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dynamic-studies
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Simulation of continuous catalytic conversion of glycerol into lactic acid in a microreactor system: A CFD study
, Article Journal of Industrial and Engineering Chemistry ; Volume 104 , 2021 , Pages 258-271 ; 1226086X (ISSN) ; Kazemeini, M ; Sadjadi, S ; Sharif University of Technology
Korean Society of Industrial Engineering Chemistry
2021
Abstract
Hand in hand with the flourish of the biodiesel industry, glycerol (GLY) as an inconvenient by-product has generated environmental and sustainability concerns. Devising measures for efficient transformation of GLY into value-added products is a promising solution. In this contribution, the transformation of GLY to lactic acid (LA) as a valuable chemical was investigated in a continuous process for industrial applications. In this regard, a catalytic method using heterogeneous Cu nanoparticles in NaOH solution was studied in a microreactor by a CFD simulation. A seven-inlet micromixer comprising an optimized mixing unit was incorporated for uniform distribution of the species. The effects of...
The effect of nanopores geometry on desalination of single-layer graphene-based membranes: A molecular dynamics study
, Article Journal of Molecular Liquids ; Volume 339 , 2021 ; 01677322 (ISSN) ; Chogani, A ; Shariat, M ; Moosavi, A ; Kariminasab, H ; Sharif University of Technology
Elsevier B.V
2021
Abstract
The water desalination process using nanoporous single-layer graphene membranes is simulated through classical molecular dynamics. The effect of nanopores shapes on the capacity of the membrane for filtration of water is investigated. According to the results, the geometry of the nanopores considerably affects the performance of the membrane and can completely change the water flow rate and salt rejection. The results reveal that the effective area of the nanopores plays a critical role and for a better understanding of the impact of this parameter, aspect ratio and the equal diameter of noncircular pores based on different methods such as equal area, equal perimeter, and hydraulic diameter...
Mechanical behaviors of titanium nitride and carbide MXenes: A molecular dynamics study
, Article Applied Surface Science ; Volume 566 , 2021 ; 01694332 (ISSN) ; Esfandiar, A ; Rajabpour, A ; Sharif University of Technology
Elsevier B.V
2021
Abstract
MXenes have recently witnessed significant evolution and advances in terms of their applications in different areas such as flexible electronics, energy storage devices, and coatings. Here, the mechanical properties of both pristine and functionalized Tin+1CnO2 and Tin+1NnO2 (n = 1, 2) are investigated utilizing classical molecular dynamics simulations. For eight different MXene structures, the stress-strain curves are calculated including Young's modulus, strength, and fracture strain. It is found that Ti2N holds the highest Young's modulus with the value of 517 GPa while Ti3C2 has the lowest one with the amount of 133 GPa. In addition, the strongest MXene structure is Ti2N while the...
Mechanism of the motion of nanovehicles on hexagonal boron-nitride: A molecular dynamics study
, Article Computational Materials Science ; Volume 207 , 2022 ; 09270256 (ISSN) ; Nejat Pishkenari, H ; Nemati, A ; Sharif University of Technology
Elsevier B.V
2022
Abstract
Nanocars have been proposed to transport nanomaterials on the surface. Study of the mechanism of the motion of nanocars has attracted a lot of interests due to the potential ability of these nano-vehicles in the construction of nanostructures with bottom-up approach. Using molecular dynamics simulations, we study the motion of two nano-vehicles named “Nanocar” and “Nanotruck” on hexagonal boron-nitride monolayer. The obtained results reveals that, boron-nitride is an appropriate option to obtain higher mobility of nanocars compared with metal substrates. Considering different temperatures reveals that nanocars start to move on the BN at 200 K, while long range motions are observed at 400 K...
On the glass-forming ability of (Zr0.5Cu0.5)100−xAlx ternary alloys: A molecular dynamics study
, Article Materials Today Communications ; Volume 31 , 2022 ; 23524928 (ISSN) ; Shabestari, S. G ; Tavakoli, R ; Sharif University of Technology
Elsevier Ltd
2022
Abstract
In this research, the atomic scale local structures in (Zr0.5Cu0.5)100−xAlx (x = 0,2,4,6,8,10,12) bulk metallic glass was studied using molecular dynamics simulation method. The pair distribution function, Voronoi analysis and mean squared displacement (MSD) were adopted for investigation of the local structures. It was found that Cu- and Al-centered full icosahedra possess the most frequency accompanied by the most changes during the glass transition process in the supercooled liquid region temperature. Moreover, it was observed that the Al-centered full icosahedra (Al-FI) and Cu-centered full icosahedra (Cu-FI) clusters with 2.5% and 1.9% increase (relative to total atoms), respectively,...