Article
Physics, Fluids & Plasmas
Shahin Mohammad Nejad, Eldhose Iype, Silvia Nedea, Arjan Frijns, David Smeulders
Summary: In this study, the Gaussian mixture (GM) model, an unsupervised machine learning technique, was used to construct a statistical gas-solid surface scattering model based on collisional data obtained from molecular dynamics (MD) simulations. The results showed that the GM model outperformed the traditional scattering kernel model in predicting the distribution of postcollisional velocities and accommodation coefficients.
Article
Materials Science, Multidisciplinary
Fenghong Cao, Mohammed Al-Bahrani, Drai Ahmed Smait, Noor Karim, Ibrahim Mourad Mohammed, Abdullah Khaleel Ibrahim, Hassan Raheem Hassan, Salema K. Hadrawi, Ali H. Lafta, Ahmed S. Abed, As 'ad Alizadeh, Navid Nasajpour-Esfahani, M. Hekmatifar
Summary: In this study, the combustion behavior of coated aluminum hydride nanoparticles (NPs) was investigated using molecular dynamics (MD) simulation. The type of atomic coating, initial temperature, and initial pressure (IP) were found to have significant effects on the thermal and combustion behavior of the NPs. The results provide insights into improving the thermal and combustion behavior of various atomic structures, which is of great importance considering the increasing usage of NPs in various industries and technologies.
MATERIALS TODAY COMMUNICATIONS
(2023)
Review
Chemistry, Multidisciplinary
Hamed Akbarzadeh, Esmat Mehrjouei, Mohsen Abbaspour, Amir Nasser Shamkhali
Summary: This review presents recent theoretical studies on bimetallic and trimetallic nanoparticles using molecular dynamics simulation, focusing on the thermal stability of these nanoparticles. The melting behavior of these materials with different atomic arrangements and various factors affecting their properties are discussed in detail.
TOPICS IN CURRENT CHEMISTRY
(2021)
Article
Engineering, Multidisciplinary
Huihui Cheng, Mohammad Mehdi Razzaghi, Ehsan Akhondi
Summary: This research used molecular dynamics simulation (MDS) to study the thermal behavior and combustion process of oxygen/aluminum nanofluid in a nanochannel with copper walls. By changing the temperature and total energy, the study achieved a convergence in the temperature and total energy of the atomic samples. The results showed that increasing the percentage and size of aluminum nanoparticles led to an enhancement in heat flux and a decrease in combustion time.
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
(2023)
Article
Physics, Multidisciplinary
I. D. Arellano-Ramirez, E. A. Hincapie Ladino, E. Restrepo-Parra
Summary: Isothermal molecular dynamics simulations were used to predict the melting and crystallization temperatures of aluminum nanoparticles in the range of 2-4nm using the embedded-atom method. The simulations showed a decrease in the melting point of aluminum nanoparticles with an increase in their inverse radius, following an almost linear trend. The data indicated that the melting temperature of the nanoparticles was higher compared to crystallization, with ΔT = 272K for 4nm size and ΔT = 193K for 2nm size. The melting temperature of the nanoparticles increased with size, from 720K for 2nm to 827K for 4nm. Extrapolating the melting temperature of aluminum as a function of the inverse cubic root of the number of atoms yielded a value of 947 +/- 8K, similar to previous estimations. Additionally, an increase in the number of atoms resulted in an increase in the number of face-centered cubic (FCC) structural units and a decrease in the amorphous structure.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Materials Science, Ceramics
Liang Song, Zheng Mei, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju
Summary: Reactive molecular dynamics simulations were used to study the initial events in synthesizing AlN via aluminum nanoparticles with N-2/NH3, revealing different growth patterns of AlN under various conditions. In an NH3 atmosphere, H atoms dominate inward penetration while N atoms are at a disadvantage in competition.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Fanqin Xiong, Ruixuan Xu, Hongqi Nie, Qilong Yan, Yuxin Wu, Jun Liu, Jiuyu Chen, Yunlan Sun
Summary: The mechanism of thermal decomposition of RDX catalyzed by nano-sized aluminum powder was investigated using reactive molecular dynamics simulations and density functional theory calculations. The results showed that an optimal concentration of aluminum significantly facilitates the thermal disintegration of RDX, with the dissociation of nitro group as the main reaction pathway.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Engineering, Chemical
Yinghua Zhang, Shihao Wang, Zhengqing Zhou, Huanjuan Zhao, Cong Tang, Yukun Gao
Summary: This study used molecular dynamics simulation to investigate the oxidation process of aluminum nanoparticles with different particle sizes. The formation mechanism of surface alumina and the relationship between oxide layer thickness and active aluminum content with time were obtained.
Article
Engineering, Chemical
Yuntao Zhang, Ran Chen, Jim E. Riviere, Jeffrey Comer
Summary: Metal oxide nanoparticles show potential for selective adsorption and catalytic degradation of contaminants. Both experiments and simulations in this study reveal that chlorobenzenes and PCBs exhibit different adsorption behaviors towards zinc oxide nanoparticles, with the number of chlorine atoms playing a key role. The simulations predict that dioxin-like PCBs have the highest adsorption affinities for ZnO NPs.
Article
Chemistry, Applied
Tong Lou, Xiuqin Bai, Xiaoyan He, Ying Yang, Chengqing Yuan
Summary: Biofouling is a serious issue in marine environments that can be addressed by modifying contact surfaces with antimicrobial peptides. This study utilized molecular dynamics simulations to analyze peptide attachment behaviors on different Al-based surfaces, finding that surface atom distribution and water molecules play key roles. Surface modification with active groups like amino, hydroxyl, and carboxyl was shown to effectively capture peptides, offering insights for developing new peptides for ship antifouling applications.
PROGRESS IN ORGANIC COATINGS
(2021)
Article
Materials Science, Multidisciplinary
Amitava Moitra
Summary: Molecular dynamics simulations were used to investigate the thermal stability of Al-Ni core-shell nanoparticles with different core sizes and shell thicknesses. The study revealed a distinct two-stage melting phenomenon during the continuous heating of these bimetallic nanoparticles. Unlike previous studies, where melting starts from the outer surface and gradually encompasses the core, the results indicated an interface-dominated melting phenomena. The interface-dominated phenomena remained unchanged even with decreased shell thickness, suggesting that interfacial misfit and bond energy orders are the sources of this premelting phenomena.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Construction & Building Technology
Aslam Kunhi Mohamed, Stefanie Anne Weckwerth, Ratan K. Mishra, Hendrik Heinz, Robert J. Flatt
Summary: This paper reviews methods of molecular simulation of chemical admixtures, focusing on adsorption behavior and conformations, in order to identify opportunities, challenges, and prospects for future development.
CEMENT AND CONCRETE RESEARCH
(2022)
Article
Pharmacology & Pharmacy
S. Fatemeh Kaboli, Faramarz Mehrnejad, Ali Nematollahzadeh
Summary: The study showed that ethanol does not significantly affect the conformation and dynamics of BSA. The prepared PD-BSA NPs had a high production yield, good adsorption properties, and slow release kinetics.
JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Fateme Saidinik, Hassan Behnejad
Summary: This study investigated the oxidation of the Al(100) surface by O2 and O3 molecules at temperatures of 400, 600, and 800 K using the ReaxFF method. It was found that the growth of the oxide layer was more significant in the case of O3-Al reaction compared to O2-Al reaction. The mechanism of ozone oxidation of the Al(100) surface was explored through ReaxFF simulation. Although there are constraints on growing an oxide layer with ozone and oxygen, it is possible to produce a thicker oxide layer at lower temperatures using ozone.
JOURNAL OF NANOPARTICLE RESEARCH
(2023)
Article
Energy & Fuels
Xiaolong Zhao, Baozhong Zhu, Lingqi Zhu, Jiuyu Chen, Yunlan Sun
Summary: This study investigated the oxidation and combustion processes of Aluminum nanoparticles (Al NPs) with polyvinylidene fluoride (PVDF) through reactive molecular dynamics (RMD) simulations and density functional theory (DFT) calculations. The results showed that PVDF inhibits the agglomeration of Al NPs and improves their combustion efficiency, thus promoting the combustion process.