Article
Thermodynamics
Yixuan Xue, Harold S. Park, Jin-Wu Jiang
Summary: In this study, we demonstrate that the interfacial thermal resistance in graphene/fullerene/graphene sandwiches can be switchable and show a step-like change by varying the number of fullerenes. This switchable phenomenon is achieved by a structural transition between the graphene layers. The study also shows that mechanical strain or temperature variation can achieve the same switchable effect. This work highlights the potential application of sandwich-like nanoscale heterostructures in switchable thermal devices.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Physical
Wenfu Situ, Harvey A. Zambrano, Jens Honore Walther
Summary: This study calibrates the force fields between copper, water, and air based on experimental parameters and investigates the effect of air on Kapitza resistance using nonequilibrium molecular dynamics simulations. The results show that the presence of an air layer reduces water's ordering at the copper-water interface and increases the Kapitza resistance. Higher pressures induce highly-ordered water layers, promoting phonon transport and reducing the Kapitza resistance. The study also proposes a simple model for the effective Kapitza resistance that considers a thin air layer at the solid-liquid interface.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
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
Thermodynamics
O. Farzadian, F. Yousefi, C. Spitas, K. Kostas
Summary: In this study, non-equilibrium molecular dynamics simulations were used to investigate phonon heat transport in a two-dimensional superlattice with equal-sized domains of graphene and phagraphene. It was found that the minimum thermal conductivity occurred at a superlattice period of 12.85 nm for ribbons, with a value of 155 W/mK. The minimum thermal conductivity of graphene-phagraphene superlattices is approximately 5% of pure graphene thermal conductivity and 50% of phagraphene thermal conductivity.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Thermodynamics
Haiyang Li, Jun Wang, Guodong Xia
Summary: This paper studies the mechanism of heat transfer through solid-liquid interfaces. It is found that the interfacial heat transfer can be enhanced by increasing interfacial coupling strength or introducing nanostructured surfaces. The underlying mechanism of the interfacial thermal transport is analyzed based on various calculation results.
JOURNAL OF THERMAL SCIENCE
(2022)
Article
Chemistry, Physical
Wenxiang Liu, Yongqiang Wu, Yang Hong, Bo Hou, Jingchao Zhang, Yanan Yue
Summary: It was found that twisting angles have a periodic effect on the interfacial thermal resistance in bilayer graphene, with the smallest values occurring at angles starting from 0 degrees and the largest values occurring at angles starting from 30 degrees. The phonon density of states and radial distribution functions were calculated to explain the results, and the effects of temperature and tensile strains on thermal resistance were also studied.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Yange Zhang, Jingdan Zhang, Xiangyan Li, Yichun Xu, Xuebang Wu, Junfeng Yang, Xianping Wang
Summary: The interaction between liquid Pb and irradiation defects at the structural materials/liquid metal interface plays a crucial role in understanding the irradiation-enhanced corrosion of structural materials in nuclear systems. Molecular dynamics simulations were employed to investigate the primary damage on iron surfaces and the characteristics of the irradiated Fe/Pb solid-liquid interfaces. It was found that vacancy clusters are dominant on the surfaces, with vacancy loops appearing more frequently under Fe(110) surface compared to Fe(100) surface under Fe particle irradiation. Liquid Pb can facilitate the migration of irradiation damages, particularly vacancies, to the surface, which in turn promotes the corrosion of Pb on the Fe surface by forming bonds with Pb atoms. The transport properties of Pb atoms near the interface exhibit anisotropy due to the different structural symmetry of the Fe/Pb interfaces.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Francesco Maria Bellussi, Carlos Saenz Ezquerro, Manuel Laspalas, Agustin Chiminelli
Summary: The interfacial characteristics of graphene-based polymer nanocomposites were studied using a molecular dynamics approach, revealing the significant role of oxidation degree in influencing the studied properties of the interfacial region. The interaction energy between different polymer matrices and graphene fillers varied based on the polarity of the polymer matrix molecules and the Coulombic component contribution.
Article
Chemistry, Physical
Hiroki Matsubara, Donatas Surblys, Yunhao Bao, Taku Ohara
Summary: In this study, non-equilibrium molecular dynamics simulation was used to investigate the effect of surfactants on interfacial thermal transport at solid-liquid interfaces. It was found that interfacial thermal resistance can be minimized by optimizing the vibrational characteristics of surfactant molecules.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Yoshitaka Ueki, Satoshi Matsuo, Masahiko Shibahara
Summary: This study investigated the influence of nanotextured surface geometry on the interfacial thermal resistance (ITR) between hydrophilic solid walls and water/ice using molecular dynamics simulations. The results showed that narrower nanostructure gaps led to decreased ITR. Particularly, when H2O molecules were in the crystal form, the local ITR significantly increased.
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2022)
Article
Thermodynamics
Haiyang Li, Jun Wang, Guodong Xia
Summary: In this study, the phenomenon of negative differential thermal resistance effect is observed in a solid-liquid-solid sandwiched system with a nanostructured cold surface. Non-equilibrium molecular dynamics simulations reveal that the heat flux initially increases with temperature bias for low temperature bias, but decreases counter-intuitively for high temperature bias. The negative differential thermal resistance effect at high temperature bias is attributed to the suppressed solid-liquid interfacial thermal conductance with decreasing temperature, as analyzed based on interfacial thermal resistance and density depletion length at the solid-liquid interface.
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2023)
Article
Engineering, Chemical
Weizhong Zheng, Weizhen Sun, Ling Zhao, Feng Qian
Summary: The study analyzed the molecular dynamics of 1-methylimidazole in hydrophobic silica nanopores, finding that the mass density of confined MeIm exhibits layering but the charge density does not. Smaller pore sizes lead to slower reorientation dynamics and translational diffusion of MeIm. Furthermore, differences in diffusion coefficients between parallel and perpendicular directions decrease with increasing pore size.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Mechanics
Ivan V. Vorontsov, Sergey A. Chivilikhin, Igor Y. Popov
Summary: A molecular dynamics-based model is proposed for describing the shape of nanobubbles on the liquid-solid interface, with results in good agreement with experimental AFM measurements. The study investigates nanobubbles in water and in oil, considering their evolution, movement, and interactions. Furthermore, it explores the impact of various external factors and internal characteristics on the evolution and behavior of nanobubbles.
Article
Thermodynamics
Isaac M. Felix, Luiz Felipe C. Pereira
Summary: Semiconductor superlattices play a significant role in modern electronic devices, and the phonon heat transport is an important mechanism in this class of materials. This study reveals that coherent heat transport is suppressed for higher generations of quasiperiodic superlattices, leading to a decrease in thermal conductivity.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Emma E. Shuttleworth, Rui F. G. Apostolo, Philip J. Camp, John M. Conner, Barry Harrison, Frances Jack, Joan Clark-Nicolas
Summary: Molecular dynamics simulations are used to investigate the interfacial properties of molecules related to flavours of Scotch whisky. The simulation approach is validated for ethanol/water solutions and then extended to include flavour molecules ranging from hydrophobic to hydrophilic. The focus is to understand whether the molecules accumulate at the liquid-vapour interface and how this excess depends on ethanol content, which is important for flavour perception and the development of low-alcohol spirits.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Thermodynamics
Shuo Jin, Zhongwei Zhang, Yangyu Guo, Jie Chen, Masahiro Nomura, Sebastian Volz
Summary: By combining molecular dynamics simulations and machine learning techniques, this study systematically investigates the optimization of interfacial thermal transport in Si/Ge heterostructures through interfacial nanostructuring. The results show that the interfacial thermal resistance significantly depends on interfacial nanostructures, providing diverse guidance for optimization.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Jia He, Yanxiao Hu, Dengfeng Li, Jie Chen
Summary: The study shows that fluorination and chlorination can stabilize alpha'-borophene and maintain its semiconductor nature. When hydrogen is replaced with fluorine or chlorine, a significant reduction in thermal conductivity is observed, attributed to the weakening of B-B bonds and softening of phonon modes. As a result, chlorinated alpha'-borophene exhibits a high thermoelectric figure of merit along the armchair direction at 300 K.
Article
Physics, Multidisciplinary
Cuiqian Yu, Yulou Ouyang, Jie Chen
Summary: The study demonstrates that specific structural configurations and mechanism designs in multilayer structures can significantly enhance thermal transport, including the influence of coherent and incoherent phonon transport synergistic effects. Tuning the wave-particle duality of phonons can improve effective thermal conductivity, providing a new approach for enhancing thermal management in devices with densely packed interfaces.
FRONTIERS OF 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.
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
Materials Science, Multidisciplinary
Shuang Lu, Weijun Ren, Jia He, Cuiqian Yu, Pengfei Jiang, Jie Chen
Summary: Introduced the importance of crystal symmetry in thermal transport in solids, focusing on the case of inversion symmetry breaking in monolayer Ta2CS2 that abnormally enhances lattice thermal conductivity in 2D functionalized MXenes.
Article
Materials Science, Multidisciplinary
Yulou Ouyang, Cuiqian Yu, Jia He, Pengfei Jiang, Weijun Ren, Jie Chen
Summary: In this study, the machine learning potential (MLP) and molecular dynamics simulations were used to predict the thermal conductivity (kappa) and assess the effect of anharmonicity on thermal transport properties of cubic boron arsenide (BAs) and diamond. The MLP based on the matrix tensor algorithm accurately described the lattice dynamics behaviors in both materials. The phonon spectral energy density analysis showed that MLP effectively captured the anharmonicity-induced phonon mode softening and linewidth broadening. Results demonstrated that the accuracy of MLP in predicting kappa was comparable to that of density-functional theory calculations for diamond and BAs. However, high-order phonon scattering process had a significant impact on BAs, leading to the overestimation of kappa compared to experimental results. Equilibrium molecular dynamics simulations combined with MLP provided accurate predictions of kappa for both BAs and diamond. The study suggested that molecular dynamics simulation combined with MLP is a reliable and computationally efficient tool for predicting material's thermal conductivity.
