The computational study of moisture effect on mechanical behavior of baghdadite matrix via molecular dynamics approach

Bu, Weijing; Sabetvand, Roozbeh; Hekmatifar, Maboud; Alizadeh, Seyed Mehdi Seyed; Arefpour, Ahmadreza; Toghraie, Davood; Su, Chia‐Hung; Nguyen, Hoang Chinh; Khan, Afrasyab

doi:10.1016/j.jmrt.2021.09.108

Cited by 7 publications

(4 citation statements)

References 42 publications

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“…The presence of water (moisture) could significantly impact the elastic behavior as we can see the substantial difference in Young's modulus 38,39 of PdTCPP-Cu obtained from AFM nanoindentation and in situ interfacial rheology approach. To quantify the effect of the water phase in the evaluation of the Young's modulus, finite-sized PdTCPP-Cu (model Md00) was placed on top of a well-equilibrated water layer, and the corresponding simulations were performed at 300 K in NVT ensemble (Supplementary Figs.…”

Section: Simulations Of 2d Mof Under Uniaxial and Tensile Stressmentioning

confidence: 96%

Mechanistic insights into the deformation and degradation of a 2D metal organic framework

et al. 2023

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Abstract2D metal-organic frameworks (2D-MOFs) materials can be subjected to various modes of mechanical stresses and strains in a wide range of applications, for which their mechanical properties are critical to reach practical implementations. Despite the rapid developments focused on the preparation of ultrathin 2D-MOF materials, very little is known about their mechanical and degradation behavior. Here, we use the established 2D-MOF PdTCPP-Cu (NAFS-13) as model system, to introduce the Langmuir–Blodgett (LB) technique, combined with interfacial rheology, as a novel in situ method for direct determination of the in-plane Young’s modulus by simultaneously measuring the 2D shear and compression moduli of a 2D-MOF formed at the air-water interface. Furthermore, it can be used to evaluate mechanistic models describing the degradation kinetics of 2D MOFs. To provide a deeper understanding of the factors that determine the Young’s modulus observed in such a set up, we carried out nanoindentation measurements and molecular dynamics (MD) simulations based on classical force fields. This protocol allows us to gain mechanistic insights into the impact of structural defects, temperature, tensile and compression stress on the Young’s modulus of 2D MOFs.

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Section: Simulations Of 2d Mof Under Uniaxial and Tensile Stressmentioning

confidence: 96%

Mechanistic insights into the deformation and degradation of a 2D metal organic framework

et al. 2023

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show abstract

“…The presence of water (moisture) could significantly impact the elastic behavior as we can see the substantial difference in Young's modulus [38][39] of PdTCPP-Cu obtained from AFM nanoindentation and in situ interfacial rheology approach. To quantify the effect of the water phase in the valuation of Young's modulus, finite-sized PdTCPP-Cu (model Md00) was placed on top of a well-equilibrated water layer, and the corresponding simulations were performed at 300 K in NVT ensemble (Fig.…”

Section: Fig 5 Influence Of Defects and Water On Young's Modulus In M...mentioning

confidence: 96%

Mechanistic insights into the deformation and degradation of a 2D MOF

Machatschek

Sahabudeen

Zhang

et al. 2022

Preprint

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2D-Metal organic frameworks (2D-MOFs) materials can be subjected to various modes of mechanical stresses and strains in a wide range of applications, for which their mechanical properties are critical to reach practical implementations. Despite the rapid developments focused on the preparation of ultrathin 2D-MOF materials, very little is known about their mechanical and degradation behavior. Here, we introduce the Langmuir–Blodgett (LB) technique, combined with interfacial rheology, as a novel in situ method for direct determination of the in-plane Young's modulus by simultaneously measuring the 2D shear and compression moduli of a 2D-MOF formed at the air-water interface. Furthermore, it can be used to evaluate mechanistic models describing the degradation kinetics of 2D MOFs. To provide a deeper understanding of the factors that determine the Young’s modulus observed in such a set up, we carried out nanoindentation measurements and molecular dynamics (MD) simulations based on classical force fields. This protocol allows us to gain mechanistic insights into the impact of structural defects, temperature, tensile and compression stress on the Young’s modulus of 2D MOFs.

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“…Bu et al. [ 119 ] have reported that this method can be used to explain the influence of water molecules on the mechanical behavior of the baghdadite matrix. For this purpose, several physical characteristics such as temperature, total energy, ultimate strength, Young's modulus, and interaction energy were recorded after 10 ns.…”

Section: Applications Of Baghdadite Ceramicmentioning

confidence: 99%

Recent advances on bioactive baghdadite ceramic for bone tissue engineering applications: 20 years of research and innovation (a review)

Sadeghzade

Liu²,

Wang³

et al. 2022

Materials Today Bio

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The computational study of moisture effect on mechanical behavior of baghdadite matrix via molecular dynamics approach

Cited by 7 publications

References 42 publications

Mechanistic insights into the deformation and degradation of a 2D metal organic framework

Mechanistic insights into the deformation and degradation of a 2D metal organic framework

Mechanistic insights into the deformation and degradation of a 2D MOF

Recent advances on bioactive baghdadite ceramic for bone tissue engineering applications: 20 years of research and innovation (a review)

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