Article
Thermodynamics
Vincent Gonneau, Denis Rochais, Franck Enguehard
Summary: This work focuses on the modelling of transient thermal conduction by the movement of Brownian walkers in a heterogeneous medium. It investigates the impact of the time step and resolves academic problems related to the behavior of walkers. The results demonstrate the ability to simulate experimental techniques and propose a stochastic transmission criterion for interfaces between constituents. This work is an important step towards modelling transient conduction-radiation coupling.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Jingjie Zhang, Xiangfei Meng, Jin Du, Guangchun Xiao, Zhaoqiang Chen, Mingdong Yi, Chonghai Xu
Summary: The cutting heat conduction process goes through three stages: intensity transient-state, transient-state, and steady-state. When using coated cutting tools, the cutting heat needs to pass through thin coatings and flow into the tool body, showing non-Fourier heat conduction characteristics. A new analytical model based on non-Fourier heat conduction was proposed to characterize thermal shock, showing that non-Fourier heat conduction is more suitable for intensity transient-state and transient-state in cutting heat conduction.
Article
Materials Science, Multidisciplinary
Yuhui Zhu, Weizhen Wang, Yuanyuan Song, Shiming Zhang, Hong Li, Aimin Wang, Haifeng Zhang, Zhengwang Zhu
Summary: This study reports the occurrence of atomic-scale structural clustering and atomic arrangements during isothermal annealing. The evolution of atomic-scale structures is closely related to composition variation and has important implications for the chemical and topological packing during the early crystallization stage of metallic glasses.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Thermodynamics
Istvan Bozsoki, Balazs Illes, Attila Geczy
Summary: This paper investigates transient condensation and heat transfer on a printed circuit board (PCB) and a surface mounted (SMD) capacitor during a vapour phase reflow soldering (VPS) process, proposing a new method based on finite difference modelling to accurately describe the heat transfer dynamics of the process.
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Multidisciplinary
Nikolaos P. Karagiannakis, Eugene D. Skouras, Vasilis N. Burganos
Summary: Nanoparticle aggregation plays a crucial role in the thermal properties of nanofluids. This study focuses on the effects of particle size non-uniformity and sintering on the effective thermal conductivity of particle aggregates. The results show that both non-uniformity and sintering lead to a decrease in thermal conductivity.
Article
Materials Science, Multidisciplinary
Jing Zhou, Siyi Di, Baoan Sun, Qiaoshi Zeng, Baolong Shen
Summary: This study investigates the correlation between the deformation behavior and atomic-scale heterogeneity of Fe-based BMGs. It is found that as plasticity increases, the serrated flow dynamics of Fe-based BMGs transform from chaotic state to self-organized critical state. The increase in atomic-scale heterogeneity facilitates a higher frequency of interaction and multiplication of shear bands, resulting in a brittle to ductile transition in Fe-based BMGs.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Environmental Sciences
M. J. Kreitmair, N. Makasis, A. Bidarmaghz, K. Menberg, R. Choudhary, K. Soga
Summary: The presence of anthropogenic infrastructure in cities can increase the subsurface temperature, known as the subsurface urban heat island effect. However, large-scale numerical models for subsurface temperature are often computationally prohibitive. In this study, we propose a scalable methodology using machine learning to determine the subsurface thermal climate in urban centers. The results show good agreement and scalability with a higher-resolution model, making it an important step towards understanding large-scale subsurface climate.
Article
Thermodynamics
Rainald Lohner, Harbir Antil, Hamid Tamaddon-Jahromi, Neeraj Kavan Chakshu, Perumal Nithiarasu
Summary: Interpolation algorithms outperform deep neural networks in accuracy for linear heat conduction, while the reverse is true for nonlinear heat conduction problems. For heat convection problems, both methods offer similar levels of accuracy.
INTERNATIONAL JOURNAL OF NUMERICAL METHODS FOR HEAT & FLUID FLOW
(2021)
Article
Engineering, Multidisciplinary
Mas Irfan P. Hidayat
Summary: In this study, a meshless thermal modeling method based on meshless local moving kriging interpolation is proposed for analyzing the performance of functionally graded porous (FGP) materials under temperature dependent heat sources. The method achieves improved accuracy and ease of parameter selection through the use of weight functions and correlation parameters, making it suitable for various geometries and boundary conditions.
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
(2022)
Article
Physics, Multidisciplinary
Subhadip Chakraborti, Santhosh Ganapa, P. L. Krapivsky, Abhishek Dhar
Summary: This study tests the equivalence between continuum hydrodynamics and microscopic descriptions in the context of blast wave evolution, finding significant agreement with small deviations attributed to heat conduction.
PHYSICAL REVIEW LETTERS
(2021)
Article
Thermodynamics
Oleksii Nosko
Summary: This paper defines a Jeffreys heat conduction problem for coupled semispaces with an interfacial heat source and derives an analytical solution using the Laplace transform approach. The asymptotic and parametric analysis reveals that Jeffreys heat conduction results in continuous variation of the contact temperature, while its particular case - Cattaneo heat conduction - causes a step change of the contact temperature at the initial time. The findings also show that the initial heat partition is determined by the ratios of thermal conductivities and diffusivities, as well as thermal relaxation times under different heat conduction types. The applicability of the solution is demonstrated through a simulation example of ultrashort laser pulse welding, highlighting the qualitative and quantitative impacts of heat conduction on contact temperature and heat fluxes.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Thermodynamics
Mingzhao Zhuo
Summary: In the study of transient heat conduction in heterogeneous two-phase media, a FE2 multi-scale framework is proposed to address nonlinear conduction problems by using a two-equation model to describe different temperatures, with an additional source term at the macroscale upscaled from microscale interfacial heat transfer. The tangent matrices of the interfacial heat transfer depend on the microscopic length scale, and the FE2 framework is validated against single-scale direct numerical simulations to demonstrate its potential.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Construction & Building Technology
Ankit Joshi, Agnes Psikuta, Simon Annaheim, Rene M. Rossi
Summary: In this study, a comprehensive model for heat and mass transfer was developed to accurately evaluate the thermal phenomena and effects of moisture on fabric insulation in the skin-clothing-environment system. The model has been validated and has demonstrated its relevance for product development.
BUILDING AND ENVIRONMENT
(2023)
Article
Environmental Sciences
Yannick Back, Peter Marcus Bach, Alrun Jasper-Toennies, Wolfgang Rauch, Manfred Kleidorfer
Summary: Surface characteristics in urban environments significantly influence surface temperatures and the emergence of urban heat islands (UHIs). Spatial modelling can help evaluate urban thermal comfort and identify priority areas for implementing multi-functional climate change adaptation measures.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Multidisciplinary Sciences
Bin Chen, Qianling Chen, Songhua Xiao, Jiansong Feng, Xu Zhang, Taihong Wang
Summary: By synergistic coordination and hydration interactions, we have successfully prepared an ionic hydrogel thermoelectric material with giant negative thermopower, exhibiting extremely high absolute thermopower. This ionic hydrogel shows promise for the design of high-thermopower ionic thermoelectric materials and low-grade heat energy harvesting.
Article
Astronomy & Astrophysics
Mitsuo Shoji, Natsuki Watanabe, Yuta Hori, Kenji Furuya, Masayuki Umemura, Mauro Boero, Yasuteru Shigeta
Summary: Enantiomeric excesses of l-amino acids have been detected in meteorites, but their molecular mechanism and prebiotic syntheses are still debated. To understand the origin of homochirality, the stabilities of alanine and its chiral precursors were investigated, revealing the dominant role of 2-aminopropanenitrile in the formation of the common enantiomeric excess over alpha-amino acids.
Article
Materials Science, Multidisciplinary
Achille Lambrecht, Carlo Massobrio, Mauro Boero, Guido Ori, Evelyne Martin
Summary: First-principles molecular dynamics is used to study the atomic structure of amorphous SiN. The Car-Parrinello approach is not suitable due to the peculiar electronic structure of SiN, so the Born-Oppenheimer approach is utilized to achieve significant ionic diffusion. Amorphous states are obtained at room temperature through rapid quenching. The atomic environment of N atoms is similar to that in stoichiometric Si3N4, and Si atoms can form both polar and non-polar bonds.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Mauro Boero, Kieu My Bui, Kenji Shiraishi, Kana Ishisone, Yoshihiro Kangawa, Atsushi Oshiyama
Summary: In this study, the adsorption and dissociation of NH3 and Ga compounds on the GaN surface were investigated using first principles molecular dynamics modeling. The evolution of H atoms and the role of passivating hydrogen at growth conditions were studied, providing insights into the growth mechanism of GaN.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Medicinal
Natsuki Watanabe, Yuta Hori, Mitsuo Shoji, Mauro Boero, Yasuteru Shigeta
Summary: This study investigates the mechanism of racemization of aspartic acid (Asp) catalyzed by salicylaldehyde and acetic acid using computational approaches. The results reveal the dehydration step and the reaction step to change the chirality of Asp as the main stages of the reaction. The calculated energy diagram demonstrates that the dehydration step has the highest energy barrier, followed by the reaction step to change the chirality of Asp.
Article
Chemistry, Physical
Mohammed Guerboub, Steve Dave Wansi Wendji, Carlo Massobrio, Assil Bouzid, Mauro Boero, Guido Ori, Evelyne Martin
Summary: It is found that the thermal conductivity of amorphous systems is not sensitive to the details of the atomic structure, despite the difference in local structure between different models. The behavior is rationalized in terms of extended vibrational modes.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Mitsuo Shoji, Yuya Kitazawa, Akimasa Sato, Natsuki Watanabe, Mauro Boero, Yasuteru Shigeta, Masayuki Umemura
Summary: High enantiomeric excesses (ee's) of L-amino acids, including non-proteinogenic amino acid isovaline (Iva), were discovered in the Murchison meteorite. However, the molecular mechanism responsible for their ee remains unclear. By using accurate ab initio calculations, this study shows that the homochirality of amino acids is produced at the aminonitrile precursors stage.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Applied
Tan -Lien Pham, Woon Ih Choi, Aamir Shafique, Hye Jung Kim, Munbo Shim, Kyoungmin Min, Won-Joon Son, Inkook Jang, Dae Sin Kim, Mauro Boero, Carlo Massobrio, Guido Ori, Hyo Sug Lee, Young -Han Shin
Summary: This study investigates the structural phase transition of antiperovskite Na3OCl cubic phase by computing the phonon band structures of 14 polymorphs. The results show that the cubic structure with Pm3 over bar m symmetry is the most stable phase at high temperature and low pressure, while the monoclinic structure with P21/m symmetry becomes the most stable phase at low temperature and high pressure. The orthorhombic structure with Bmmb symmetry is the most stable phase in between. The study also considers lattice anharmonicity and finds a phase transition around 166-195 K upon soft-mode condensation.
PHYSICAL REVIEW APPLIED
(2023)
Article
Chemistry, Multidisciplinary
Patrick Lawes, Mauro Boero, Rabei Barhoumi, Svetlana Klyatskaya, Mario Ruben, Jean-Pierre Bucher
Summary: Nanostructures, created by precisely positioning molecular building blocks, are perfect for studying quantum effects at the atomic scale. The conformation of TbPc2 molecules within a lattice has been questioned based on STM data from self-assembled TbPc2 single-molecule magnets on different substrates. Molecular dynamics simulations of a 2D assembly of TbPc2 molecules were conducted to address this issue. The simulations agree well with experimental results, improving our understanding of the self-assembly process and providing valuable insights for interpreting STM images of molecular complexes.
Article
Chemistry, Physical
Cheick Oumar Diarra, Mauro Boero, Emilie Steveler, Thomas Heiser, Evelyne Martin
Summary: P3HT is a polymer used in organic solar cells as a light absorber and an electron donor. The efficiency of the solar cell depends on the diffusion of photogenerated excitons, which can be measured using time-resolved photoluminescence. This study used first-principles molecular dynamics and the restricted open-shell approach to model the singlet excited state of P3HT and found that the resulting diffusion coefficient agrees with experimental measurements.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Natsuki Watanabe, Mitsuo Shoji, Koichi Miyagawa, Yuta Hori, Mauro Boero, Masayuki Umemura, Yasuteru Shigeta
Summary: Enantiomeric excesses (ee) of l-amino acids in meteorites are found to be higher than 10%, especially for isovaline (Iva), indicating the presence of a triggering mechanism that amplifies the ee from an initially small value. In this study, the dimeric molecular interactions of alanine (Ala) and Iva in solution were investigated at a precise first-principles level, revealing the chirality-dependent nature of Iva's dimeric interaction and providing molecular-level insights into the enantioselectivity of amino acids in solution.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Mitsuo Shoji, Yuya Kitazawa, Akimasa Sato, Natsuki Watanabe, Mauro Boero, Yasuteru Shigeta, Masayuki Umemura
Summary: High enantiomeric excesses (ee's) of L-amino acids, including non-proteinogenic amino acid isovaline (Iva), were discovered in the Murchison meteorite. However, the molecular mechanism responsible for the observed ee of amino acids remains elusive. Accurate ab initio calculations and evaluation of photolysis-induced ee were conducted for amino acids and their precursors. It was found that only the aminonitrile precursors have positive ee in the Lyman alpha region, explaining the homochirality of L-amino acids induced by right-handed circularly polarized Lyman alpha.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Tan-Lien Pham, Mohammed Guerboub, Assil Bouzid, Mauro Boero, Carlo Massobrio, Young-Han Shin, Guido Ori
Summary: This study investigates the structure and ion dynamics of amorphous sodium oxyhalide and hydroxyhalide antiperovskites using first-principles molecular dynamics. The results demonstrate the differences between the amorphous and crystalline structures and reveal the remarkable ion dynamics and conductivity of sodium oxyhalide. The presence of hydroxyl anions plays a crucial role in the mobility of sodium ions in hydroxyhalide systems.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Kana Ishisone, Guido Ori, Mauro Boero
Summary: This study provides a detailed insight into the structural and electronic interactions in the ionic liquid targeted for low-power electronics and optoelectronic devices. Through first principles dynamical simulations and long-lasting dynamical simulations, the nature of bonding and non-bonding interactions, conformational changes, induced dipole moments, and the mobilities of the ionic species are revealed. Additionally, the analysis of the electronic structure and charge distributions helps to understand the electrostatic interactions, hydrogen bonding properties, and the infra-red and dielectric response of the system.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
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)