Article
Chemistry, Physical
Yizhi Liu, Gang Sun, Limei Xu
Summary: The study found that the out-of-equilibrium LDA-HDA transition shares similarities with the equilibrium LLPT in terms of pressure, inherent structure pressure, inherent structure energy, and shape function, indicating that the LDA-HDA transformation is a first-order-like transition. However, differences are also found between the out-of-equilibrium phase transition and the equilibrium one, for example, the paths from LDA to HDA on the PEL cannot be accessed by the paths from LDL to HDL.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Ceramics
N. Shchedrina, N. Ollier, M. Mobasher, M. Lancry
Summary: We investigated the thermal stability of silica glass after high-temperature, high-pressure densification and electron irradiations. We used isothermal annealing and in situ Raman spectroscopy to observe changes in the silica structure. By analyzing the activation energy distributions during densification, we gained insights into the relaxation pathway and its relationship with the structural properties. We observed a non-monotonous behavior in the Raman spectra of the silica glass, which can be attributed to the presence of a high-density amorphous phase. Our findings have important implications for the development of high-performance optical devices based on silica densification.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Multidisciplinary Sciences
A. Hasmy, S. Ispas, B. Hehlen
Summary: This study investigates the amorphous-amorphous phase transitions in compressed silica glasses, showing that structural changes occur through a sequence of percolation transitions, providing a natural explanation for mechanical anomalies and structural irreversibility at high pressures.
Article
Multidisciplinary Sciences
Johannes Bachler, Johannes Giebelmann, Thomas Loerting
Summary: The study prepared high-density glasses similar to high-density amorphous ice through rapid cooling and pressurization. The experimental results suggest a thermodynamically continuous connection of amorphous ices with liquids.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Multidisciplinary Sciences
Courtney E. Wise, Anastasia E. Ledinina, David W. Mulder, Katherine J. Chou, John W. Peters, Paul W. King, Carolyn E. Lubner
Summary: Electron bifurcation is an energy-conserving process widely utilized in biochemistry, which generates high-energy products from substrates with lower reducing potential. The energetic challenge of the first bifurcation event, with a thermodynamically uphill step, is resolved by elucidating the unusually low two-electron potential of the bifurcating flavin.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Physics, Condensed Matter
Wang Yongyong, Zhang Panpan, Li Qing, Li Gong
Summary: The study investigated the structural evolution of Er55Al25Co20 metallic glasses under high pressure using synchrotron radiation. It discovered a reversible polyamorphic transition and irreversible densification of specimens, which was strongly correlated with electronic structural evolution. This research provides new insights into understanding the mechanisms of polyamorphism in metallic glasses.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Medicinal
Carmen Domene, Leonardo Darre, Victoria Oakes, Saul Gonzalez-Resines
Summary: This study investigated the pathway of capsaicin entering TRP ion channels and identified two possible binding modes. The findings contribute to a better understanding of TRPV channels and provide guidance for the design of selective inhibitors, potentially leading to novel pharmacological applications targeting the TRPV1 channel.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Physics, Condensed Matter
Emin Mijit, Joao Elias F. S. Rodrigues, Georghii Tchoudinov, Francesco Paparoni, Toru Shinmei, Tetsuo Irifune, Olivier Mathon, Angelika Dorothea Rosa, Andrea Di Cicco
Summary: Pressure-induced transformations in glassy GeSe2 were studied using x-ray absorption spectroscopy. Experiments were conducted at the BM23 beamline, European Synchrotron Radiation Facility, with pressures up to 45 GPa in a diamond anvil cell. The transition from semiconductor to metal was observed around 20 GPa with neon as a pressure transmitting medium, and shifted to lower pressures without a medium. Advanced EXAFS refinements confirmed the incomplete achievement of tetrahedral to octahedral coordination for Ge sites at 45 GPa. Neon incorporation into the glass was not significant within the pressure range.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Green & Sustainable Science & Technology
Rocio Ramos-Hernandez, Cuauhtemoc Sanchez-Ramirez, Dulce Rocio Mota-Lopez, Fabiola Sandoval-Salas, Jorge Luis Garcia-Alcaraz
Summary: Biomass is considered a popular alternative for renewable energy due to its consistency and stability, with studies often conducted at a pilot scale. However, there is a lack of emphasis on studying the logistical operations and key variables enabling the feasibility of biomass as an energy source at an industrial scale.
Article
Energy & Fuels
Zhibin Guan, Ping Li, Yumei Wen, Yu Du, Yao Wang
Summary: In this study, a complete model for subsea bubble energy harvesting was established, and a method to improve the efficiency of energy collection was proposed. By adjusting the flow velocity and fluid volume of the system, significant improvements in energy collection can be achieved.
Article
Chemistry, Physical
Linus C. Erhard, Jochen Rohrer, Karsten Albe, Volker L. Deringer
Summary: By combining density-functional theory with machine-learning-based methods, we have developed accurate models for describing different forms of silica. This research is important for further understanding the atomic structure and properties of silica materials.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Simeon D. Beinlich, Georg Kastlunger, Karsten Reuter, Nicolas G. Hoermann
Summary: Understanding the electrochemical activation energies under applied potential conditions is crucial for comprehending catalytic activity at electrochemical interfaces. This study introduces a novel approach to compute electrochemical barriers, which achieves accuracy comparable to constant potential grand canonical methods without the need for a potentiostat. By Legendre transforming a set of constant charge canonical reaction paths, this method offers the possibility to calculate electrochemical barriers with lower computational cost and complexity. Additionally, the analytical inclusion of geometric response emphasizes the significance of incorporating both electronic and geometric degrees of freedom when evaluating electrochemical barriers.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Engineering, Environmental
Nahawand AlZainati, Haleema Saleem, Ali Altaee, Syed Javaid Zaidi, Marwa Mohsen, Alaa Hawari, Graeme J. Millar
Summary: The PRO process harnesses renewable energy from salinity gradient resources, highlighting the challenge of finding a suitable commercial membrane. The research demonstrates the potential and applications of the PRO process.
JOURNAL OF WATER PROCESS ENGINEERING
(2021)
Article
Nanoscience & Nanotechnology
Ning Li, Christopher M. Dmuchowski, Yingchun Jiang, Chenglin Yi, Feilin Gou, Jia Deng, Changhong Ke, Huck Beng Chew
Summary: By conducting single nanotube pullout force measurements and DFT calculations, the study reveals the sliding adhesion of hBN on silica exhibits stronger directional dependence with unusually high energy barriers compared to graphene. The interfacial adhesion energy and shear strength across termination structures of silica with hBN are found to be significantly higher than with graphene.
SCRIPTA MATERIALIA
(2022)
Article
Construction & Building Technology
T. Jesiak, M. Hasiak, A. Laszcz, J. Checmanowski, Y. Gerasymchuk, P. Stachowiak, W. Strek, D. Hreniak
Summary: This study explores the combination of thermal insulation properties of porous oxide material and the exceptional thermal conductivity properties of graphene flakes. Blocks of porous glass foam matrix were prepared using the sol-gel method and heat treatment at 450 degrees C. The microstructure of the samples was analyzed using scanning electron microscopy, Raman spectroscopy, and X-ray diffraction. The thermal and mechanical properties of the samples were discussed in relation to their potential applications as novel thermo-smart composite materials.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
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)