Article
Materials Science, Ceramics
Peishuai Lu, Hui Chen, Jingjie Zhang, Guangchun Xiao, Mingdong Yi, Zhaoqiang Chen, Chonghai Xu
Summary: The interfacial mechanical properties of alumina/graphene nanocomposite ceramic tool materials were studied using molecular dynamic simulations. The effects of graphene pull-out velocity, system temperature, vacancy defect, and wrinkled graphene on the interfacial mechanical properties were investigated. The results provide insights into the understanding of nanoscale interfacial mechanical properties and offer potential for improving the mechanical properties and engineering performance of alumina/graphene composite ceramic materials.
INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY
(2023)
Article
Physics, Multidisciplinary
Feng Liu, Yuan Zhu, Ruoyu Wu, Lidan Zhang, Rui Zou, Shengbing Zhou, Huiming Ning, Ning Hu, Cheng Yan
Summary: Molecular dynamics simulations were used to investigate the interfacial mechanical properties of periodic wrinkled graphene (GR) with a polyethylene (PE) matrix. The study considered the influence of amplitude (H), wavelength (lambda), and vacancy defect on the interfacial mechanical properties of periodic wrinkled GR, and analyzed the potential mechanisms. The results showed that periodic wrinkled GR exhibited superior interfacial mechanical properties compared to flat GR, especially when H/l = 0.51, resulting in a 29.3% increase in interfacial strength. The radial distribution function (RDF) analysis indicated that stronger interfacial mechanical properties were associated with a greater number of PE molecular chains attached to GR when separated from the PE matrix. Additionally, the study found that vacancy defects in periodic wrinkled GR did not always degrade interfacial mechanical properties. When the vacancy defect content was 20%, the interfacial mechanical properties were improved due to reduced interfacial distance and increased interface roughness.
Article
Chemistry, Physical
Penghui Xia, Hao Li, Yunjing Wang, Jianfeng Wang
Summary: Through a hydrogel processing route, ultrastrong ANF-based nanocomposite films were fabricated with mechanical properties significantly higher than pure ANF films, benefiting from the uniform dispersion of BGO and multiple hydrogen bonding.
APPLIED SURFACE SCIENCE
(2021)
Article
Mechanics
Ying Wang, Jingxuan He, Nuo Wan, Aihua Zhang
Summary: In this study, a method to generate 3D graphene assembly models was proposed and optimized using molecular dynamics simulations, showing the auxetic behavior of graphene assembly under compression and positive Poisson's ratio under tension. The mechanical properties of graphene assembly were explored through tensile and compressive tests, revealing specific relationships between Poisson's ratios, grain sizes, and mass densities. Additionally, stress-strain relations for compressive and tensile tests were obtained, showing power law relations between compressive Young's modulus, tensile Young's modulus, compressive strength, tensile strength, and mass density.
Article
Materials Science, Multidisciplinary
Rui Sun, Lili Li, Shaoyu Zhao, Chuang Feng, Sritawat Kitipornchai, Jie Yang
Summary: This study investigates the mechanical behaviors of polymer nanocomposites reinforced with defective graphene using molecular dynamics simulations, highlighting the significant impact of temperature change and atom vacancy defect. Results show that the tensile and compressive properties of the nanocomposite are influenced by defect type, size, and location at high temperatures. The Halpin-Tsai model is modified based on the findings to account for the effects of temperature and graphene defects in determining the Young's modulus of the nanocomposites.
MECHANICS OF ADVANCED MATERIALS AND STRUCTURES
(2021)
Article
Materials Science, Multidisciplinary
T. Q. Zhao, H. Y. Song, M. R. An, M. X. Xiao
Summary: The effect of graphene on the mechanical properties of Cu50Zr50 metallic glass has been investigated using molecular dynamics simulation. The results indicate that introducing graphene can increase the strength and plastic deformation ability of the metallic glass. The mechanical properties and deformation behavior of the metallic glass/graphene nanolaminates are closely related to the embedded position of graphene.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
R. Q. Han, H. Y. Song, M. R. An
Summary: Adjusting the arrangement of embedded graphene in metal matrix is an effective method to enhance the mechanical properties of graphene metal-matrix composites. Molecular dynamics simulation was used to investigate the deformation behavior and mechanical properties of graphene/aluminum composites with inclined graphene sheets under nanoindentation. Results showed that the depth and lateral gap of graphene embedding influenced the hardness of the composites.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Nanoscience & Nanotechnology
Mingjie Tong, Yan Jiang, Liya Wang, Chengyuan Wang, Chun Tang
Summary: The study reveals that nanoporous graphene exhibits unique frictional characteristics, with the size of the nanopore playing a key role in determining the maximum frictional force. Negative friction is observed when the silicon tip scans towards the center of the nanopore.
Article
Polymer Science
Qiuyue Ding, Ning Ding, Xiangfeng Chen, Wenyue Guo, Fahmi Zairi
Summary: This study investigates the effect of grain boundaries (GBs) on the mechanical properties of epoxy/graphene composites through molecular dynamics simulation. Ten GB models were constructed and comparisons were made. The results revealed significant effects of GBs on the tensile and compressive behaviors, glass transition temperature (T-g), and configurations of epoxy/graphene composites. The underlying mechanisms involve multi-factor coupling, including the tensile strength of reinforcements, interfacial interaction energy, and inflection degree of reinforcements, resulting in a diversity in the tensile yield strength of the composites.
Article
Nanoscience & Nanotechnology
Bowen Zheng, Grace X. Gu
Summary: Graphene oxides hold potential for advanced applications like biomedical devices and functional nanocomposites, with oxygen-containing functional groups serving as fingerprints that determine properties and usage. Machine learning is an effective method to uncover hidden structure-property relations and accelerate material discovery, with a gradient boosting machine learning model trained on reactive molecular dynamics simulations accurately identifying the chemical composition of graphene oxides. The difference in prediction accuracies between oxygen coverage and functional group composition is rationalized by graphene oxide molecular mechanisms, with the proposed data-driven strategy aiding in predictive modeling of a broad variety of functionalized two-dimensional materials.
ACS APPLIED NANO MATERIALS
(2021)
Article
Polymer Science
Tatchaphon Leelaprachakul, Atsushi Kubo, Yoshitaka Umeno
Summary: We conducted coarse-grained molecular dynamics simulations to investigate the impact of topological constraints and spatial distribution on the mechanical performance of a specific range of molecular weights in polycarbonate. The results show that structures with a larger radius of gyration or more entanglements exhibit higher maximum stress, attributed to a well-developed entanglement network. We provide constitutive relationships between the mechanical properties and initial molecular structure parameters.
Article
Biochemistry & Molecular Biology
Vladislav V. Shunaev, Olga E. Glukhova
Summary: This study investigated the mechanical and electronic properties of a composite material based on graphene and dipalmitoylphosphatidylcholine (DPPC) phospholipid molecules through mathematical modeling, demonstrating that phospholipid molecules act as a charge buffer between bilayer graphene and CNT during nanoindentation.
Article
Materials Science, Composites
Yalin Zhao, Zhixiong Wu, Shibin Guo, Zhengrong Zhou, Zhicong Miao, Shiyong Xie, Rongjin Huang, Laifeng Li
Summary: The HPB-GO nanocomposite prepared by grafting hyperbranched polymer exhibits excellent mechanical and thermal properties, improving the application performance of epoxy resin.
COMPOSITES SCIENCE AND TECHNOLOGY
(2022)
Article
Engineering, Chemical
Tianyi Liu, Jiahui Lyv, Yihua Xu, Chuanbao Zheng, Yisi Liu, Ran Fu, Lijun Liang, Jianyang Wu, Zhisen Zhang
Summary: In this study, graphene strips were woven into a filter membrane to improve its mechanical properties. Molecular dynamics simulation was used to calculate the water flux, flow rate, salt rejection, and mechanical properties of the filter membrane. The results showed that the nano-woven filter membrane had high tensile strength, high water flux, and almost 100% desalination efficiency.
Article
Physics, Multidisciplinary
Han Rui-Qi, Song Hai-Yang, An Min-Rong, Li Wei-Wei, Ma Jia-Li
Summary: This study investigated the evolution details of the dislocation microstructure and the interaction behavior between dislocation and graphene in graphene/aluminum matrix composite during nanoindentation using molecular dynamics simulation. The results showed that graphene can act as an effective dislocation motion barrier, and its elastic deformation can occur locally along the direction of dislocation slip.
ACTA PHYSICA SINICA
(2021)
Article
Materials Science, Textiles
Abolfazl Mirdehghan, Hooshang Nosraty, Mahmood M. Shokrieh, Mehdi Akhbari
Summary: This paper investigates the effect of core pile yarn hybridization on the low-velocity impact response of 3D integrated-woven sandwich composite panels. Experimental tests were conducted to study the behavior and damage extent of fabricated samples. The results show that the contact time and deflection increase while the impact load decreases in panels with hybrid pile yarn, and the residual strength is higher compared to glass/epoxy composites.
JOURNAL OF INDUSTRIAL TEXTILES
(2022)
Article
Engineering, Multidisciplinary
A. Mardanshahi, M. M. Shokrieh, S. Kazemirad
Summary: The study developed a simulated Lamb wave propagation method for nondestructive monitoring of matrix cracking in laminated composites by accurately estimating the damping coefficient of specimens. Results showed a relationship between damping coefficient and the rate of increase in damping coefficient with crack density, highlighting the significant contribution of damping from fiber-matrix interphase and crack regions to the overall damping of composite specimens.
STRUCTURAL HEALTH MONITORING-AN INTERNATIONAL JOURNAL
(2022)
Review
Materials Science, Multidisciplinary
Ali Tabatabaeian, Ahmad Reza Ghasemi, Mahmood M. Shokrieh, Bahareh Marzbanrad, Mohammad Baraheni, Mohammad Fotouhi
Summary: Accurate determination and control of residual stresses are crucial for understanding the interactions between microstructure, mechanical state, failure modes, and structural integrity. Different methods of residual stress determination and classification of origins and effects are essential for effective residual stress management.
ADVANCED ENGINEERING MATERIALS
(2022)
Article
Mechanics
Amin Ekhtiyari, Mahmood M. Shokrieh
Summary: The study evaluates the influence of local separation rate on stress distribution near the crack tip and practical traction-separation laws for double-cantilever beam specimens under different loading rates. The bridging laws indicate that maximum bridging traction decreases with increasing separation rate. The proposed model, implemented in ABAQUS, demonstrates good agreement between finite element and experimental results, verifying its reliability and accuracy in accounting for rate effects in presence of large-scale fiber bridging.
COMPOSITE STRUCTURES
(2022)
Article
Biochemical Research Methods
Tahereh Boroushaki, Mohammad G. Dekamin, Seyyed Majid Hashemianzadeh, Mohammad Reza Naimi-Jamal, Mokhtar Ganjal Koli
Summary: Metal-organic frameworks have shown great potential as high-performance nanocarriers for drug storage and delivery due to their high internal surface area, low toxicity, controlled drug release, and exceptional biocompatibility. In this study, molecular dynamics simulations were used to investigate the loading of three anti-cancer drugs inside UiO-66 nanocarrier cavities at the atomic level. The results showed that drug concentration has a significant impact on the drug loading, and Temozolomide demonstrated a stronger interaction energy and thermodynamic tendency to load inside UiO-66 compared to the other drugs. The density distribution study revealed that all drugs mainly loaded on metal centers. In terms of drug mobility, Temozolomide showed lower mobility due to its stronger interaction with UiO-66.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Materials Science, Textiles
Seyed Jalaledin Najafi, Hooshang Nosraty, Mahmood Mehrdad Shokrieh, Ali Akbar Gharehaghaji, Seyed Hajir Bahrami
Summary: Adding glass nanofibers significantly increases interlaminar fracture toughness in composite materials, with only a slight impact on crack propagation load.
JOURNAL OF THE TEXTILE INSTITUTE
(2022)
Article
Materials Science, Composites
M. Bagheri Tofighi, H. Biglari, M. M. Shokrieh
Summary: This study investigated the low-velocity impact response of sandwich structures with aluminum face sheets and polypropylene core, with and without nano-reinforcement. A strain-rate dependent micromechanics model was used to simulate the dynamic behavior of the nano-reinforced polypropylene. The finite element model was validated with experimental data and used to analyze the impact performance of the sandwich structures under different material and geometrical variations. The results showed that the amount of graphene should be controlled to improve impact properties and that the impact response was more sensitive to changes in face thickness than core thickness.
JOURNAL OF COMPOSITE MATERIALS
(2022)
Article
Biochemical Research Methods
Sajad Rasouli, Seyed Majid Hashemianzadeh, Mohammad Reza Moghbeli
Summary: The molecular dynamic behaviors of poly(N,N-diethylacrylamide) (PDEA) in water were studied via molecular dynamics simulation. The results showed that the chain length and temperature had an impact on the hydrophilicity of PDEA. The interaction between PDEA and water affected the diffusivity of PDEA in the solution.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Physical
Zahra Negaresh, Mostafa Fazli, Seyed Majid Hashemianzadeh
Summary: This study investigates the capability of H-passivated nanoporous graphene as a membrane for carbon dioxide and nitrogen separation using a reactive force field. The effect of pore size and shape on separation is examined, and the selectivity of different pores is assessed. The simulation results show that H-modified graphene membrane with a pore diameter of about 2.4 angstrom exhibits the best separation selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Engineering, Mechanical
M. Moattari, M. M. Shokrieh, H. Moshayedi
Summary: The present study focuses on investigating the influence and interaction of crack-tip geometrical constraints and welding residual stresses (WRS) on fracture behavior of IN939 superalloy. Results show that geometrical constraints have a more evident impact on WRS. Unexpected fracture behavior may occur when the WRS changes from tensile to compressive near the crack tip.
THEORETICAL AND APPLIED FRACTURE MECHANICS
(2022)
Article
Engineering, Electrical & Electronic
R. Pashaie, A. H. Mirzaei, M. Vahedi, M. M. Shokrieh
Summary: Many studies have been conducted on the simultaneous measurement of temperature and strain in different structures using fiber bragg grating (FBG) sensors for structural health monitoring. This paper achieved simultaneous measurement of strain and temperature using one uniform FBG sensor in a cantilever beam. The changes in full width at half maximum (FWHM) and Bragg wavelength shift of the FBG sensor's optical spectrum were monitored in the experimental setup.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Engineering, Multidisciplinary
A. H. Mirzaei, M. M. Shokrieh
Summary: Thermography is used to evaluate the residual life of laminated composites under fatigue loading, but it may not provide detailed information on temperature rise and fatigue damage in each ply of laminated composites with stress concentration. This study modifies and improves the Self-Heating model to simulate the evolution of temperature rise and fatigue damage in laminated composites with stress concentrations, and verifies the results through extensive experiments. The present model successfully simulates the cycle-by-cycle temperature distribution and damage states in each ply of laminated composites under fatigue loading.
COMPOSITES PART B-ENGINEERING
(2023)
Article
Materials Science, Composites
M. Nejati, M. M. Shokrieh, A. Ghasemi Ghalebahman
Summary: A novel method for repairing cracked aluminum sheets using polymer composite patches with embedded prestressed Nitinol shape memory alloy (Ni-Ti SMA) wires is proposed. Elastic-plastic finite element analysis was performed on the repaired aluminum plates with pure mode I and mixed-mode I/II fractures using SMA wires reinforced composite patches (SMA-CP). The performance and efficiency of the repair were evaluated by calculating the peel stress on the adhesive layer between the composite patch and the aluminum plate. The influence of prestressed Ni-Ti SMA wires on the efficiency of the composite patch was examined.
JOURNAL OF COMPOSITE MATERIALS
(2023)
Article
Engineering, Mechanical
M. Nejati, M. M. Shokrieh, A. Ghasemi Ghalebahman
Summary: The current research presents a semi-numerical (SN) method to obtain the critical J-integral (JC) of an Al 2024-T3 plate under plane-stress conditions. The method estimates the JC by performing a finite element simulation of a simple tensile test on a dumbbell specimen, using the true experimental stress-strain curve. Experimental programs were conducted to evaluate the results of the method and investigate the effect of notch radius on symmetrical edge U-notched specimens.
JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING
(2023)
Article
Multidisciplinary Sciences
Bita Yarahmadi, Seyed Majid Hashemianzadeh, Seyed Mohammad -Reza Milani Hosseini
Summary: This study utilizes molecularly imprinted polymer (MIP) in combination with machine learning to predict the absorbance of vitamin B2. By using this model, the optimization of laboratory conditions can be achieved without the need for time, money, and equipment, resulting in maximized absorbance of vitamin B2.
Article
Materials Science, Multidisciplinary
Honggyun Kim, Jamal Aziz, Vijay D. Chavan, Deok-kee Kim
Summary: Silicon nitride films were prepared using plasma enhanced chemical vapor deposition with different trap densities induced by adjusting the RF power ratio. It was found that the film's trap density was lowest under compressive stress and increased under tensile stress. This study has significant implications for the formation of durable nitride films in various electronic and optoelectronic applications.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Qiang Yu, Huwei Zhao, Yue Zhao
Summary: Zinc oxide thin films and Al-doped zinc oxide films were prepared and characterized in this study. The addition of Al ions was found to change the growth orientation, increase the grain size, and enhance the absorption intensity in the visible light region. Furthermore, the addition of Al ions also increased the forward current in the heterojunction.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Sang Woo Lee, Min Sun Park, Sangwon Wi, So Yeon Lim, Yeseul Lee, Jin-Seok Chung, Sang Mo Yang
Summary: In this study, we investigated the dynamics of domain switching in pristine and fatigued BiFeO3 capacitors through experimental observations and measurements. The results showed that the switching in the pristine capacitors was dominantly driven by domain growth, while the fatigued capacitors exhibited two different switching dynamics, in which nucleation played a critical role.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Boshi Wang, Tianyi Wang, Yufang Liu, Kun Yu
Summary: In this paper, a tunable and anisotropic perfect absorber composed of anisotropic black phosphorus (BP) and isotropic graphene is proposed. The structure exhibits high absorption and strong anisotropic plasma response. The resonance characteristics can be effectively controlled by adjusting geometric parameters and doping levels, offering potential applications.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Xiaolan Liu, Chunyang Li, Tonghui Yang, Naiqiang Yin, Gangling Zhao
Summary: Water drop triboelectric nanogenerators (WD-TENGs) can harvest energy from raindrops and improve the output performance of TENGs.
CURRENT APPLIED PHYSICS
(2024)
