Article
Construction & Building Technology
Prodip Kumar Sarkar, Nilanjan Mitra
Summary: This study investigated the influence of macro-pores filled with air and/or water on the thermal conductivity of cement paste, using a combination of experiments, molecular dynamic investigations, multiscale homogenization techniques, and consideration of thermal conductivity of the pores. The presence of these pores was found to significantly alter the thermal conductivity of the composite material.
CEMENT AND CONCRETE RESEARCH
(2021)
Article
Chemistry, Physical
Dong Niu, Hongtao Gao
Summary: This study investigated the thermal conductivity of ordered porous structures of intersecting square rods using the GCMC method and MD simulation, revealing the effects of gas concentration and solid-gas interaction on thermal conductivity. The pressure effect on thermal conductivity varied inconsistently among different framework structures, while thermal conductivity remained barely changed for different gas-solid interactions under the same pressure. Such findings provide the feasibility for direct calculation of thermal conductivity in porous structures coupling gas and solid phases.
Article
Biology
Hao Peng, Leping Dang, Davood Toghraie
Summary: The aggregation of 7S globulin protein in soybean seeds plays an important role in the food industry. Molecular Dynamics simulations were used to predict the thermal properties and behavior of this protein under different conditions. The results showed that pressure and temperature have a significant impact on the thermal behavior of the protein. These findings can contribute to the development of new methods for food industry purposes.
JOURNAL OF THERMAL BIOLOGY
(2023)
Article
Materials Science, Ceramics
Hongyeun Kim, Yongjian Yang, Hirofumi Tokunaga, Akio Koike, Madoka Ono, John C. Mauro
Summary: In this study, the impact of embedding highly thermally conductive crystalline alpha-quartz in a silica glass matrix was investigated using molecular dynamics simulations. The results showed that incorporating alpha-quartz nano-thread or nano-plate into silica glass has the potential to enhance its thermal conductivity.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Yusuke Takeshita, Kohei Shimamura, Shogo Fukushima, Akihide Koura, Fuyuki Shimojo
Summary: This study used a computational framework combining artificial neural networks and the Green-Kubo formula to estimate the thermal conductivity of nonsuperionic beta-Ag2Se. The results showed that this method is effective and consistent with experimental observations.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Thermodynamics
Danhong Li, Mustafa Z. Mahmoud, Wanich Suksatan, Maria Kuznetsova, Azher M. Abed, Maboud Hekmatifar, Davood Toghraie, Roozbeh Sabetvand
Summary: The thermal behavior of a graphene nanosheets/carbon nanotubes-water nanofluid was studied using molecular dynamics simulations. Results showed that adding carbon nanoparticles improved thermal conductivity and reduced phase change time in the simulated fluid. Increasing the dimensions of carbon nanoparticles further enhanced these effects.
CASE STUDIES IN THERMAL ENGINEERING
(2021)
Article
Polymer Science
Yafei Wang, Zhicheng Chang, Ke Gao, Ziwei Li, Guanyi Hou, Jun Liu, Liqun Zhang
Summary: The study found that MoS2 and BN fillers enhance thermal conductivity with increasing sizes but have different effects on the composites; the introduction of hybrid BN/MoS2 filler effectively reduces voids in the composites and increases thermal conductivity; there exists an optimal loading ratio of the two fillers, reaching the maximum thermal conductivity of the composite.
Article
Chemistry, Physical
Yu Fang, Dmitry Olegovich Bokov, Kadda Hachem, Roozbeh Sabetvand, Forat H. Alsultany, Wanich Suksatan, Maboud Hekmatifar, Davood Toghraie
Summary: This study investigates the thermal behavior of 11S globulin using computational simulations. The results show that the thermal conductivity of 11S globulin protein under standard conditions is 0.63 W/mK. The simulations also indicate that the initial temperature and pressure have significant effects on the thermal behavior of the protein.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Ke Xu, Yongchao Hao, Ting Liang, Penghua Ying, Jianbin Xu, Jianyang Wu, Zheyong Fan
Summary: We propose an approach that accurately predicts the heat conductivity of liquid water. By developing an accurate machine-learned potential and combining different methods, we achieve excellent agreement with experimental results under various conditions and temperatures.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Dan Tan, Morten Willatzen, Johan Christensen
Summary: Structuring graphene can enhance or alter its electronic, optical, and thermal properties. One approach is to punch holes in graphene to form antidot lattices, which transforms it from a semimetal to a semiconductor. In this study, we grow h-BN nanorings on graphene to reduce thermal conductivity. Through simulations, we find that thinner nanorings lead to significantly reduced thermal conductivities by 76% compared to graphene. Additionally, we discuss how an applied electric field can break crystal symmetry and enable directionally tunable thermal transport, providing exciting possibilities to reduce thermal dissipation and enhance other properties.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Polymer Science
Tannaz Alamfard, Tommy Lorenz, Cornelia Breitkopf
Summary: The thermal conductivities of sulfur crosslinked polybutadiene were studied using equilibrium molecular dynamic (EMD) simulations, focusing on the relationship between thermal conductivities and heat flux autocorrelation functions. The Green-Kubo method was applied to calculate thermal conductivities, and LAMMPS software and the OPLS-UA force field from Moltemplate software were used in the simulations. The influence of uniform and random distributions of sulfur on thermal conductivities was investigated, as well as the effect of crosslinking degree. The results showed that the distribution of crosslinkers significantly affected the thermal conductivity, and a random distribution of sulfur enhanced the thermal conductivity.
Article
Biochemistry & Molecular Biology
Shenshen Li, Qiaoli Li, Jijun Xiao
Summary: The interfacial interactions and thermal conductivity between the binder and matrix explosive were investigated in PBXs. Molecular dynamics simulations and reverse non-equilibrium molecular dynamics simulations were performed to analyze the hydrogen bonding interactions and thermal conductivity. The results showed that increasing the contact area between the matrix explosive and binder can reduce the sensitivity of PBXs.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Kaili Yin, Liping Shi, Xiaoliang Ma, Yesheng Zhong, Mingwei Li, Xiaodong He
Summary: This study evaluates the accuracy of Tersoff, MEAM, and GW potentials in describing the thermal transport of SiC, and investigates the thermal conductivity of 3C/4H-SiC nanowires using non-equilibrium molecular dynamics simulations. The results show that the thermal conductivity of the nanowires increases and then saturates as the length varies, exhibiting a size effect. Additionally, there is a minimum thermal conductivity for a certain period length of the nanowires, and the thermal conductivity weakly depends on the gradient period lengths and the ratio of 3C/4H. Furthermore, the thermal conductivity decreases continuously from compressive strain to tensile strain, suggesting potential applications in advanced thermoelectric devices.
Article
Materials Science, Ceramics
Yun Fan, Qi Wu, Yun Yao, Jiemin Wang, Juanli Zhao, Bin Liu
Summary: This study investigates the temperature-dependent structural and mechanical/thermal property evolution of multicomponent rare-earth zirconates. Molecular dynamics simulations are used to reproduce the experimental results. It is found that with increasing temperature, the polyhedrons deform more, resulting in reduced mechanical properties and thermal conductivities. The multicomponent design at the Zr-site is suggested to be important in the design of thermal barrier coatings using pyrochlores.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Physics, Applied
Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, Taku Ohara
Summary: This study investigates the reliable computation of heat flux for systems with constraint or rigid body dynamics using the centroid atomic stress form, demonstrating its effectiveness in flexible, semi-flexible, and rigid water models. The contribution of constraint forces to heat flux and thermal conductivity is found to be small but non-negligible, with the centroid formulation producing correct results compared to the original group formulation.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
J. Zamora, T. Bautista, N. S. Portillo-Velez, A. Reyes-Montero, H. Pfeiffer, F. Sanchez-Ochoa, H. A. Lara-Garcia
Summary: Experimental and DFT studies were conducted on the structural, magnetic, and optical properties of RFeO3 perovskites. The perovskites exhibited an orthorhombic crystal structure and weak ferromagnetic behavior. They were confirmed to be semiconductors with a bandgap of approximately 2.1 eV.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xianxiang Lv, Jing Jin, Weiguang Yang
Summary: By depositing TiN and TiO2 surface layers on AlSi films, the electrochemical performance of silicon-based anodes can be significantly improved, suppressing volume expansion and promoting the formation of a stable SEI layer.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Sharafat Ali, Haider Ali, Syedul Hasnain Bakhtiar, Sajjad Ali, Muhammad Zahid, Ahmed Ismail, Pir Muhammad Ismail, Amir Zada, Imran Khan, Huahai Shen, Rizwan Ullah, Habib Khan, Mohamed Bououdina, Xiaoqiang Wu, Fazal Raziq, Liang Qiao
Summary: The construction and optimization of redox-heterojunctions using a bifunctional phosphate as an electron-bridge demonstrated significant improvements in photo catalytic activity, including enhanced dispersion, reduced interfacial migration resistance, and increased abundance of active-sites.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ren-Ni Luan, Na Xu, Chao-Ran Li, Zhi-Jie Zhang, Yu-Sheng Zhang, Jun Nan, Shu-Tao Wang, Yong-Ming Chai, Bin Dong
Summary: Extensive research has revealed that oxygen evolution reaction (OER) in alkaline conditions involves dynamic surface restructuring. The development and design of sulfide/oxide pre-catalysts can reasonably adjust the composition and structure after surface reconstruction, which is crucial for OER. This study utilized a simple two-step hydrothermal method to achieve in situ S leaching and doping, inducing the composition change and structure reconstruction of CoFe oxides. The transformed FeOOH and CoOOH exhibited excellent OER activity and could be easily mass-produced using low-cost iron based materials and simple methods.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jun'an Lai, Daofu Wu, Peng He, Kang An, Yijia Wang, Peng Feng, WeiWei Chen, Zixian Wang, Linfeng Guo, Xiaosheng Tang
Summary: Zero-dimensional organic-inorganic metal halides (OMHs) are gaining attention in the fabrication of light-emitting diodes due to their broad emission band and high photoluminescence quantum yield. This work synthesized a zero-dimensional organic tetraphenylphosphonium bismuth chloride (TBC) that showed efficient blue light emission, with the emission mechanism attributed to the transition of Bi3+ ions. White light-emitting diodes (WLEDs) were fabricated using TBC, along with green-emitting and red-emitting single crystals, achieving single-component white emissions. These findings demonstrate the different emission mechanism of ns2 ions-based OMHs and highlight the potential of bismuth-based OMHs in WLEDs applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xuewei Liang, Yunhai Su, Taisen Yang, Zhiyong Dai, Yingdi Wang, Xingping Yong
Summary: The revolutionary design concept of high-entropy alloys has brought new opportunities and challenges to the development of advanced metal materials. In this work, AlCrCuFe2NiTix high-entropy flux cored wires were prepared by combining the design idea of a high-entropy alloy with the characteristics of flux cored wire. AlCr-CuFe2NiTix high-entropy surfacing alloys were prepared using gas metal arc welding technology. The wear properties of the alloys were analyzed, and the phase composition, microstructure, strengthening mechanism, and wear mechanism were discussed. The results show that the alloys exhibit a dendritic microstructure with BCC/B2 + FCC phases. Increasing Ti content leads to the precipitation of Laves phase. The alloys show improved microhardness and wear resistance due to the precipitation of coherent B2 and Laves phases. However, excessive Ti addition results in the increase of Laves phase and reduced wear resistance of the alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
M. Vadivel, M. Senthil Pandian, P. Ramasamy, Qiang Jing, Bo Liu
Summary: This work presents the enhanced photocatalytic and electrochemical performance of g-C3N4 assisted PAA on CoFe2O4 ternary nanocomposites. The incorporation of PAA and g-C3N4 improves the separation efficiency of photogenerated charge carriers, resulting in superior photocatalytic degradation and high specific capacitance values.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Vibhu T. Sivanandan, Ramany Revathy, Arun S. Prasad
Summary: In this study, pure and doped cobalt ferrite nanoparticles were prepared using the sol-gel auto-combustion method with the aid of lemon juice as eco-fuel. The crystal structure, lattice parameter, crystallite size, microstrain, optical parameters, and room temperature magnetic properties of the samples were analyzed. The effect of doping on the magnetic properties was also investigated.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qing Guo, Bowen Zhang, Benzhe Sun, Yang Qi
Summary: This study prepared ZnO films with various nonpolar preferred orientations using conventional chemical bath deposition method and characterized their growth process and mechanism. It was found that the type and concentration of nitrate could control the preferred orientation and surface roughness of ZnO films. Additionally, ZnO films with different preferred orientations exhibited different optical properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Chong Zhang, Yan Liu, Zhaoyan Wang, Hang Yang
Summary: In this study, six bimetallic FeCo particles were synthesized via the hydrothermal method at different Fe:Co ratios. The Fe:Co ratio not only modulates the composition of the particles but also influences their structure and magnetic properties. The FeCo alloys showed a transformation from an Fe-based structure to a Co-based structure with increasing Co content. The Fe:Co ratio of 1:1 and 3:1 resulted in particles with the highest and lowest saturation magnetization, respectively.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jianning Zhang, Jing Li, Yiren Wang, Xiaodong Mao, Yong Jiang
Summary: We conducted a study on the formation of ultra-fine Y-Ti-Ta-O nano-oxides in Ta+B micro-alloyed 13CrWTi-ODS alloys using electron microscopy and first-principles calculations. The Y-Ti-Ta-O nano-oxides were found to be mainly Y2(Ti,Ta)2O7, with an average size of 7 nm and a number density of 6.8 x 1023 m-3. Excess boron was found to enhance the adhesion of some low-sigma grain boundaries but weaken the Fe/Y2Ti2O7 interface, while excess tantalum enhanced the Fe/Y2Ti2O7 interface but caused serious degradation of grain boundaries.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Yirong Fang, Pei Cheng, Hang Yuan, Hao Zhao, Lishu Zhang
Summary: A new composite system of nitrogen-doped reduced graphene oxide and black phosphorus quantum dots has been developed for tumor therapy, showing improved electrochemical properties and stability. The system generates hydrogen peroxide and hydroxyl radical to effectively kill tumor cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xiufang Qin, Yuanli Ma, Hui Zhang, Ting Zhang, Fang Wang, Xiaohong Xu
Summary: The structure and magnetism of cobalt ferrites after Mn2+-Tb3+ co-doping were studied. Co-doped samples exhibited cubic spinel structure and spherical shape of ferrite nanoparticles. The redistribution of Co2+ and Fe3+ ions between octahedral and tetrahedral sites was observed due to Mn2+-Tb3+ co-doping. The coercivity and magnetization saturation of co-doped samples were significantly improved, leading to a maximum energy product that is 190% higher than that of the un-doped sample.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ho Yeon Lee, Wonjong Yu, Yoon Ho Lee
Summary: Recently, there has been an increasing interest in developing ultra-fine nanostructured electrodes with extensive reaction areas to enhance the performance and low-temperature operation of solid oxide fuel cells. The use of a refined approach involving co-sputtering metal alloys and oxide targets has demonstrated the feasibility of nano-columnar structures in perovskite-based electrodes, expanding the temperature range of thin film electrodes. This study systematically examines the effects of chamber pressure control in the co-sputtering process and identifies the intricate relationship between sputtering pressure and film structure. By fine-tuning the columnar growth in the electrode, significant improvements in performance and thermo-mechanical properties were achieved, resulting in high-performance all-sputtered solid oxide fuel cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qianyun Bai, Xiaoxiao Yan, Da Liu, Kang Xiang, Xin Tu, Yanhui Guo, Renbing Wu
Summary: This study proposes a simple method to develop a non-precious transition metal-based electrocatalyst with high catalytic activity and robustness for the hydrogen evolution reaction. The as-synthesized electrode exhibits a low overpotential and high current density, indicating its potential in energy conversion.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)