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
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
Thermodynamics
Leila Razzaghi, Farhad Khoeini, Ali Rajabpour, Maryam Khalkhali
Summary: In this study, the thermal conductivity of two-dimensional C3N/C2N superlattices was investigated using non-equilibrium molecular dynamics. It was found that with an increase in period, the number of interfaces decreases, leading to a decrease in total thermal resistance and an increase in effective thermal conductivity at a specific total length. At long lengths, high-frequency and low-wavelength phonons are scattered throughout the interfaces, while at short lengths, wave interference reduces thermal conductivity. The combination of wave interference and interface scattering is the reason for the existence of a minimum thermal conductivity in superlattices.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Biochemistry & Molecular Biology
Alexander D. Snyder, Iman Salehinia
Summary: In this study, molecular dynamics simulations were used to investigate the effect of defects on the uniaxial mechanical response of hexagonal hydroxyapatite single crystals. It was found that the inclusion of a spherical pore within the lattice can reduce both the failure stress and failure strain, with a 30% reduction in maximum stress observed.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
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
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
Md. Imrul Reza Shishir, Mohan Surya Raja Elapolu, Alireza Tabarraei
Summary: The molecular dynamics simulations are used to investigate the mechanical and fracture properties of C3N, revealing crack propagation in the zigzag direction and the inability of Griffith theory to predict fracture strength for short cracks. The notch effects play a crucial role in predicting fracture strength for C3N.
MECHANICS OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Andrew J. Lew, Elia Beniash, Pupa U. P. A. Gilbert, Markus J. Buehler
Summary: Human enamel is a resilient biological material with various mechanisms contributing to its toughness. In this study, the authors focus on the mineral aspect and propose that self-healing of cracks in enamel nanocrystals may prevent catastrophic failure. By comparing the fracture behavior of hydroxyapatite and calcite, the main minerals in human enamel and sea urchin teeth respectively, they find that cracks heal in hydroxyapatite but not in calcite. This self-healing mechanism is unique in the human body and materials science.
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
Chemistry, Physical
Jialin Liu, Wei Jian, Denvid Lau
Summary: Research shows that the addition of boron nitride nanosheet (BNNS) can enhance the shear performance and stability of concrete, indicating promising applications in 3D printed concrete.
APPLIED SURFACE SCIENCE
(2022)
Article
Computer Science, Interdisciplinary Applications
Zhe Zhang, Xiaoyu Song
Summary: This article investigates the atomic-scale mechanism of crack formation in dry clay sheets through molecular dynamics simulation. The results show that crack formation in clay sheets is brittle and strain-rate dependent. The study also provides key bond lengths for crack formation in mode I and mode II, as well as stress intensity factors and cracking energy release rates.
COMPUTERS AND GEOTECHNICS
(2022)
Article
Chemistry, Physical
Qiulin Chen, Tao Li, Yu Chen, Hongyu Zhou, Conglai Bi, Guolin Yang, Wei Zeng, Lin Liu, Yi Liao, Maozheng Wang, Ying Deng, Xingliang Jiang
Summary: This study proposes the use of nTiS2 modified C3N for the detection of dissolved gases (H2, C2H2, and CH4) in oil-immersed transformers. The investigation explores the adsorption mechanisms and sensing behavior of nTiS2 nanosheets with the target gases using density functional theory. The modified nanosheets show enhanced conductivity and improved adsorption capacity, with different gases exhibiting distinct adsorption characteristics.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Miguel C. Sequeira, Flyura Djurabekova, Kai Nordlund, Jean-Gabriel Mattei, Isabelle Monnet, Clara Grygiel, Eduardo Alves, Katharina Lorenz
Summary: The study reveals that GaN has a high propensity to recrystallize the melted region caused by ionization, leading to high thresholds for permanent track formation. The efficiency of recrystallization decreases with increasing electronic energy loss, especially when material dissociation and bubble formation occur. Void and pit near the surface also hinder recrystallization.
Article
Multidisciplinary Sciences
Chun-Lin Chu, Jen-Yi Chang, Po-Yen Chen, Po-Yu Wang, Shu-Han Hsu, Dean Chou
Summary: In this study, horizontally stacked pure-Ge nanosheet gate-all-around field-effect transistors (GAA FETs) were developed by intentionally growing large lattice mismatch Ge/Si multilayers. The shape of Ge nanosheets was almost retained after etching due to excellent selectivity. Through forming gas annealing of the suspended Ge nanosheets, dislocations were easily removed, resulting in structures with excellent gate control and electrical properties.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Adyant Agrawal, Simon Gravelle, Catherine Kamal, Lorenzo Botto
Summary: Combining molecular dynamics and continuum simulations, this study investigates the dynamics of peeling front in a system of multilayered graphene nanosheets immersed in water. The results show that the shape of the sheet is approximately independent of the pulling velocity.
Article
Materials Science, Multidisciplinary
Xinyue Wu, Yabin Jin, Abdelkrim Khelif, Xiaoying Zhuang, Timon Rabczuk, Bahram Djafari-Rouhani
Summary: The study proposes topological metamaterials in the Hertz frequency range, consisting of concrete pillars in a honeycomb lattice on the soil ground. By breaking the inversion symmetry of the unit cell, a non-trivial bandgap is formed, analogous to the quantum valley Hall effect. The robustness of the topological interface between two different crystal phases against defects and disorders is quantitatively analyzed. Additionally, a harvesting energy device is designed using the robust and compact topological edge state, showing functionality in both reducing surface vibration and energy harvesting.
MECHANICS OF ADVANCED MATERIALS AND STRUCTURES
(2022)
Article
Materials Science, Multidisciplinary
Amir Namazian Jam, Negin Namazian Jam, Mohammadreza Izadifar, Timon Rabczuk
Summary: This paper used molecular dynamic simulations to study the effects of crack growth on the mechanical properties of carbon-doped polycrystalline boron-nitride nanosheets, finding a linear hardening with larger cracks leading to complete fracture, as well as measuring the crack propagation speed during the fracture process.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Multidisciplinary Sciences
Najd Alosaimi, Haikel Alhichri, Yakoub Bazi, Belgacem Ben Youssef, Naif Alajlan
Summary: Scene classification in remote sensing is a challenging task due to the complexity of scenes, overlapping classes, and limited labeled data. Deep learning methods, particularly convolutional neural networks (CNNs), have achieved state-of-the-art performance; however, they require large amounts of annotated data. Self-supervised learning (SSL) provides a solution by learning from unlabeled data, reducing the need for labeling.
SCIENTIFIC REPORTS
(2023)
Article
Environmental Sciences
Naif Alajlan, Amirah Alreshaidi
Summary: This paper studies the causal relationships between economic growth, environmental degradation, and urbanization in Saudi Arabia, and evaluates the short- and long-run effects. The empirical findings show a positive relationship between economic growth and CO2 emissions, and a negative relationship with urbanization.
ENVIRONMENTAL RESEARCH COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Mohammadreza Izadifar, Nicolas Castrillon Valencia, Peng Xiao, Neven Ukrainczyk, Eduardus Koenders
Summary: This study presents a 3D off-lattice coarse-grained Monte Carlo (CGMC) approach to simulate the nucleation, particle size, and pore size distribution of alkaline aluminosilicate gels. The model extends the previous on-lattice approach by implementing tetrahedral geometrical constraints in the aggregation process. The obtained nanostructure was compared with on-lattice CGMC and measurement results, highlighting the importance of the developed off-lattice CGMC approach.
Article
Construction & Building Technology
Mohammadsina Sharifi Ghalehnoei, Ahad Javanmardi, Mohammadreza Izadifar, Neven Ukrainczyk, Eduardus Koenders
Summary: This study investigates the impact of carbon fiber reinforced polymer (CFRP) grids and engineered cementitious composite (ECC) on the shear behavior of reinforced concrete (RC) beams through finite element (FE) analysis. The results show that the strengthened RC beams exhibited approximately 30-50% higher shear capacity compared to the reference RC beams. The composite action of CFRP grids with ECCs effectively limited diagonal cracks and prevented the degradation of bending stiffness in the RC beams. Additionally, an analytical model was used to calculate shear capacity, and its results were found to be within 4% difference from the numerical analysis, suggesting its practical usability.
Article
Chemistry, Physical
Mohammadreza Izadifar, Jorge S. Dolado, Peter Thissen, Neven Ukrainczyk, Eduardus Koenders, Andres Ayuela
Summary: This paper investigates the elastic properties of various models of the C-S-H gel using graphene-based materials. It finds that the dissociation of hydroxyl functional groups from the hydroxyl/rGO lattice can occur even without the presence of compensating Ca2+ ions. The elastic constants of the cementitious nanocomposite are significantly improved compared to pure tobermorite, especially when intercalated with hydroxyl/rGO layers. These findings have implications for the design of better rGO/cement composites in the future.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Mohammadreza Izadifar, Wassila Sekkal, Liliya Dubyey, Neven Ukrainczyk, Ali Zaoui, Eduardus Koenders
Summary: This paper investigates the interaction mechanisms and adsorption energies between graphene-based nanosheets and primary aqueous species in geopolymer structures through computational modeling approaches. The results reveal that surface functionalization of graphene increases the adsorption energies of species, with sodium ions promoting the binding between graphene and geopolymer. In addition, electrostatic interactions and van der Waals forces play a significant role in adsorption energy. This study provides important insights into understanding interface effects and their application in nanocomposites.
ACS APPLIED NANO MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Bohayra Mortazavi, Xiaoying Zhuang, Timon Rabczuk, Alexander V. Shapeev
Summary: Since their introduction in 2007, machine learning interatomic potentials (MLIPs) have gained increasing interest as a more accurate and reliable alternative to empirical interatomic potentials (EIPs) in molecular dynamics calculations. Recently, MLIPs have been successfully applied in analyzing mechanical properties and failure responses, surpassing both EIPs and density functional theory (DFT) calculations. In this mini-review, we discuss the basic principles and development strategies of MLIPs, highlight their robustness in mechanical property analysis through examples, and emphasize their advantages over EIPs and DFT methods. MLIPs also offer the unique ability to combine the robustness of DFT with continuum mechanics for first-principles multiscale modeling of mechanical properties in nanostructures. Challenges and future directions for MLIP-based molecular dynamics simulations are also outlined.
MATERIALS HORIZONS
(2023)
Article
Engineering, Chemical
W. Sekkal, M. Izadifar, A. Zaoui, N. Ukrainczyk, E. Koenders
Summary: Improving the durability of metakaolin aluminosilicate materials (geopolymer) is a challenge in the building industry. Modifying the surface properties of these materials, such as by coating with graphene, can enhance their resistance to water infiltration. This study investigates the atomic-level interactions between water droplets and a graphene-coated geopolymer surface, and reveals the crucial role of interfacial chemical bonding in increasing the material's stability and reducing water permeability.
Proceedings Paper
Geosciences, Multidisciplinary
Reham Al-Dayil, Yakoub Bazi, Naif Alajlan
Summary: In this paper, an open-set classification method based on vision transformers is proposed. An energy-based model is used to learn the density of the training data, enabling rejection of unknown images and classification of other images. Evaluation on a remote sensing dataset shows comparable results to state-of-the-art methods.
2022 IEEE INTERNATIONAL GEOSCIENCE AND REMOTE SENSING SYMPOSIUM (IGARSS 2022)
(2022)
Proceedings Paper
Geosciences, Multidisciplinary
Laila Bashmal, Yakoub Bazi, Naif Alajlan
Summary: This article introduces a model for event recognition in UAV aerial videos. The model uses attention-based mechanisms to extract spatiotemporal features from the videos and is trained with IsoMax loss to detect out-of-distribution videos. Experimental results show that the model can accurately detect non-event videos and improve the classification accuracy of known events.
2022 IEEE INTERNATIONAL GEOSCIENCE AND REMOTE SENSING SYMPOSIUM (IGARSS 2022)
(2022)
Article
Remote Sensing
Mohamad M. Al Rahhal, Yakoub Bazi, Sara O. Alsaleh, Muna Al-Razgan, Mohamed Lamine Mekhalfi, Mansour Al Zuair, Naif Alajlan
Summary: This paper introduces a new dataset named VQA-TextRS and a proposed encoder-decoder architecture for open-ended visual question answering. By utilizing self-attention property, vision and textual cues are extracted from the image and question, and fused together through cross-attention mechanism to generate the final answer.
INTERNATIONAL JOURNAL OF REMOTE SENSING
(2022)
Article
Engineering, Electrical & Electronic
Mohamad M. Al Rahhal, Yakoub Bazi, Norah A. Alsharif, Laila Bashmal, Naif Alajlan, Farid Melgani
Summary: This article proposes a multilanguage framework based on transformers for cross-modal text-image retrieval in remote sensing. By jointly training image and text pairs, the retrieval performance can be improved on queries in multiple languages.
IEEE JOURNAL OF SELECTED TOPICS IN APPLIED EARTH OBSERVATIONS AND REMOTE SENSING
(2022)
Article
Computer Science, Information Systems
Reza Khademi Zahedi, Naif Alajlan, Hooman Khademi Zahedi, Timon Rabczuk
Summary: The mechanical properties of all-molybdenum disolphide (MoS2) heterostructures were investigated under uniaxial tensile loading at room temperature using ReaxFF force field. It was found that larger cracks and notches decrease the strength of all 2D MoS2 single-layer heterostructures, with the 2H phase exhibiting the largest strength. Additionally, the load bearing capacity of notched samples of monolayer MoS2 were higher than the cracked ones.
CMC-COMPUTERS MATERIALS & CONTINUA
(2022)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
