Article
Chemistry, Physical
Haoqiang Guan, Qiaoming Su, Ruijin Wang, Lizhong Huang, Chun Shao, Zefei Zhu
Summary: It is found that adding nanoparticles to a base fluid can enhance the thermal conductivity of nanofluids, but the mechanism is unclear for hybrid nanofluids with nanoparticles composed of multiple materials. This study explores the microscopic mechanism behind the enhancement in thermal conductivity of hybrid nanofluids. Molecular dynamics simulations were used to estimate the thermal conductivity and diffusion coefficient of Cu-Ag/Ar hybrid nanofluid. The results show that Cu-Ag 50%/Ar hybrid nanofluid has the highest improvement in thermal conductivity compared to liquid Ar.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Thermodynamics
Mahdi Ghasemi, Mohammadreza Niknejadi, Davood Toghraie
Summary: The addition of CuO nanoparticles into water increases the thermal conductivity of nanofluid, with larger nanoparticle size leading to higher thermal conductivity and faster phase transition.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2021)
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
Chemistry, Physical
Qibing Yu, Ameer A. Alameri, As'ad Alizadeh, Maboud Hekmatifar, Mohsin O. AL-Khafaji, Kianoush Ramezani Shabolaghi, Nafis Ahmad, A. M. Alshehri, Navid Nassajpour-Esfahani, Davood Toghraie, Salema K. Hadrawi
Summary: This study investigated the thermal properties of water-copper nanofluids with or without surfactant molecules in a rectangular nanochannel using molecular dynamics simulation. The results showed that decreasing the wall temperature and increasing the size of copper nanoparticles led to a decrease in thermal conductivity and an increase in heat flux. Therefore, these findings are significant for enhancing the efficiency of thermal industries.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
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
Chemistry, Physical
Nidal H. Abu-Hamdeh, Eydhah Almatrafi, M. Hekmatifar, D. Toghraie, Ali Golmohammadzadeh
Summary: This simulation work investigates the influence of barrier size on the thermal behavior of Ar/Cu nanofluid, showing that increasing barrier height leads to higher atomic density and affects thermal conductivity.
JOURNAL OF MOLECULAR LIQUIDS
(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
Yunhong Shi, Awatef Abidi, Yacine Khetib, Long Zhang, Mohsen Sharifpur, Goshtasp Cheraghian
Summary: In this study, Molecular Dynamics (MD) is used to investigate the atomic and thermal performance of H2O/Fe nanofluid by inserting Fe nanoparticles with various shapes into H2O molecules. The results show that spherical nanoparticles have a significant impact on the behavior of the nanofluid.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Liu Cui, Qingsheng Yu, Gaosheng Wei, Xiaoze Du
Summary: The addition of nanoparticles to molten salt can enhance its thermal conductivity for thermal energy storage in concentrating solar power plants. Molecular dynamics simulations show that Al2O3 nanoparticles improve the thermal conductivity of solar salt, although not as significantly as SiO2 nanoparticles. New insights into the heat conduction mechanisms of molten salt-based nanofluids are provided, emphasizing the role of atom motions and interactions in the nanoparticles rather than the base fluid.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
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
Engineering, Multidisciplinary
Lei Quan, Ziyue Pan
Summary: Due to excessive energy consumption, the importance of using renewable and environmentally friendly resources, such as solar energy, is emphasized. This study utilized molecular dynamics simulation to investigate the thermal behavior of glass filled with ethylene glycol and exposed to solar radiation. The results demonstrated optimized atomic and thermal behavior of the glass under the influence of solar energy, with increased density, velocity, and heat flux.
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
(2023)
Article
Chemistry, Physical
Huaguang Li, Hamid Hassanzadeh Afrouzi, Musaddak Maher Abdul Zahra, Bashar S. Bashar, Fay Fathdal, Salema K. Hadrawi, As'ad Alizadeh, Maboud Hekmatifar, Kadhum Al-Majdi, Israa Alhani
Summary: Graphene, an important two-dimensional carbon material with high thermal conductivity, has been studied for its thermal management properties in electronic nano-components. This research investigates the thermal attributes of monolayer graphene and helical graphene, and explores the effects of nitrogen doping and hydrogenation on the thermal conductivity.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)