Potential energy and atomic stability of H2O/CuO nanoparticles flow and heat transfer in non-ideal microchannel via molecular dynamic approach: the Green–Kubo method

Zheng, Yuanzhou; Zhang, Xinzhu; Mobareke, Mohammad Taghi Soleimani; Hekmatifar, Maboud; Karimipour, Arash; Sabetvand, Roozbeh

doi:10.1007/s10973-020-10054-w

Cited by 29 publications

(5 citation statements)

References 63 publications

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“…The forces between particles are computed in MD simulations using interatomic potential. Technically, we used the LAMMPS software to do MD simulations for the 3LPU protein and H 2 O molecules in our research [40][41][42][43]. LAMMPS is a molecular dynamics simulator that specialises in material modelling.…”

Section: Methodsmentioning

confidence: 99%

A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures

Karimi¹,

Heydaripour²,

Farhadi³

et al. 2022

Nano BioMed ENG

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Molecular dynamics simulation was used to investigate the structure of the H 2 O molecule and its dynamical behaviour near an HIV (3LPU protein). This study simulated the atomic interaction between 3LPU protein and H 2 O molecules using a precise atomic arrangement. The interaction between 3LPU protein and H 2 O molecules is influenced by temperature and pressure. According to our simulated findings, the amplitude of atomic oscillation increases as the atom's temperature rises to 400 K. As a result of this occurrence, the interatomic force of structures increases. As a result, as the temperature rises, the diffusion coefficient of H 2 O molecules into 3LPU protein changes from 0.421 to 0.861 μm 2 /ms. The dynamical behaviour of atomic structures is also influenced by pressure. The diffusion coefficient of H 2 O molecules into the 3LPU protein structure fell from 0.587 to 0.052 μm 2 /ms when the pressure of the simulated structures was increased from 0 to 4 bar.

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Section: Methodsmentioning

confidence: 99%

A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures

Karimi¹,

Heydaripour²,

Farhadi³

et al. 2022

Nano BioMed ENG

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“…In addition to experimental methods, theoretical approaches can be used to atomic study of various structures [21][22][23][24]. Molecular Dynamics (MD) approach is widely implemented in the atomic and thermal behavior of nanostructures [25][26][27][28][29]. Technically, molecular systems consist of a vast number of atoms and it is impossible to describe the properties of such computationally huge structures, analytically.…”

Section: A Nanostructure Is a Materials Of Intermediate Size Between Mmentioning

confidence: 99%

Molecular Dynamics Study of Nanoparticles/argon Atoms Size Effects on Atomic Aggregation Phenomena in Ideal Platinum Nanochannel Affected by the External Magnetic Field

Karimipour

2021

Preprint

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In this paper, the computational method is used to describe the atomic behavior of Fe3O4 nanoparticles size effect on these nanoparticles aggregation phenomena in ideal platinum nanochannel and in the presence of outer magnetic major. In this work molecular dynamics (MD) method used and argon atoms described as base fluid. Technically, for the interaction between base fluid atoms, we used Lennard-jones (LJ) potential, while the nanochannel wall and nanoparticle structures are simulated. To calculate the atomic behavior of simulated systems, we report temperature, total energy, and distance of nanoparticles center of mass (COM) and time of aggregation phenomena. Our MD simulation results show the Fe3O4 nanoparticle size is an important factor in aggregation phenomenon occur. Numerically, by enlarging the Fe3O4 nanoparticle size, the aggregation time of Al2O3 nanoparticles changes from 1.41 ns to 1.29 ns. Further, the external magnetic field can be delayed this atomic phenomenon effectively.

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“…Besides silver nanoparticles, versatile features of copper oxide (CuO) nanoparticles have attained much attention in recent times due to their diverse applications in many scientific fields including heterogeneous catalysts, solar cells, gas sensors, lithium-ion batteries, and antibacterial agents ( Grigore et al, 2016 ). CuO nanoparticles (CuONPs) are the most stable, and robust with a longer shelf-life period in contrast to organic components, and potential antimicrobials ( Zheng et al, 2021 ). Biogenic copper oxide nanoparticles (CuONPs) have been revealed to exhibit various biological properties including antibacterial, antifungal, antioxidant, and anticancer ( Amin et al, 2021 ; Mani et al, 2021 ).…”

Section: Introductionmentioning

confidence: 99%

Advanced polymeric metal/metal oxide bionanocomposite using seaweedLaurencia dendroideaextract for antiprotozoal, anticancer, and photocatalytic applications

Amina

Musayeib

Alterary

et al. 2023

PeerJ

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Background Biosynthesized nanoparticles are gaining popularity due to their distinctive biological applications as well as bioactive secondary metabolites from natural products that contribute in green synthesis. Methodology This study reports a facile, ecofriendly, reliable, and cost-effective synthesis of silver nanoparticles (AgNPs), copper oxide nanoparticles (CuONPs), and polymeric PVP-silver-copper oxide nanocomposite using ethanol extract of seaweed Laurencia dendroidea and were evaluated for antiprotozoal, anticancer and photocatalytic potential. The nanostructures of the AgNPs, CuONPs, and polymeric PVP-Ag-CuO nanocomposite were confirmed by different spectroscopic and microscopic procedures. Results The UV-vis spectrum displayed distinct absorption peaks at 440, 350, and 470 nm for AgNPs, CuONPs, and polymeric Ag-CuO nanocomposite, respectively. The average particles size of the formed AgNPs, CuONPs, and Ag-CuO nanocomposite was 25, 28, and 30 nm, respectively with zeta potential values −31.7 ± 0.6 mV, −17.6 ± 4.2 mV, and −22.9 ± 4.45 mV. The microscopic investigation of biosynthesized nanomaterials revealed a spherical morphological shape with average crystallite sizes of 17.56 nm (AgNPs), 18.21 nm (CuONPs), and 25.46 nm (PVP-Ag-CuO nanocomposite). The antiprotozoal potential of green synthesized nanomaterials was examined against Leishmania amazonensis and Trypanosoma cruzi parasites. The polymeric PVP-Ag-CuO nanocomposite exerted the highest antiprotozoal effect with IC50 values of 17.32 ± 1.5 and 17.48 ± 4.2 µM, in contrast to AgNPs and CuONPs. The anticancer potential of AgNPs, CuONPs, and polymeric PVP-Ag-CuO nanocomposite against HepG2 cancer cell lines revealed that all the nanomaterials were effective and the highest anticancer potential was displayed by PVP-Ag-CuO nanocomposite with IC50 values 91.34 µg mL−1 at 200 µg mL−1 concentration. Additionally, PVP-Ag-CuO nanocomposite showed strong photocatalytic effect. Conclusion Overall, this study suggested that the biogenic synthesized nanomaterials AgNPs, CuONPs, and polymeric PVP-Ag-CuO nanocomposite using ethanol extract of seaweed L. dendroidea possesses promising antiprotozoal anticancer and photocatalytic effect and could be further exploited for the development of antiprotozoal and anticancer therapeutics agents.

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Potential energy and atomic stability of H2O/CuO nanoparticles flow and heat transfer in non-ideal microchannel via molecular dynamic approach: the Green–Kubo method

Cited by 29 publications

References 63 publications

A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures

A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures

Molecular Dynamics Study of Nanoparticles/argon Atoms Size Effects on Atomic Aggregation Phenomena in Ideal Platinum Nanochannel Affected by the External Magnetic Field

Advanced polymeric metal/metal oxide bionanocomposite using seaweedLaurencia dendroideaextract for antiprotozoal, anticancer, and photocatalytic applications

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