Article
Energy & Fuels
Gechuanqi Pan, Jing Ding, Pin Chen, Hui Yan, Yunfei Du, Duu-Jong Lee, Yutong Lu
Summary: This study investigates the size effects on thermal conductivity predictions of molten salts, finding that density and viscosity predictions are not affected by size effects, while a linear positive relationship is found in the reverse nonequilibrium molecular dynamics method. Phonon-phonon-scattering rates are identified as key factors influencing the phenomenon.
SOLAR ENERGY MATERIALS AND SOLAR CELLS
(2021)
Article
Materials Science, Multidisciplinary
Qing-Xiang Pei, Jun-Yan Guo, Ady Suwardi, Gang Zhang
Summary: In this study, the phonon interfacial thermal conductance (ITC) in Bi2Te3/Au and Bi2Te3/Cu was investigated using non-equilibrium molecular dynamics simulations. It was found that the ITC in Bi2Te3/Cu is 3-fold higher than that in Bi2Te3/Au. Both the stronger interfacial van der Waals interaction and phonon coupling were found to contribute to the higher ITC in Bi2Te3/Cu. Furthermore, the ITC of Bi2Te3/Au and Bi2Te3/Cu can be effectively tuned by mechanical strain, with a 0.04 compressive strain leading to a 120% and 62% increase in ITC, respectively.
MATERIALS TODAY PHYSICS
(2023)
Article
Thermodynamics
Zhan Liu, Xiaoyu Sun, Jialiang Xie, Xin Zhang, Junhui Li
Summary: This paper investigates the thermal conductivity of BNNS/epoxy composites and the effects of covalent and non-covalent functionalization on the thermal performance. It is found that functionalization reduces the intrinsic thermal conductivity of BNNS while enhancing the interfacial thermal conductance with epoxy. The study identifies a critical size where functionalization can improve the thermal conductivity of the composite. The results provide important theoretical guidance for the preparation of high thermal conductivity BNNS/epoxy composites.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Thermodynamics
Bing-cheng Wang, Wei Shao, Qun Cao, Zheng Cui
Summary: This paper investigates the effect of amino groups on the interfacial thermal resistance between epoxy and graphene edges using molecular dynamic simulations. It is found that active amino groups can reduce the interfacial thermal resistance, while the effect of inactive amino groups depends on their coverage rate.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
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
Materials Science, Multidisciplinary
Wei Yang, Mengtao Zhang, Kun Wang, Jian Qiao, Yun Chen, Fangyuan Sun, Kun Zheng, Yushun Zhao, Daili Feng
Summary: This study investigated the interfacial thermal resistance between different functionalized aluminas and epoxy composites using molecular dynamics, and found that aminopropyltriethoxysilane terminating with -NH2 had the best effect on reducing the interfacial thermal resistance up to 66.67%. The mechanism of interfacial thermal resistance reduction was analyzed through vibrational density of state and overlapping energy, and the effect of functionalization on interfacial heat transfer was demonstrated through local thermal analysis.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2023)
Article
Thermodynamics
Chao Li, Jie Wang, Yunhe Sheng, Lina Yang, Yu Su
Summary: In this study, the strain effect on the interfacial thermal resistance between graphene and silicon was investigated through molecular dynamics computation. It was found that the interfacial thermal resistance gradually increases with the increase of tensile strain in graphene within a certain range, mainly due to the decrease in the overlap of vibrational density of states between graphene and silicon. However, there is no monotonic increase in the interfacial thermal resistance with the overall tensile strain applied on both graphene and silicon. The results also showed that the interfacial thermal resistances under various residual tensile strains gradually decrease and converge as the compressive strain increases, and the out-of-plane motion dominates the interfacial heat conduction.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Reza Karimi Kelayeh, Ali Rajabpour, Ehsan Taheran, Yaser Bahari
Summary: In this research, the engineering of the interfacial thermal resistance of silicon/germanium heterostructure is explored by varying the content of silicon or germanium atoms at the interphase. The findings show that there is an optimal minimum value for the interfacial thermal resistance at a specific interphase length. By substituting germanium atoms with silicon atoms, the interfacial thermal resistance significantly increases, but the optimal value is still observable. The optimal interfacial thermal conductance in terms of the percentage of germanium atoms in the mixing region can be detected by altering the length of the interphase region and the samples' temperature (300 and 600 K). These findings are valuable for thermal management engineering of nanodevices, especially in nanoelectronics.
APPLIED SURFACE SCIENCE
(2023)
Article
Thermodynamics
Zhenghua Rao, Rui Bai, Kai Ye, Tian Zhou
Summary: This study utilizes molecular dynamics simulation to investigate the interfacial layer and its effects on the effective thermal conductivity (ETC) of molten salt-based nanofluids (MSBNFs). The results reveal that both the size and specie of nanoparticles affect the thickness of the outer interfacial layer, while the mass fraction is closely related to the degree of order in the interfacial layer. The ETC of MSBNFs varies with mass fraction and reaches its peak at a certain mass fraction.
CASE STUDIES IN THERMAL ENGINEERING
(2022)
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
Thermodynamics
H. L. Shi, M. R. Song, J. Yang, Q. Z. Han, Y. H. Ren, Z. T. Jiang
Summary: This study investigates the thermal conductivity and interfacial thermal conductivity of complex graphene nanoribbons with various parameters and temperatures. The results show that interfacial thermal conductivity is fundamentally important for heat transport performance, with certain factors affecting the thermal and interfacial conductivity differently. Placing polyethylene molecules at the interfaces can enhance the interfacial thermal conductivity.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2021)
Article
Materials Science, Multidisciplinary
Ahmet Emin Senturk
Summary: This study investigates the interfacial thermal resistance and mechanical properties of hybrid C3N-BC3 structure using molecular dynamics simulation. Vacancy atom types and positions significantly affect the interfacial thermal resistance and mechanical properties. Additionally, temperature and strain rate variations also influence the mechanical properties.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Physical
Liying Wang, Jiansheng Wang, Xueling Liu, Xinli Lu
Summary: The effect of variation in the Si/Al interface structure on thermal properties is investigated using non-equilibrium molecular dynamics method. Two approaches are used to manipulate the interface structure, leading to changes in atomic surface density. The results show that high atomic surface density improves heat transport. The internal mechanism of thermal resistance change is explored, and it is found that smaller grain boundary energies and larger overlap of phonon spectral parameters correspond to structures with high atomic surface density. Additionally, changing the degree of interface defects has a larger effect on interfacial thermal resistance.
MOLECULAR SIMULATION
(2023)
Article
Materials Science, Multidisciplinary
Ahmet Emin Senturk
Summary: The mechanical properties and interfacial thermal resistance of hybrid BC6N-BC2N structure were investigated. Different vacancy atom types had dramatic effects on the properties. Vacancy defects at the interface increased the interfacial thermal resistance, with C atom vacancies having the highest effect. Vacancy defects along the interface had greater influence on the interfacial thermal resistance than those throughout the structure. The mechanical properties of the hybrid structure were also affected by strain rates and temperatures, with higher temperature and lower strain rate having more pronounced effects. The concentration of defects was found to reduce the mechanical properties, with C atom vacancies having the most significant impact.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Physical
Zhao-Xia Qu, Jin-Wu Jiang
Summary: The presence of bubbles has a considerable impact on reducing the interfacial thermal conductance of van der Waals layered structures, with nanobubbles potentially resulting in a reduction of up to 53%.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Applied
Zhi Liang, Pawel Keblinski
APPLIED PHYSICS LETTERS
(2015)
Article
Thermodynamics
Zhi Liang, Thierry Biben, Pawel Keblinski
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2017)
Article
Physics, Applied
Zhi Liang, Ming Hu
JOURNAL OF APPLIED PHYSICS
(2018)
Article
Physics, Applied
Zhi Liang, William Evans, Tapan Desai, Pawel Keblinski
APPLIED PHYSICS LETTERS
(2013)
Article
Physics, Fluids & Plasmas
Zhi Liang, William Evans, Pawel Keblinski
Article
Physics, Multidisciplinary
Zhi Liang, Kiran Sasikumar, Pawel Keblinski
PHYSICAL REVIEW LETTERS
(2014)
Article
Thermodynamics
Zhi Liang, Anirban Chandra, Eric Bird, Pawel Keblinski
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2020)
Article
Chemistry, Physical
Eric Bird, Jesus Gutierrez Plascencia, Zhi Liang
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Mechanics
Eric Bird, Jun Zhou, Zhi Liang
Article
Physics, Fluids & Plasmas
Eric Bird, Eric Smith, Zhi Liang
Summary: The study investigates the coalescence of nitrogen nanobubbles in water using molecular dynamics simulations and theoretical analysis, showing a consistent relationship between theoretical models and simulation results. The significant Laplace pressure in model nanobubbles results in a diameter ratio of fully merged nanobubbles to daughter nanobubbles of root 2, explaining the discrete distribution of nanobubble sizes in water. Gas expansion and heat transfer lead to temperature fluctuations during coalescence, with the coalescence dynamics being identified as in the crossover regime where viscous stress and inertial stress in the surrounding liquid do not dominate.
PHYSICAL REVIEW FLUIDS
(2021)
Article
Mechanics
Eric Bird, Zhi Liang
Summary: The aggregation of fine or ultrafine particles in liquid due to the nanobubble bridging capillary force is a critical process in many industrial applications. This study uses molecular dynamics simulations to verify the accuracy of a capillary force model in predicting the geometry and force of nanobubble bridges. The results show that the model gives good predictions for both concave and convex bridges.
Article
Thermodynamics
Jesus Gutierrez Plascencia, Eric Bird, Zhi Liang
Summary: The study demonstrates that the temperature jump on the liquid droplet surface is mainly affected by interfacial heat conduction, while the vapor density near the liquid-gas interface is determined by evaporation. The expressions for interfacial thermal and mass transfer resistance can be used to formulate boundary conditions on the droplet surface.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Physics, Fluids & Plasmas
Eric Bird, Zhi Liang
Article
Physics, Fluids & Plasmas
Eric Bird, Zhi Liang