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
Materials Science, Multidisciplinary
Guangzhao Qin, Jianzhou Lin, Huimin Wang, Jianjun Hu, Zhenzhen Qin, Ming Hu
Summary: A comparative study of thermal transport between monolayer C3N and graphene was performed, revealing anomalous temperature dependence and strain-induced enhancement of thermal conductivity in C3N. The underlying mechanism was elucidated by analyzing the electronic structures.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Physical
Deepak S. Gavali, Yoshiyuki Kawazoe, Ranjit Thapa
Summary: The ratio of C3N and graphene in multilayer heterostructures plays a significant role in defining Li-ion battery performance, with higher graphene content leading to increased specific capacity. The proposed 2D heterostructures show promise as future anode materials for LIB's, with implications for further development in the field.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Thermodynamics
Xin Wu, Qiang Han
Summary: This study investigated the thermal transport properties of pristine and defective 2D-PANI using extensive molecular dynamics simulations. The results showed that structural defects significantly reduce the lattice thermal conductivity of 2D-PANI, and this reduction follows a low-power law with defect concentration. The differences in thermal conductivity weakening between vacancy and topological defects are mainly attributed to their differential effects on low-frequency out-of-plane phonons.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Thermodynamics
Feng Liu, Yuan Zhu, Ruoyu Wu, Rui Zou, Shengbing Zhou, Huiming Ning, Ning Hu, Cheng Yan
Summary: This study explored the interfacial thermal energy transport ability of graphene/hexagonal boron nitride heterostructure with different symmetric tilt grain boundaries at the interface using molecular dynamics simulations. The effects of tilt angle and interface atomic connection type on the interfacial thermal conductance were considered. The results showed that the symmetric tilt grain boundaries reduced the interfacial thermal conductance of the heterostructure by decreasing the overlap of in-plane phonon density of states of atoms near the interface. It was also observed that Model II had superior interfacial thermal energy transport ability compared to Model I, with little influence of symmetric tilt grain boundaries on the interfacial thermal conductance at large tilt angles.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
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
Jingjing He, Zhaoyong Jiao
Summary: The bilayer MoS2/C3N and trilayer C3N/MoS2/C3N heterostructures show excellent electrochemical performances and have potential as anode materials for Lithium-ion Batteries. The MoS2/C3N heterostructure exhibits good structural stability and electrical conductivity, with a low diffusion barrier for Li ions between its layers.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Applied
Kai Ren, Yan Chen, Huasong Qin, Wenlin Feng, Gang Zhang
Summary: The bonding nature, structure stability, and interfacial thermal properties of a graphene-biphenylene in-plane heterostructure were investigated using first-principles simulations and non-equilibrium molecular dynamics calculations. The results show that the heterostructure has strong covalent bonds, high stability, and excellent interfacial thermal conductance. Furthermore, the thermal conductance exhibits an anomalous temperature dependence, resulting in increased thermal rectification ratio at higher temperatures.
APPLIED PHYSICS LETTERS
(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
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
Yuqing Zou, Qiu-Shi Ma, Zeyu Zhang, Ruihua Pu, Wenjie Zhang, Peng Suo, Kaiwen Sun, Jiaming Chen, Di Li, Hong Ma, Xian Lin, Yuxin Leng, Weimin Liu, Juan Du, Guohong Ma
Summary: Heterostructures composed of graphene and transition metal dichalcogenides (TMDs) have proven to be a promising platform for optoelectronic applications. This study reports the observation of interfacial exciton in a graphene/MoS2 heterostructure using optical pump-terahertz probe spectroscopy and transient absorption spectroscopy. A model of carrier heating and photogating effect in graphene is proposed to estimate the transferred charge. This research provides insights into the dynamics of non-equilibrium carriers at the interface of graphene-based heterostructures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Kai Ren, Huasong Qin, Huichao Liu, Yan Chen, Xiangjun Liu, Gang Zhang
Summary: This work reports on the interfacial thermal conduction (ITC) behavior in 2D heterostructures constructed using MoSSe and WSSe. It was found that the ITC in the normally connected heterostructure is almost twice as much as that in the inversely connected heterostructure. This unusual change in ITC is attributed to the bending curvature and additional discontinuity in the inversely connected heterostructure.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Jialin Li, Lizhen Wang, Yuzhong Chen, Yujie Li, Haiming Zhu, Linjun Li, Limin Tong
Summary: Interface interactions in 2D vertically stacked heterostructures are important in optoelectronic applications, and recent research has shown promising performance of photodetectors based on graphene/InSe heterostructures. However, there is still insufficient understanding of the nonlinear optical properties of graphene/InSe heterostructures. In this study, a graphene/InSe heterostructure was fabricated by mechanical exfoliation and the optically induced charge transfer between the heterostructures was investigated. The results revealed a large built-in electric field at the interface and demonstrated the potential application of the heterostructure in a mode-locked laser. This work provides deeper insights into the interface interactions and enriches the range of saturable absorbers for ultrafast photonics applications.
Article
Thermodynamics
Xin Wu, Penghua Ying, Chunlei Li, Qiang Han
Summary: The wave-particle crossover of phonon transport in graphene/2D polyaniline lateral superlattices indicates a transition in the phonon transport mechanism from the incoherent to coherent regime. The thermal conductivity of the superlattice can be widely modulated due to the high structural similarity of polyaniline to graphene, surpassing other superlattices. The increase of interface density weakens thermal conductivity by increasing phonon-interface scattering while increasing it by lowering phonon transport barriers and allowing more long-wavelength phonons to participate in the transport.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Thermodynamics
Yiling Liu, Lin Qiu, Jinlong Liu, Yanhui Feng
Summary: The thermal properties of two-dimensional materials and their heterostructures are studied using non-equilibrium molecular dynamics simulations. The interfacial thermal conductance of a diamond/graphene heterostructure is found to be influenced by the graphene layer count and temperature. The results show that a single-layer graphene heterostructure exhibits higher interfacial thermal conductance compared to a multi-layer graphene heterostructure. Higher temperature promotes phonon coupling between diamond and graphene, leading to an increase in interfacial thermal conductance. (c) 2023 Elsevier Ltd. All rights reserved.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Mechanics
Sadegh Sadeghzadeh, Mohammad Mahinzare
Summary: A nonlocal strain gradient theory (NSGT) in conjunction with the generalized differential quadrature method (GDQM) was developed to analyze the free vibration of a transversely graded nanoshell subjected to magnetic and thermal loads. The sensitivity analysis showed that higher resolution and sensitivity could be achieved with clamped boundary conditions.
MECHANICS BASED DESIGN OF STRUCTURES AND MACHINES
(2022)
Article
Energy & Fuels
Mojtaba Safdari, Sadegh Sadeghzadeh, Rouhollah Ahmadi
Summary: This study investigates the thermal management system of Lithium-ion battery using phase-change material (PCM). Different PCMs show varying performance, with polyethylene glycol enhancing the performance of BTMS and a nano-graphite-PCM composite showing positive effects on BTMS functionality.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
Fatemeh Molaei, Kasra Einalipour Eshkalak, Sadegh Sadeghzadeh, Hossein Siavoshi
Summary: This study analyzed the mechanical properties of single-layers C3N and BC3 doped with boron and nitrogen atoms, showing different effects on their performance. While adding nitrogen atoms and C3N did not significantly reduce the mechanical properties of BC3 nanosheets, it did not always increase the properties either.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Mohammad Ali Abdol, Sadegh Sadeghzadeh, Maisam Jalaly, Mohammad Mahdi Khatibi
Summary: The efficiency of a multi-layer graphene membrane in desalination process is influenced by factors like pore size and pressure. Increasing the number of layers can stop the water flow, while reducing ion concentration in the feed area helps to increase water transfer rate.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Multidisciplinary Sciences
Fatemeh Molaei, Kasra Einalipour Eshkalak, Sadegh Sadeghzadeh, Hossein Siavoshi
Summary: Carbon, nitrogen, and boron nanostructures show promise as ballistic protection materials due to their excellent mechanical properties. This study investigated the ballistic properties of C3N and BC3 nanosheets, determining their critical perforation conditions and energy absorption characteristics. The results indicate that C3N nanosheets have higher absorption energy than BC3, and in hybrid structures, C3N layers can improve the ballistic properties of BC3.
SCIENTIFIC REPORTS
(2021)
Article
Energy & Fuels
Mojtaba Safdari, Sadegh Sadeghzadeh, Rouhollah Ahmadi, Fatemeh Molaei
Summary: This study focuses on reformulating the generalized differential quadrature method for the Stefan problem in latent heat thermal storage systems. Comparison and convergence demonstrate confidence in the proposed method, with error depending on Stefan number.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Biochemical Research Methods
Ali Dadrasi, Sasan Fooladpanjeh, Kasra Einalipour Eshkalak, Sadegh Sadeghzadeh, Mohammad Reza Saeb
Summary: This study utilized Molecular Dynamics to simulate the fracture behavior of 2D graphene-like boron-carbide, investigating the effects of crack length and different geometries of crack arrestors on material properties. Results showed that circular crack arrestors had a more severe impact on fracture toughness, failure stress, and failure strain of nanosheets, while the trend of Young's modulus variation was inverse.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Materials Science, Ceramics
Abbas Moghim, Maisam Jalaly, Sadegh Sadeghzadeh
Summary: In the first stage of this work, a master nanocomposite of niobium carbide (NbC)-Cu was synthesized using a mechanically induced magnesiothermic combustion method. In the second stage, the NbC-Cu nanocomposite powder was mixed with pure copper powder to prepare Cu-based nanocomposite with different volume fractions of NbC. The final nanocomposite powder was sintered using spark plasma sintering method. The density of the nanocomposite specimens decreased with increasing NbC content, while the microhardness increased.
INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY
(2022)
Article
Energy & Fuels
Ali Malekpour, Rouhollah Ahmadi, Sadegh Sadeghzadeh
Summary: The study investigates the effectiveness of utilizing renewable energy and phase change energy storage technology to reduce energy consumption and greenhouse gas emissions in buildings, as well as the advantages of underfloor heating systems in providing comfortable heating conditions.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Energy & Fuels
Mojtaba Safdari, Rouhollah Ahmadi, Sadegh Sadeghzadeh
Summary: Optimizing the arrangement of the PCM-Air BTMS can enhance the cooling achievement of the battery pack under the NEDC. The use of different types of PCM depending on air velocity and driving distance is essential. Increasing PCM thickness and air gap appropriately can improve the battery temperature performance.
Article
Materials Science, Multidisciplinary
Mahboube Mehrabani, Mohammad Mahdi Khatibi, Sadegh Sadeghzadeh, Mohammad Reza Ashory
Summary: This study investigates the impact of different interface types on the vibrational properties of nanocapacitors using graphene and boron-nitride nano-sheets. The results show that the CB66NC interface type has the highest natural frequency and stability, making it the most comfortable interface type for nano-capacitor fabrication.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Mehrdad Roshan, Ali Reza Akbarzadeh, Sadegh Sadeghzadeh, Ali Maleki
Summary: In this study, the performance of C3N and graphene under out-of-plane loading is compared. It is found that C3N exhibits greater hysteresis and higher penetration force compared to graphene, and is 2.72% harder in the indentation test. Voronoi analysis shows that the relationship between the surface atoms and the substrate atoms is different after coating with nanomaterials.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Multidisciplinary Sciences
Mobin Safarzadeh Khosrowshahi, Mohammad Ali Abdol, Hossein Mashhadimoslem, Elnaz Khakpour, Hosein Banna Motejadded Emrooz, Sadegh Sadeghzadeh, Ahad Ghaemi
Summary: Biomass-derived porous carbons have been synthesized from celery biomass and their adsorption parameters and surface chemistry have been investigated for CO2 capture.
SCIENTIFIC REPORTS
(2022)
Article
Materials Science, Multidisciplinary
Hamidreza Hassanloo, Sadegh Sadeghzadeh, Rouhollah Ahmadi
Summary: This paper investigates the effect of different surfactants on the thermophysical properties and stability of water/ethylene glycol-graphene nanofluids. The results show that the addition of surfactants can improve the viscosity and thermal conductivity of the nanofluids, with a greater impact on the thermophysical properties than on the stability. These findings can be used to produce nanofluids with optimized performance.
MATERIALS TODAY COMMUNICATIONS
(2022)
Review
Chemistry, Multidisciplinary
Hossein Tafrishi, Sadegh Sadeghzadeh, Rouhollah Ahmadi
Summary: This paper reviewed the research progress of phase change materials (PCM) in thermal energy storage and transfer, including pure PCM, mixed PCM, PCM containing nanofillers, nano encapsulated PCM, and PCM in nanoporous media. Molecular dynamics (MD) simulations were used to provide profound insights and new information about the thermo-physical properties of PCM at the atomic scale. The simulation results demonstrated that manufacturing phase change materials with better thermal energy storage features could be achieved systematically using similar strategies.