Article
Biochemistry & Molecular Biology
Tatsuhito Matsuo, Alessio De Francesco, Judith Peters
Summary: This study investigates the dynamics of two polymorphic fibrils of hen egg white lysozyme, a model for human lysozyme, formed at pH 2.7 and pH 6.0 using neutron scattering techniques. The results show that the pH 6.0 polymorph exhibits higher molecular flexibility and faster diffusive motions compared to the pH 2.7 polymorph.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Dominique J. Bicout, Aline Cisse, Tatsuhito Matsuo, Judith Peters
Summary: This study aims to build a theoretical framework to study and describe the local dynamics of lipids by developing the dynamical Matryoshka model. By deriving analytical expressions of ISF and applying them to experimental data analysis, the dynamical Matryoshka model effectively describes and extracts the dynamical parameters of the studied system.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
(2022)
Article
Chemistry, Analytical
Jiaxing Gong, Yaowen Zhang, Hui Zhang, Qi Li, Guangbin Ren, Wenjian Lu, Jing Wang
Summary: This study utilizes optical vortex dynamics to detect the dynamic process of blood coagulation in a rapid and non-contact manner. The results demonstrate the feasibility of the optical vortex method in monitoring blood coagulation, and its correlation to traditional methods in measuring coagulation parameters. This method is also applicable to measuring the viscoelasticity of complex fluids and turbid soft matters.
Article
Mathematics, Applied
Monika Muszkieta, Joanna Janczura, Aleksander Weron
Summary: The ongoing rapid development in single particle tracking techniques has enabled new possibilities for analyzing particle dynamics inside living cells. By assuming that the motion is governed by a fractional Brownian motion, a synthetic video resembling a real one was generated from experimental video data of G-proteins and receptors inside living cells. The Brownian bridge method was then applied to study segmentation and classification tasks on trajectory data, showing that the results obtained may vary significantly depending on how missing data is handled, ultimately impacting the final conclusions.
APPLIED MATHEMATICS AND COMPUTATION
(2021)
Article
Nuclear Science & Technology
Junaidi Syarif, Khaled Badawy, Hussien A. Hussien
Summary: The diffusion behavior of the Al-Fe system was studied by classical molecular dynamics simulation. It was found that Fe atoms diffused into the Al lattice through the first-neighbor hopping mechanism, with an increase in potential energy. The activation energy for Al was 0.83 eV, while for Fe it was 0.72 eV.
NUCLEAR MATERIALS AND ENERGY
(2021)
Article
Physics, Multidisciplinary
Juanxia Zhao, Yinhe Wang, Peitao Gao, Shengping Li, Yi Peng
Summary: This paper investigates the mean square synchronization problem of complex dynamical networks with stochastic link dynamics. The network is composed of two coupled subsystems, and the control strategy involves both controllers in the nodes and coupling terms in the links. Additionally, a dynamic stochastic signal is proposed as an auxiliary reference target for the links.
Article
Physics, Multidisciplinary
Ho Khac Hieu, Nguyen Phuoc The, Huynh Ngoc Toan, Dang Thanh Hai, Vu Van Hung
Summary: Isotopic effects in solid neon have been studied using the statistical moment method, considering the anharmonicity of lattice vibrations. Calculations were performed for 20Ne and 22Ne isotopes using the Lennard-Jones potential. The results show good agreement with path-integral Monte Carlo simulations and previous experimental data.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2023)
Article
Energy & Fuels
Maimoona Sharif, Huifeng Fan, Xiaomei Wu, Yunsong Yu, Tingting Zhang, Zaoxiao Zhang
Summary: Mixed amine solvents are being studied for CO2 capture due to their faster absorption kinetics and lower regenerating potential. This research investigates the diffusivity and intermolecular interaction intensity of various amines and suggests their use in a mixed solvent. The findings provide valuable information for evaluating fluid dynamics and designing the height of the absorption column.
Article
Physics, Multidisciplinary
Nguyen Thi Hong, Ho Khac Hieu
Summary: The anharmonic Debye model was developed in this study to investigate the Debye temperature and thermal disorder in Fe-Cr intermetallic alloys. The results show that the Debye temperature of Fe-Cr systems increases gradually with increasing Cr composition, while the mean-square displacement curve decreases with Cr concentration. Thermal disorder contributes significantly to mean-square displacement at high temperatures due to thermal lattice vibrations.
Article
Physics, Multidisciplinary
Jian Li, Bo-kai Zhang, Yu-Shan Li
Summary: Colloidal polymers with tunable chain stiffness have been successfully assembled, and their dynamical behaviors are affected by chain stiffness. The mean square displacement of monomers exhibits sub-diffusion behavior, and the data of localization length versus rescaled volume fraction can gather close to an exponential curve.
Article
Chemistry, Physical
Shubhankar Sarkar, Nanda Kumar Ghosh
Summary: This study investigates the effect of temperature and Ag nanoparticles volume fraction on thermophysical properties such as thermal conductivity (TC), viscosity, and specific heat in Ethylene Glycol (EG) base fluid using molecular dynamics simulation. The results show that the diffusive qualities of nanoparticles relative to the fluid play a role in changing the characteristics of the fluid. The TC of the base fluid increases with temperature, and the enhancement of relative TC to the base fluid is due to the reduction of condensation around the nanoparticle. Viscosity increases with volume fraction but decreases with temperature. Non-linear increment of TC and viscosity with volume fraction is observed, consistent with different models. The study also investigates the mechanism of thermal conductivity enhancement through mean square displacement (MSD) calculation and the local structure and organization through radial distribution functions (RDFs).
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Said Benkhaya, Hassane Lgaz, Awad A. Alrashdi, Souad M'rabet, Abderrahim El Bachiri, Mohammed Assouag, Ill-Min Chung, Ahmed El Harfi
Summary: This study investigates the performance of PSf/PEI composite membranes for removing RB171 and BR1, showing enhanced pure water permeability and dyes removal capacity.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Indrajeet Mandal, Saswata Chakraborty, Manasi Ghosh, Krishna K. Dey, K. Annapurna, Amarnath R. Allu
Summary: This study investigates the factors influencing the movement of sodium cations in glasses and their impact on the conductivity. The results show that the mobility of sodium cations plays a significant role in enhancing the ionic conductivity. Additionally, inter-ionic Coulombic interactions and structural modifications also have a significant influence on the mobility and conductivity of sodium cations.
FRONTIERS IN MATERIALS
(2022)
Article
Mathematics, Interdisciplinary Applications
Zhiwei Yang, Xiangcheng Zheng, Hong Wang
Summary: This paper investigates the well-posedness and smoothing properties of a Caputo-Hadamard time-fractional diffusion model in multiple space dimensions, providing adequate descriptions for ultraslow diffusion processes.
FRACTALS-COMPLEX GEOMETRY PATTERNS AND SCALING IN NATURE AND SOCIETY
(2022)
Article
Physics, Multidisciplinary
Aldo Ledesma-Duran, J. Munguia-Valadez, J. Antonio Moreno-Razo, S. Hernandez, I Santamaria-Holek
Summary: The study investigates the diffusion behavior of interacting particles on a sphere's surface, revealing multiple stages influenced by crowding that eventually lead to saturation. By utilizing irreversible thermodynamics theory, the research indicates that the saturation behavior is a result of the existence of an entropic potential limiting the number of accessible states for the particles.
FRONTIERS IN PHYSICS
(2021)
Article
Chemistry, Physical
Claudia Mondelli, Sandro Zorzi, Giulia Ricci, Victor Galvan, Eleonora Balliana, Ralf Schweins, Elti Cattaruzza
Article
Chemistry, Physical
Miguel A. Gonzalez, Oleg Borodin, Maiko Kofu, Kaoru Shibata, Takeshi Yamada, Osamu Yamamuro, Kang Xu, David L. Price, Marie-Louise Saboungi
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Multidisciplinary
Carlotta Campalani, Elti Cattaruzza, Sandro Zorzi, Alberto Vomiero, Shujie You, Lauren Matthews, Marie Capron, Claudia Mondelli, Maurizio Selva, Alvise Perosa
Summary: Carbon dots synthesized from fish scales, rich in carbon, hydrogen, oxygen, and nitrogen, displayed good photocatalytic activity in the photoreduction reaction, compared with conventional nitrogen-doped carbon dots.
Article
Chemistry, Physical
Carlos Cabrillo, Ricardo Fernandez-Perea, Francisco Javier Bermejo, Leonor Chico, Claudia Mondelli, Miguel A. Gonzalez, Eduardo Enciso, Ana M. Benito, Wolfgang K. Maser
Summary: Crystallization under stringent cylindrical confinement leads to the formation of quasi-one-dimensional structures, with substances exhibiting strong cohesive interactions preserving the symmetries of their bulk phase compatible with the restricted geometry. However, substances with weak cohesive interactions can develop qualitatively different structures under the same confinement conditions. In the case of frozen molecular deuterium held by weak dispersive forces, the formation of one-dimensional crystals under carbon nanotube confinement has been reported, with the structures corresponding to definite cylindrical sections of the hexagonal close-packed bulk crystal. The stabilization of these structures is attributed to nuclear quantum delocalization based on numerical calculations.
Article
Chemistry, Multidisciplinary
Ludovico Macera, Valeria Daniele, Claudia Mondelli, Marie Capron, Giuliana Taglieri
Summary: This study introduces an innovative method for synthesizing iron oxide nanoparticles, which are characterized by high purity, small particle size, and high specific surface area values. The method is efficient and can produce iron oxide NPs in water and at room temperature.
Article
Chemistry, Physical
Pallavi Kumari, Antonio Faraone, Elizabeth G. Kelley, Antonio Benedetto
Summary: This study focuses on the effect of the model imidazolium-IL [bmim] [Cl] on the bending modulus of DMPC lipid vesicles, showing that the IL diffuses into the lipid region, accounting for five IL cations for every 11 lipids, and causes an increase of the lipid bilayer bending modulus, up to 60% compared to the neat lipid bilayer at 40 degrees C.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Multidisciplinary Sciences
Antonio Benedetto, Gordon J. Kearley
Summary: The article introduces a new neutron-scattering method for dynamics, vHI, based on the elastic line of the scattering, and achieved by using a simple modification to the standard QENS backscattering spectrometer methodology. The intermediate scattering functions obtained by the new method, vHI, and QENS are strikingly similar, providing experimental validation of the vHI method.
SCIENTIFIC REPORTS
(2021)
Article
Engineering, Chemical
Santiago P. Fernandez Bordin, Heber E. Andrada, Alejo C. Carreras, Gustavo Castellano, Ralf Schweins, Gabriel J. Cuello, Claudia Mondelli, Victor M. Galvan Josa
Summary: Fuel cells play a strategic role in the global energy system, with a particular focus on eco-cars to reduce CO2 emissions. This study examines the characteristics of commercial polymeric proton exchange membranes using techniques such as small angle neutron scattering for optimization.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Chemistry, Physical
Swati Sharma, Sandro Zorzi, Viviana Cristiglio, Ralf Schweins, Claudia Mondelli
Summary: In this article, the global presence of Buckminsterfullerene (C-60) in non-graphitizing polymeric carbon is confirmed through experimental evidence. Small Angle Neutron Scattering (SANS) investigation is used to quantify the presence of C-60 and analyze its microstructural characteristics.
Article
Chemistry, Physical
Antonio Benedetto, Elizabeth G. Kelley
Summary: Lipid bilayers are essential for cell membranes and have potential applications in bio-nanotechnology. This study focuses on the absorption of ionic liquids (ILs) into lipid bilayers and found that IL cations are absorbed in all phases of the lipid bilayer, with the amount of IL insertion increasing with temperature. The observed temperature trend can be explained by the entropy gain from IL hydration water. The ability to control IL absorption with temperature can be utilized to modulate the effect of ILs on biomembranes in bio-nanotechnological applications.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Review
Biochemistry & Molecular Biology
Nancy C. Forero-Martinez, Robinson Cortes-Huerto, Antonio Benedetto, Pietro Ballone
Summary: This review focuses on the thermodynamics, structures, and applications of thermoresponsive systems, specifically organic salts of low melting temperatures. These systems undergo a temperature-driven transition between a homogeneous liquid state and a biphasic state, with potential applications in extraction, separation, and catalysis.
Article
Chemistry, Physical
Visakh V. S. Pillai, Pallavi Kumari, Srikanth Kolagatla, Victoria Garcia Sakai, Svemir Rudic, Brian J. Rodriguez, Marina Rubini, Katarzyna M. Tych, Antonio Benedetto
Summary: This study reveals that ionic liquids can finely adjust the properties of amyloid fibrils, expanding the realm of basic science and applications. By investigating the effects of ethylammonium nitrate and tetramethyl-guanidinium acetate ionic liquids on lysozyme, it is found that they can modify the thickness, electric potential, and diameter of amyloid fibrils, and the mechanism of their action is elucidated.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
D. Gobbo, A. Cavalli, P. Ballone, A. Benedetto
Summary: Experimental studies have shown that the addition of organic salts can affect the growth/dissolution of amyloid fibers, with a stronger effect observed for [Tea][Ms]. Computational analysis revealed that both [Tea][Ms] and [Tea][H2PO4] decrease the stability of fibrils compared to isolated peptides in solution. The secondary structure of fibrils remains largely unaffected, but single peptides in solution show changes in beta-strand character and alpha-propensity, particularly with [Tea][Ms].
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
P. Kumari, V. V. S. Pillai, D. Gobbo, P. Ballone, A. Benedetto
Summary: Molecular dynamics simulations were used to study the nanostructure in water solutions of three organic ionic liquids relevant for biological applications, revealing the formation of salt-rich or water-rich domains at different salt concentrations, and the possible formation of stoichiometric liquid ionic hydrates.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
P-F Lory, V. M. Giordano, P. Gille, H. Euchner, M. Mihalkovic, E. Pellegrini, M. Gonzalez, L-P Regnault, P. Bastie, H. Schober, S. Pailhes, M. R. Johnson, Yu Grin, M. de Boissieu
Article
Materials Science, Ceramics
Deniz Bozoglu, Sahin Yakut, Kemal Ulutas, Deniz Deger
Summary: Thin film polyethylene oxide, produced by the thermal evaporation technique, exhibits structural and property differences compared to bulk polyethylene oxide. The dielectric constant of polyethylene oxide thin film is 10 times greater than that of bulk polyethylene oxide. There is consistency among dielectric constants, activation energies, and free volume fractions for both thin film and bulk samples. Polyethylene oxide thin film is observed to be more brittle than bulk polyethylene oxide.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Xiaozhen Fan, Zhuo Wang, Zheng Fang, Huiqun Ye, Jinju Zheng, Jianqiang Zhang, Yanjun Qin, Yao Zhai, Yanlong Miao, Zixiang Zhao, Can Yang, Jiajun He, Zhenghang Wei, Yunzhang Fang
Summary: The microscopic strain evolution and microstructural of FeCuNbSiB amorphous alloy samples were studied under both free and tensile stress annealing conditions. It was found that an amorphous-nanocrystalline structure was developed in both samples after annealing at 813 K, and the size of nanocrystals was limited by the applied stress.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Atsushi Tanaka, Atsuki Saito, Takashi Murata, Ayako Nakata, Tsuyoshi Miyazaki
Summary: Although molecular dynamics (MD) simulation is a powerful tool for investigating the atomic-scale structures of complex materials, its reliable and accurate application to multi-component glass systems faces challenges due to limited force fields (FFs) and the complexity of chemical environments. This study demonstrates the feasibility of efficient and accurate large-scale density functional theory (DFT) calculations for multi-component glass systems. The evaluation of classical FFs based on the results of large-scale DFT calculations reveals low accuracy for non-bridging oxygen atoms, and differences in Si-O-Si angle distribution and electronic structure for X = Mg.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Petr Shvets, Ksenia Maksimova, Aleksandr Goikhman
Summary: In this study, vanadium oxide xerogel samples were successfully synthesized through a liquid phase reaction and the interaction of films with water. The samples were thoroughly analyzed using X-ray diffraction and Raman spectroscopy, revealing the existence of two distinct phases. It was also discovered that previous misinterpretations regarding the high-pressure polymorph structure were due to the formation of a high-temperature phase. These findings highlight the potential for further refining and expanding the current structural models of vanadium oxide xerogel in future research efforts.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Yiran Zhang, Jing Pang, Qingchun Xiang, Dong Yang, Yinglei Ren, Xiaoyu Li, Keqiang Qiu
Summary: The effect of the volume fraction of body-centered cubic (BCC) crystal on the room temperature brittleness of Fe-based amorphous nanocrystalline alloys was investigated. Molecular dynamics simulations were conducted to obtain seven model samples with different embedded BCC nanocrystal contents. The results showed a gradient decrease in the plasticity of the alloys with different nanocrystal contents.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Moustafa Sahnoune Chaouche, Hani K. Al-Mohair, Shavan Askar, Barno Sayfutdinovna Abdullaeva, Naseer Ali Hussien, Ahmed Hussien Alawadi
Summary: In this work, a novel micromechanical data-driven machine learning framework was proposed to characterize material parameters in bulk metallic glasses. The framework utilized nanoindentation simulations with Berkovich and spherical tips to compile a vast collection of data on material behavior in BMGs. The developed machine learning model efficiently predicted critical material properties and highlighted the importance of input feature weight functions.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Louisiane Verger, Vinuyan Ganesaratnam, Virginie Nazabal, Sebastien Chenu, Christophe Calers, David Le Coq, Laurent Calvez, Olivier Hernandez, Xiang-Hua Zhang
Summary: Crystallization in Ga, Sb, and Se glasses was studied, and a correlation between Se content, crystalline phases, and electrical conductivity was observed. The resulting glass-ceramics exhibited significantly higher conductivity compared to other Se-based glass-ceramics.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Seong-Sik Shin, Ga-Yeong Kim, Byeonggwan Lee, Jae-Hwan Yang, Yeon-Su Son, Jung-Hoon Choi, Jae-Young Pyo, Ki Rak Lee, Hwan-Seo Park, Hyun Woo Kang
Summary: In this study, silver tungstate-tellurite glass with different loading of AgI was developed for immobilization of radioactive iodine. The effects of increasing the amount of AgI on the glass matrix were investigated. The leaching properties of all samples were evaluated, and it was found that the release of all elements satisfied the US regulation.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Chunghee Nam
Summary: This study demonstrates the prediction performance of a CNN regression model for the magnetic entropy changes and transition temperatures of bulk metallic glasses with magnetocaloric effects. The model achieved high prediction performance, as measured by the determination coefficient and root mean square error. The results showed good agreement with experimental values and reported results.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
A. Hosny, Y. M. Moustafa, G. El-Damrawi
Summary: In this study, crystalline glass ceramics were obtained directly from glasses using an ion exchange process between lead bromide and oxygen ions. The addition of lead bromide caused significant changes in the glass structure and the formation of specific crystalline phases.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Luana Cristina Feitosa Alves, Jheimison Ferreira Gomes, Natacya Fontes Dantas, Maria Nayane Queiroz, Pablo Nabuco Portes, Francielle Sato, Nilma de Souza Fernandes, Karina Miyuki, Celso Vataru Nakamura, Alysson Steimacher, Franciana Pedrochi
Summary: This study evaluated the influence of CaF2 addition on the bioactivity of the samples. The results showed that the samples exhibited good bioactivity and cytocompatibility, making them suitable for biomedical applications.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
N. Keninger, S. Feller
Summary: The principles of Topological Constraint Theory (TCT) were used to study alkali borate and silicate glass systems. Structural models were developed based on experimental data and used to predict properties of the glass.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Hao Wang, Chengliang Zhao, Chuntao Chang, Shengli Zhu, Zhankui Zhao
Summary: The relationship between the heterogeneous structure and structural relaxation in metallic glasses was explored by investigating the quasielastic and viscoelastic behavior of a Zr55Cu30Ni5Al10 metallic glass. Stress-annealing treatment was used to retain elastic strain energy, and a unique creep recovery phenomenon was observed during the reheating process. The Maxwell model was employed to qualitatively describe the mechanisms of elastic strain energy retention and release.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Sihyung Lee, Giyeol Han, Karuppasamy Pandian Marimuthu, Hyungyil Lee
Summary: This study presents a method for extracting FVM parameters of Zr-based TFMG using MD and FEA, and validates the method through simulation and experiments.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Nedra Saad, Mohamed Haouari, Mayssa Ibrahim, Noura Amamou
Summary: In this work, we investigated the optical properties of a fluorophosphate glass system doped with Tb3+ and Eu3+ ions. We found that the emitted light can be tuned by changing the doping concentration, excitation wavelength, or excitation power, which is important for the design of solid-state lighting sources.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
