Article
Chemistry, Physical
Wenjie Huang, Junwei Che, Xuezhi Wang, Niancai Peng
Summary: In this study, the thermal transport properties of crystalline and amorphous LaMgAl11O19 were investigated using atomistic simulations. It was found that the crystalline material has a low thermal conductivity comparable to the classical 7YSZ at temperatures ranging from 300 to 1500 K, while the thermal conductivity of the amorphous material is 8-68% lower than that of the crystalline material. Further analysis revealed that the thermal conduction in the crystalline material is dominated by normal and diffuse modes, whereas the thermal conduction in the amorphous material is solely due to diffuse modes. This study provides valuable insights for designing thermal management applications based on LaMgAl11O19.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Engineering, Chemical
Jing Fan, Hao Wang, Fenhong Song, Yandong Hou, Shuangshuo Liu
Summary: The research on energy conversion and fuel transportation at a microscopic level is crucial for industrial development. In this study, the thermophysical properties of pure liquid alcohols were investigated using the NEMD method. The results showed that the thermal conductivity of alcohols matched experimental data, the contribution of convection energy transfer increased with temperature, and the contribution of intramolecular energy transfer became dominant at a certain length of linear chain molecules.
Article
Materials Science, Multidisciplinary
Yangjie Wang, Jige Chen
Summary: This study reveals a crossover of wave-packet dynamics from a phonon-dominated to a soliton-dominated state in a quasi-one-dimensional molybdenum disulfide (MoS2) sheet at high temperatures below its melting point. The anomalous energy transport exhibits a universality class with a thermal conductivity divergence exponent alpha = 2/5 at a finite length scale within 2000 nm when solitons are excited above 600 K, indicating a peculiar solitonlike contribution to thermal conduction in low-dimensional crystalline solids at high temperatures.
Article
Thermodynamics
Jose Aguiar Santos Junior, Jose Ricardo Ferreira Oliveira, Jefferson Gomes do Nascimento, Ana Paula Fernandes, Gilmar Guimaraes
Summary: This paper proposes an experimental method to simultaneously measure the thermal conductivity and thermal diffusivity of solid conductive and non-conductive materials. The method applies two different thermal models and utilizes Bayesian inference to solve the inverse problem, ultimately determining the thermal properties of the samples.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2022)
Article
Chemistry, Physical
Ziyan Hao, Linzhuo Wei, Lei Gao, Yaocen Wang, Xiaojun Bai, Xing Tong, Xiaoyu Liang, Noriharu Yodoshi, Rie Umetsu, Yoshiyuki Kawazoe, Yan Zhang, Chongde Cao
Summary: Appropriate addition of phosphorus (P) enhances the thermal stability and magnetic softness of Fe-based amorphous alloys. However, excessive P addition, especially under high heating rates, leads to an increase in coercivity and deterioration of magnetic softness. This is attributed to the fast increase of diffusion rate and delayed nucleation caused by excessive P concentration. Understanding the role of P in the nano-crystallization mechanism is crucial for designing high-performance soft magnetic Fe-based alloys with an acceptable heating rate in industry.
Article
Thermodynamics
Wenning Zhou, Zhixin Yang, Yanhui Feng, Lin Lin
Summary: The present study investigated the effect of adding Al2O3 nanoparticles on the thermophysical properties of NaCl molten salt using molecular dynamics simulations. The results demonstrated that the addition of Al2O3 nanoparticles significantly improved the thermal conductivity of the molten salt, while reducing the melting point and melting enthalpy, but increasing the specific heat capacity. The study also revealed the microscopic mechanism behind the enhancement of thermal performance by adding nanoparticles.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Aleksandr S. Fedorov, Anastasiia S. Teplinskaia
Summary: In this study, the thermal properties of silicon-based nanomaterials were analyzed using molecular dynamics calculations. The heat capacity, thermal conductivity, effusivity, diffusivity, and phonon density of states were examined in detail for different types of silicon materials. It was found that the heat capacity of these materials increased with an increase in the area of the porous inner surface and upon passivation with different ions. The thermal conductivity of the materials also depended on their porosity and could be significantly changed by passivating the inner surface with different ions. The findings provide important insights for tuning the thermal properties of new nanostructured materials.
Article
Chemistry, Physical
Nidal H. Abu-Hamdeh, Rashad A. R. Bantan, Ali Golmohammadzadeh, Davood Toghraie
Summary: This study investigates the thermal properties of water-copper nanofluid in a rectangular nanochannel with the presence of surfactant molecules using molecular dynamics simulation. It is found that adding surfactant molecules improves the thermal behavior and conductivity of the nanofluid compared to the primary nanofluid. The study also examines the impact of the amount of surfactant added on the thermal properties of the base fluid and nanofluid, showing an increase in thermal conductivity with the addition of surfactant molecules.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Junjie Chen
Summary: In this study, the effects of different doping elements on the thermal conductivity of graphene ribbons were investigated using molecular dynamics simulations. The results showed that a small number of dopant atoms can greatly change the ability of graphene ribbons to conduct heat. The contribution of optical phonons becomes larger at higher temperatures and has a significant effect on thermal conduction. In the presence of doping, the edge structure does not significantly affect thermal conductivity and the maximum density of states.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Raynol Dsouza, Liam Huber, Blazej Grabowski, Joerg Neugebauer
Summary: It is often difficult to incorporate nuclear quantum effects in atomistic simulations, but a temperature-remapping approach has been developed to accurately capture the impact of these effects on thermodynamic properties at a negligible computational cost.
Article
Chemistry, Physical
Zhong-Heng Fu, Xiang Chen, Nan Yao, Le-Geng Yu, Xin Shen, Shaochen Shi, Rui Zhang, Zhengju Sha, Shuai Feng, Yu Xia, Qiang Zhang
Summary: Ion transport in solids is critical in solid-state ionics. Nanochannels in crystals provide ion transport pathways, responsible for fast ion transport in lithium-ion conductors. Controlled synthesis of carbon nanotubes (CNTs) offers the potential to regulate nanochannels. CNTs with a 5.5 Å diameter have an ultralow Li-ion diffusion barrier of 10 meV, attributed to similar chemical environments during diffusion. The concerted diffusion of Li ions ensures high ionic conductivities of CNTs, highlighting their potential for fast Li-ion transport and designing solid materials with high ionic conductivities.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Dan Wu, Yu Wu, Ge Huang, Min Zhong
Summary: Due to the reliance on resonance properties, many metamaterial sensors cannot be widely used to measure the stationary thermal properties of Xuan paper samples in a wide frequency range. In this study, a metamaterial sensor with smooth transmission performance in the operating frequency band was designed and fabricated. Experimental results show that the metamaterial sensor can effectively measure the thermal properties of Xuan paper samples.
Article
Chemistry, Physical
Wanqiang Liu, Fan Yang, Yuanda Zhang, Hu Zhou
Summary: This study simulated the heat conduction of binary liquid organic mixtures and found that the deviation between the thermal conductivity calculated at different weight fractions and the experimental values is less than 9.3%. The results revealed that thermal energy is mainly transferred through Coulomb interaction, kinetic energy, and torsion angle.
MOLECULAR SIMULATION
(2021)
Article
Multidisciplinary Sciences
Qinshu Li, Fang Liu, Song Hu, Houfu Song, Susu Yang, Hailing Jiang, Tao Wang, Yee Kan Koh, Changying Zhao, Feiyu Kang, Junqiao Wu, Xiaokun Gu, Bo Sun, Xinqiang Wang
Summary: This study reveals that even for materials with similar Debye temperatures, a significant portion of phonons can transport inelastically across interfaces at high temperatures, greatly enhancing the interface thermal conductance. The sharpness of the interface strongly affects the phonon transport process. These findings provide new insights and opportunities for engineering interface thermal conductance in microelectronics materials.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Abdusalam Alkhwaji, Salem Elbahloul, Mohd Zulkifly Abdullah, Khairil Fadzli Bin Abu Bakar
Summary: Water is the most commonly used fluid in heat transfer applications, and estimating its thermal properties efficiently and reliably is important. This study proposes using molecular dynamic simulations to calculate water thermal properties, which can be used as an effective and relatively cheap tool to investigate thermal and dynamic properties of working fluids in thermofluid design. Experimental results show that simulated values are close to reliable published values, indicating the usefulness of molecular dynamics simulations.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Multidisciplinary Sciences
Jiaxin Li, Ying Li, Pei-Chao Cao, Minghong Qi, Xu Zheng, Yu-Gui Peng, Baowen Li, Xue-Feng Zhu, Andrea Alu, Hongsheng Chen, Cheng-Wei Qiu
Summary: The reciprocity principle governs the symmetry in transmission of electromagnetic and acoustic waves, as well as the diffusion of heat. Recent interest in materials with time-modulated properties has shown efficient breaking of reciprocity for various forms of diffusion. However, time modulation may not be a viable approach to break thermal reciprocity. Our theoretical framework and experimental demonstration highlight the generally preserved nature of thermal reciprocity in dynamic materials.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Gazendra Shakya, Tao Yang, Yu Gao, Apresio K. Fajrial, Baowen Li, Massimo Ruzzene, Mark A. Borden, Xiaoyun Ding
Summary: This study demonstrates the manipulation of internal structure of disk-in-sphere endoskeletal droplets using acoustic wave. The authors developed a model to investigate the physical mechanisms behind this phenomenon and found that the disk orientation can be adjusted reversibly with the frequency of the acoustic driving. This dynamic behavior may provide a pathway for directed assembly of novel hierarchical colloidal architectures and intracellular organelles or intra-organoid structures.
NATURE COMMUNICATIONS
(2022)
Review
Physics, Multidisciplinary
Jie Chen, Xiangfan Xu, Jun Zhou, Baowen Li
Summary: Interfacial thermal resistance (ITR) is a major obstacle for heat transfer between materials, and understanding it is crucial for efficient heat dissipation in electronic and photonic devices, batteries, etc. This comprehensive review examines ITR, focusing on theoretical, computational, and experimental developments over the past 30 years. It covers fundamental theories, computational methods, and experimental tools for probing ITR, as well as challenges and opportunities in studying nanoscale and atomic scale interfaces.
REVIEWS OF MODERN PHYSICS
(2022)
Article
Physics, Applied
Weijun Ren, Jie Chen, Gang Zhang
Summary: This paper reviews the impact of twisted angle on the phonon properties and discusses the research on phonon transport behavior. It also addresses the unresolved questions and challenges in the phonon characteristics of twisted two-dimensional materials and proposes possible solutions.
APPLIED PHYSICS LETTERS
(2022)
Article
Physics, Multidisciplinary
Pengfei Jiang, Nianbei Li, Jie Chen
Summary: In this study, a kinked structure in single-layer graphene was observed through phonon wave packet simulations. The observed structure agrees well with the tanh-form solution of the soliton wave, indicating its soliton nature. Separate soliton wave packet simulations further supported this conclusion, obtaining consistent results with the phonon wave packet simulations. Our study provides a useful platform to study soliton wave transport in realistic materials.
Review
Physics, Multidisciplinary
Jie Chen, Jia He, Dongkai Pan, Xiaotian Wang, Nuo Yang, Jiaojiao Zhu, Shengyuan A. Yang, Gang Zhang
Summary: This review article presents the recent advances in emerging phonon phenomena, including the wave nature and particle nature of phonons. The article summarizes the effects of phonon coherence on thermal conductivity and the topological properties of phonons, as well as the weak coupling and high-order anharmonicity of phonons. Additionally, the article provides a brief outlook for future research directions.
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
(2022)
Article
Chemistry, Multidisciplinary
Jianhui Jiang, Shuang Lu, Yulou Ouyang, Jie Chen
Summary: This paper explores the origin of the convergence of thermal conductivity in two-dimensional materials and reveals the important role of the normal scattering process in determining the thermal conductivity of these materials.
Article
Physics, Multidisciplinary
Ming-Jun Li, Lina Yang, Deng Wang, Si-Yi Wang, Jing-Nan Tang, Yi Jiang, Jie Chen
Summary: Traditional methods cannot non-destructively and quickly detect the internal structure of pavements, so it is important to accurately and quickly predict the mechanical properties of layered pavements. In recent years, machine learning has shown great superiority in solving nonlinear problems. This paper proposes a method based on random forest regression to predict the maximum deflection and damage factor of layered pavements under instantaneous large impact using the deflection basin parameters obtained from falling weight deflection testing. The prediction results have high consistency with finite element simulation results, indicating the potential of this method in non-destructive evaluation of pavement structure.
Editorial Material
Chemistry, Multidisciplinary
Baowen Li, Jianfang Wang, Tao Deng
Article
Chemistry, Multidisciplinary
Brendan McBennett, Albert Beardo, Emma E. Nelson, Begon Abad, Travis D. Frazer, Amitava Adak, Yuka Esashi, Baowen Li, Henry C. Kapteyn, Margaret M. Murnane, Joshua L. Knobloch
Summary: Nanostructuring allows control over heat flow in semiconductors, but bulk models are limited by boundary effects and first-principles calculations are computationally expensive. We use extreme ultraviolet beams to study phonon transport in a nanostructured silicon metalattice and observe reduced thermal conductivity. We develop a predictive theory that explains this behavior based on nanoscale confinement effects.
Article
Materials Science, Multidisciplinary
Wei-Jun Ren, Shuang Lu, Cui-Qian Yu, Jia He, Jie Chen
Summary: The carbon honeycomb structure has both high in-plane thermal conductivity and high axial thermal conductivity, which is robust to structural disorder. This study suggests that the carbon honeycomb structure has unique advantages to serve as a thermal management material.
Article
Physics, Multidisciplinary
Jian-Hui Jiang, Shuang Lu, Jie Chen
Summary: The rise of artificial microstructures has allowed for the modulation of various waves, including light, sound, and heat. In this study, we propose an atomic level triangular structure in single-layer graphene to achieve the phonon focusing effect. Our simulation results demonstrate that the height of the triangular structure can control multiple features related to the phonon focusing effect in the positive incident direction. Additionally, a distinct focusing pattern and enhanced energy transmission coefficient are observed in the reverse incident direction. Fourier transform analysis provides insights into the mode conversion physics of the phonon wave packet.
CHINESE PHYSICS LETTERS
(2023)
Article
Physics, Applied
Weijun Ren, Shuang Lu, Cuiqian Yu, Jia He, Zhongwei Zhang, Jie Chen, Gang Zhang
Summary: In this study, non-equilibrium molecular dynamics simulations were used to investigate the in-plane thermal conductivity of graphene/hexagonal boron nitride (h-BN) moire superlattices. It was found that the in-plane thermal conductivity decreases monotonically with increasing interlayer rotation angle within a small range. The atomic stress amplitude exhibits a periodic distribution corresponding to the structural moire pattern. The analysis at the atomic level revealed a competition between the magnitude and directional change of the in-plane heat flow, with the directional change playing a dominant role in determining the in-plane thermal conductivity. The decreasing trend of in-plane thermal conductivity at small rotation angles was explained by the reduced low-frequency phonon transmission and the blue shift of the transmission peak.
APPLIED PHYSICS REVIEWS
(2023)
Article
Materials Science, Multidisciplinary
Zhongwei Zhang, Yangyu Guo, Marc Bescond, Masahiro Nomura, Sebastian Volz, Jie Chen
Summary: In this paper, a theoretical model for exploring phonon coherence based on spectroscopy is proposed and validated using Brillouin light scattering data and molecular dynamic simulations. The model shows that confined modes exhibit wavelike behavior with a higher ratio of coherence time to lifetime. The spectroscopy data also demonstrates the dependence of phonon coherence on system size. The proposed model allows for reassessing conventional spectroscopy data to obtain coherence times, which are crucial for understanding and estimating phonon characteristics and heat transport in solids.
Article
Materials Science, Multidisciplinary
Cuiqian Yu, Shuyue Shan, Shuang Lu, Zhongwei Zhang, Jie Chen
Summary: Through molecular dynamics simulations, the fundamental characteristics of second sound are explored in a transient heat conduction modeling in single-layer and multilayer graphene and graphite. The results demonstrate that second sound can carry more heat energy and maintain for a longer lifetime than ballistic pulse. The effects of thickness and temperature on second sound propagation are also investigated.
Article
Physics, Multidisciplinary
Tinggui Chen, Baizhan Xia, Dejie Yu, Chuanxing Bi
Summary: This study proposes a gradient phononic crystal structure for enhanced acoustic sensing. By breaking the symmetry of the PC structure, topologically protected edge states are introduced, resulting in topological acoustic rainbow trapping. The robustness and enhancement properties are verified numerically and experimentally.
