Article
Chemistry, Multidisciplinary
Hyeokjun Park, Hayoung Park, Kyung Song, Seok Hyun Song, Sungsu Kang, Kun-Hee Ko, Donggun Eum, Yonggoon Jeon, Jihoon Kim, Won Mo Seong, Hyungsub Kim, Jungwon Park, Kisuk Kang
Summary: Nickel-rich layered oxides are important cathode materials for lithium-ion batteries. The synthesis process is influenced by the kinetic competition between thermal decomposition and lithiation, which leads to the formation of spatially heterogeneous intermediates. Thermal decomposition results in defective structures, while promoting lithiation can mitigate their generation and suppress chemo-mechanical failures.
Article
Thermodynamics
Honglei Zhan, Qi Yang, Fankai Qin, Zhaohui Meng, Ru Chen, Xinyang Miao, Wenzheng Yue, Kun Zhao
Summary: This study proposes a new method combining physical preparation and characterization techniques to explore the anisotropy and 3D distribution of kerogen at the atomic scale, aiming to improve the understanding of the precise utilization of oil shale.
Article
Chemistry, Physical
Jie Meng, Zhenyun Lan, Ivano E. Castelli, Kaibo Zheng
Summary: In this study, surface reconstruction in WO3 was observed using Cs-STEM, leading to the formation of pentagonal column structures. The experimental results support that high concentrations of oxygen vacancy in the step or high-index facet areas contribute to this reconstruction.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Ashley R. R. Bielinski, Ethan P. P. Kamphaus, Lei Cheng, Alex B. F. Martinson
Summary: In this study, in situ pyroelectric calorimetry and spectroscopic ellipsometry were used to investigate the surface reactions in atomic layer deposition of zirconium oxide. The results revealed that the reaction heat is dependent on factors such as growth rate, equilibrium surface hydroxylation, and extent of the reaction.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Energy & Fuels
Zhongxun Tian, Bin Chen, Xihe Qiu, Weijun Liu, Yun Guo
Summary: This study investigated the impact of electric field on kerogen, the main component of oil shale, using density functional theory. The results showed that electric field has different effects on certain elementary reactions, and the change in reaction energy barrier is primarily attributed to the electrostatic interaction influenced by the electric field. Additionally, the reactivity of kerogen can be enhanced by electric field.
Article
Energy & Fuels
Xiaoye Wang, Xiangxin Han, Yulong You, Xiumin Jiang
Summary: Solid-state nuclear magnetic resonance (SSNMR) techniques were used to characterize Dachengzi oil shale kerogen, revealing that protonated aromatic signals account for 24% of total aromatic signals and oxygen atoms play a crucial role in connectivities between different groups. Additionally, the presence of long methylene chain structures was indicated in the study.
Article
Nanoscience & Nanotechnology
Fumio Asai, Takahiro Seki, Taiki Hoshino, Xiaobin Liang, Ken Nakajima, Yukikazu Takeoka
Summary: Inspired by the structure of cornea, a transparent and tough silica composite elastomer was developed in this study with a simple composition. The addition of silica particles significantly improved the fracture energy of the composite elastomer. The interface layer formed near the silica particles played a crucial role in enhancing the performance of the composite elastomer, with the maximum fracture energy achieved at a particle surface distance of approximately 30 nm.
ACS APPLIED NANO MATERIALS
(2021)
Article
Chemistry, Physical
Neung-Kyung Yu, Jeong-Min Lee, Woo-Hee Kim, Bonggeun Shong
Summary: Ruthenium (Ru) has potential applications in microelectronics, but its susceptibility to oxidative etching poses challenges. This study investigated the mechanisms and conditions for Ru oxidative etching using density functional theory calculations. The findings suggest that etching reactions are more favored on a Ru surface than on RuO2. Experimental results support the computational predictions, providing insights for the development of effective Ru oxidative atomic layer etching techniques.
APPLIED SURFACE SCIENCE
(2023)
Article
Engineering, Mechanical
Peng Lyu, Min Lai, Ze Liu, Fengzhou Fang
Summary: This study presents a new method of in-process plasma-assisted etching (PaE) integrated with low-pressure polishing to achieve high-efficiency and subsurface damage-free finishing of lutetium oxide. The necessity of integrated low-pressure polishing is demonstrated through quantum chemistry simulation, and a modified Deal-Grove model is established to predict the modification behavior. The new method is based on the OH* irradiation of lutetium oxide and the conversion of lutetium oxide into hydroxide, resulting in rapid planarization by short low-pressure polishing. The in-process PaE successfully removes the subsurface damage caused by low-pressure polishing. Aberration-corrected transmission electron microscopy confirms the removal of mechanically induced damage. This environmentally friendly technique shows great potential for SSD-free finishing.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2023)
Article
Chemistry, Physical
Dan Cheng, Shevanuja Theivendran, Jie Tang, Larry Cai, Jun Zhang, Hao Song, Chengzhong Yu
Summary: This study demonstrates that a higher content of hydrogen bonding between phosphonate modified silica nanoparticles and PEI molecules can slow down the dissolution of PEI from freeze-dried solid composites into aqueous solution. By utilizing phosphonated silica nanoparticles, the retention ability of PEI is effectively improved, leading to enhanced transfection efficiency through high DNA binding affinity extracellularly, effective lysosome escape, and high nuclear entry intracellularly.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Francesco Ricci, Marc T. Cuairan, Andreas W. Schell, Erik Hebestreit, Raul A. Rica, Nadine Meyer, Romain Quidant
Summary: A single levitated nanoparticle is used as a nanoreactor to study surface chemistry at the nanoscale. The optical levitation technique provides precise control over the nanoparticle's dynamics, charge, and surface chemistry. By studying a single nanoparticle, the researchers were able to observe how the presence of silanol groups on its surface affects water adsorption and desorption from the surrounding gas. They demonstrated the potential of this versatile platform by studying the Zhuravlev model in silica particles, and observed an abrupt and irreversible change in scattering cross section, mass, and mechanical eigenfrequency during the dehydroxylation process.
Article
Polymer Science
Liliana Porojan, Roxana Diana Vasiliu, Mihaela Ionela Birdeanu, Sorin Daniel Porojan
Summary: The study aimed to investigate the effect of different surface treatments on the surface morphology of different resin composite materials. The results showed that sandblasting, tribochemical treatment, and etching could increase surface roughness, while polishing and glazing could make the surface smoother. Surface roughness values were within clinically acceptable limits for all tested methods.
Article
Green & Sustainable Science & Technology
Ben Newman, Egan H. Doeven, Paul S. Francis, Filip Stojcevski, David J. Hayne, Justin M. Chalker, Luke C. Henderson
Summary: This paper explores the use of reclaimed milled carbon fibers for pollutant removal and redeployment in a composite material. The results show that the fibers can effectively remove perfluorinated and polyfluorinated alkyl substance pollutants from water. Surface modification of the fibers to mimic pollutant saturation did not significantly affect their properties, even after aging under aggressive conditions.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2023)
Article
Physics, Multidisciplinary
Marc R. Bourgeois, Elliot K. Beutler, Siamak Khorasani, Nicole Panek, David J. Masiello
Summary: Exciton polaritons are important light-matter excitations with potential applications. By using lattice electron energy gain spectroscopy, the characteristics of EPs in nanoscale structured cavities can be measured.
PHYSICAL REVIEW LETTERS
(2022)
Article
Biochemistry & Molecular Biology
Leszek Kadzinski, Robert Lyzen, Katarzyna Bury, Bogdan Banecki
Summary: The studies demonstrate that by optimizing the sol-gel process parameters and adding polydimethylsiloxane, the activity and thermal stability of beta-galactosidase can be enhanced, which is of great significance for industrial applications such as lactose elimination.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Maria Lbadaoui-Darvas, Giovanni Garberoglio, Katerina S. Karadima, M. Natalia D. S. Cordeiro, Athanasios Nenes, Satoshi Takahama
Summary: This comprehensive review explores methods and applications of molecular simulations of interfacial systems, providing detailed insights into techniques and challenges in solid and fluid surfaces. The review also summarizes methods for estimating macroscopic properties of interfaces and extracting information about fluctuating liquid surfaces, demonstrating their application in atmospheric science, material science, and biophysics. The main goals are to guide practical questions in software, force fields, and select appropriate analysis methods, while highlighting the potential for molecular simulations to advance our understanding in applied science.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Medicinal
Michael Gonzalez-Durruthy, Riccardo Concu, Laura F. Osmari Vendrame, Mirkos Ortiz Martins, Ivana Zanella, Juan Manuel Ruso, Maria Natalia Dias Soeiro Cordeiro
Summary: This study combined molecular docking approaches and DFT ab initio simulations to investigate the key interactions of cyclodextrins (CDs) with potential pharmacological relevance and the multidrug resistance P-gp protein. The findings provide valuable insights into the CD docking mechanism and the role of P-gp in drug delivery.
CURRENT TOPICS IN MEDICINAL CHEMISTRY
(2023)
Article
Polymer Science
Philipp Siedlaczek, Gerhard Sinn, Philipp Peter, Julius Jandl, Gyoergy Hantal, Karin Wriessnig, Roman Wan-Wendner, Helga C. Lichtenegger
Summary: This study investigated hygrothermal aging in two particle-filled epoxy-based composites. The composites had comparable filler loadings but differed in filler type (portland cement; quartz). The influence of 10 different climates with varying humidities and temperatures on mechanical properties was examined periodically using tensile tests. The changes in structure and composition were analyzed through microscopy, EDX, TGA, and XRD. It was found that physical aging and the growth of crystals within cement fillers contributed to stiffening effects, while water uptake led to an increase in modulus due to the formation of hydration products. The degradation of Young's modulus was not affected by filler type, but the degradation of tensile strength was substantially influenced.
POLYMER DEGRADATION AND STABILITY
(2023)
Article
Biology
Soumya Mitra, Amit Kumar Halder, Nilanjan Ghosh, Subhash C. Mandal, M. Natalia D. S. Cordeiro
Summary: Non-alcoholic fatty liver disease (NAFLD) is a major health hazard globally, and there are limited treatment options available. This study used cheminformatics and molecular modeling techniques to investigate the structural requirements of 3-benzamidobenzoic acid derivatives for their potency towards Farnesoid X receptor (FXR), providing important guidelines for designing novel FXR partial agonists for the management of NAFLD.
COMPUTERS IN BIOLOGY AND MEDICINE
(2023)
Review
Pharmacology & Pharmacy
Amit Kumar Halder, Soumya Mitra, Maria Natalia D. S. Cordeiro
Summary: This article reviews the recent developments in the design of multi-target drugs for the treatment of major depressive disorders. Case studies focusing on design strategies and challenges are discussed. The authors suggest exploring potential biological targets and utilizing computational modeling techniques for further research.
EXPERT OPINION ON DRUG DISCOVERY
(2023)
Article
Biochemistry & Molecular Biology
Catia A. Bonito, Ricardo J. Ferreira, Maria-Jose U. Ferreira, Jean-Pierre Gillet, M. Natalia D. S. Cordeiro, Daniel J. V. A. dos Santos
Summary: In this study, the impact of four P-gp mutations on drug-binding and efflux-related signal-transmission mechanism was evaluated. The repacking of the transmembrane helices induced by mutations and ligands indicates P-gp's sensitivity to perturbations in the transmembrane region. Changes in drug-binding were observed as a consequence of transmembrane helices repacking, but were not always correlated with alterations in ligand binding mode and affinity. The changes in drug efflux are mostly related to changes in drug specificity rather than effects on signal-transmission mechanism.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Louisa McFegan, Akos Juhaisz, Peter Marton, Zoltan Horvolgyi, Angela Jedlovszky-Hajdu, Gyorgy Hantal, Pail Jedlovszky
Summary: The surface affinity of tetramethylammonium iodide in aqueous solutions was investigated using surface tension measurements and molecular dynamics computer simulations. The experimental results showed that TMAI is a weakly capillary active salt. Molecular dynamics simulations revealed that iodide has a greater surface affinity than tetramethyl-ammonium (TMA(+)).
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Catia A. Bonito, Ricardo J. Ferreira, Maria-Jose. U. Ferreira, Fernando Duraes, Emilia Sousa, Jean-Pierre Gillet, M. Natalia D. S. Cordeiro, Daniel J. V. A. dos Santos
Summary: A medicinal chemistry study combined in silico and in vitro methodologies to identify and characterize putative allosteric drug-binding sites (aDBSs) at the interface of the transmembrane-and nucleotide-binding domains (TMD-NBD) of P-glycoprotein. Two aDBSs were identified using in silico fragment-based molecular dynamics and were characterized in terms of size, polarity, and lining residues. Several compounds from a small library of thioxanthone and flavanone derivatives were found to decrease verapamil-stimulated ATPase activity, indicating allosteric efflux modulation in P-glycoprotein. Molecular docking and dynamics simulations provided insights into the binding mode of flavanone derivatives as allosteric inhibitors.
Article
Materials Science, Paper & Wood
Yuliang Zou, Benjamin Maillet, Laurent Brochard, Philippe Coussot
Summary: A significant amount of water can be absorbed by cellulose-based materials, with the water being confined at a nanoscale in the amorphous regions of the cellulose structure. Through measurements using Nuclear Magnetic Resonance relaxometry and Magnetic Resonance Imaging, it has been observed that the bound water is transported along the fibers and throughout the network of fibers. The transport diffusion coefficient of bound water along a cellulose fiber axis is analyzed in relation to fiber density and orientation.
Article
Construction & Building Technology
Xinping Zhu, Laurent Brochard, Matthieu Vandamme, Zhengwu Jiang
Summary: This paper investigates the scaling behavior of the nanoscopic elastic and tensile failure properties of calcium-silicatehydrate (C-S-H) using molecular dynamics simulations. It proposes a revised molecular construction route to generate C-S-H atomic configurations with varying compositions and explores how the tensile behavior evolves with temperature, system size, and strain rate. The results show that the properties of C-S-H can be scaled using Zhurkov-like scaling laws, enabling the extrapolation of molecular simulation results to larger length and/or time scales.
CEMENT AND CONCRETE RESEARCH
(2023)
Article
Chemistry, Physical
Xinping Zhu, Matthieu Vandamme, Zhengwu Jiang, Laurent Brochard
Summary: This study investigates the effect of confinement on the kinetics of ice growth and the thermodynamic equilibrium of ice-liquid coexistence using molecular dynamics simulations. The results show that confinement shifts the maximum growth rate of ice to a higher temperature and slows down ice growth due to both confinement and surface impurities. Additionally, a formulation of Thomson's equation adapted to molecular simulation accurately predicts the melting line of both bulk and confined ice. The study also reveals that confinement significantly lowers the melting temperature of ice and leads to the formation of a premelted water film between the solid wall and ice.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Engineering, Mechanical
Laurent Brochard
Summary: This study derives fluctuation formulas for all the moduli involved in thermoporoelasticity and applies them in molecular simulations to characterize the thermoporoelastic behavior of amorphous cellulose. Some peculiarities of cellulose behavior under moisture are discussed.
JOURNAL OF ENGINEERING MECHANICS
(2023)
Article
Chemistry, Physical
Gyorgy Hantal, Martin Klima, Louisa McFegan, Jiri Kolafa, Pal Jedlovszky
Summary: The role of charge sign in determining the surface affinity of simple ions in aqueous solutions was investigated using computer simulation methods. Small ions, such as Na+ and I(-), showed that the anion is hydrated more strongly than the cation due to the close approach of water H atoms. However, for large ions, the surface affinity of the anion is larger than that of its positively charged counterpart, even when the surface potential favors cation adsorption.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Zsofia B. Rozsa, Gyorgy Hantal, Milan Szori, Balazs Fabian, Pal Jedlovszky
Summary: Through molecular dynamics simulations, the preference of anesthetics in the lipid membrane and their effects on the system were investigated. It was found that anesthetics tend to stay in the middle of the lipid molecules and near the boundary of the hydrocarbon domain, while non-anesthetics prefer a more outer position. This difference leads to an increase in gaps, a decrease in order, and a decrease in lateral pressure, which may be related to the anesthetic effect.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Gyoergy Hantal, Pal Jedlovszky, Marcello Sega
Summary: Investigating the structure of fluid interfaces at high temperatures is a delicate task. This study proposes an alternative rationale for choosing the coarse-graining length scale in determining the location of the liquid phase boundary. The method provides additional insight into the interface structure and suggests the presence of another length scale beyond the bulk correlation one.
