang Liu, Feng Zhang, Lirong Zheng, Xiaoming Wang, Hui Yin, Wenfeng Tan, Xionghan Feng, Bruno Lanson
Summary: Manganese (Mn) oxides are widely used to oxidize As(III) in water to less toxic As(V). However, the presence of other cations, especially redox-sensitive ones like Fe2+, may hinder As(III) oxidation. This study investigates the influence of Mn(III) chelating agents on As(III) oxidation in complex systems. The chelating agent sodium pyrophosphate (PP) enhances As(III) oxidation by preventing passivation of Mn oxide surfaces and promoting the formation of reactive oxygen species. Addition of Mn(III) chelating agents appears to be an efficient way to enhance the oxidizing activity of birnessite for arsenic detoxification.
Article
Chemistry, Physical
Dylan Chaillot, Vincent Folliard, Jocelyne Miehe-Brendle, Aline Auroux, Liva Dzene, Simona Bennici
Summary: The increasing awareness of global warming and the need to reduce greenhouse gas emissions have prompted the search for alternative applications using easy-to-use materials to control and decrease global CO2 emissions. Layered Double Hydroxides (LDHs) and LDH-derived materials have shown potential as cost-effective and highly effective CO2 adsorbents due to their easy synthesis, high sorption capacity, and surface basicity. This study focuses on the synthesis and characterization of hydrotalcites using a mild-conditions coprecipitation process, and the production of derived mixed oxides for CO2 adsorption. Results show a linear correlation between the surface basicity of the derived mixed oxides (measured by adsorption calorimetry) and the CO2 sorption capacity.
Article
Chemistry, Inorganic & Nuclear
Liva Dzene, Anne-Sophie Schuller, Frederyck Tidas, Severinne Rigolet, Jocelyne Brendle, Christelle Delaite
Summary: Composite materials exhibit improved properties compared to pristine materials, especially when the filler is homogeneously dispersed in the matrix. This study suggests an innovative approach of forming a talc-like structure directly in a polymer matrix using a silanized polymer as the silicon source. Poly(ethylene glycol) methyl ether of different average molar masses (M-n = 350, 500, 750, 1900 g mol(-1)) were functionalized with (3-isocyanatopropyl)triethoxysilane and added to ethanolic solutions of magnesium nitrate. H-1-Si-29 CPMAS solid state NMR experiments revealed partial condensation of silane compounds, and FTIR analysis confirmed the presence of Si-O and Mg-O bonds, but further evidence is needed to prove the formation of the Si-O-Mg bond and the talc-like structure.
DALTON TRANSACTIONS
(2023)
Review
Soil Science
Marion Bruneau, Jocelyne Brendle, Sylvain Pluchon, Mustapha Arkoun
Summary: Redox potential is an important soil property that affects plant growth, nutrition, and development, but it is not widely considered by agronomists. Cultivated soils tend to oxidize over time, resulting in non-optimal soil redox potential for plant development. This literature review identifies iron-rich clay minerals as potential materials that can regulate soil redox potential, and highlights the significant impact of soil redox potential on plant growth and development, as well as microbial activity, nutrient availability, pollutant solubility and toxicity, and organic matter degradation.
