Unravelling ultrafast deformation mechanisms in surface deposition of titanium nanoparticles

Jami, Hesamodin; Jabbarzadeh, Ahmad

doi:10.1016/j.apsusc.2019.05.271

Cited by 27 publications

(11 citation statements)

References 44 publications

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“…Although the strain used is high, such a strain rate has been used in impact-induced deformation. 26 It is noted that the strain used is not comparable to experimental observations provided in the Introduction Section. The observations were used as a lead in this study.…”

Section: ■ Results and Discussionmentioning

confidence: 90%

“…Figures – show the stress–strain behavior of the PDMS eight-series and 12-series monomer nanopillars simulated at T = 300 K and ε̇ = 0.01% fs –1, from the initial state to complete rupture. Although the strain used is high, such a strain rate has been used in impact-induced deformation . It is noted that the strain used is not comparable to experimental observations provided in the Introduction Section.…”

Section: Resultsmentioning

confidence: 99%

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Molecular Dynamics Study of Poly(dimethylsiloxane) Nanostructure Distortion in a Soft Lithography Demolding Process

2019

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This study aims at investigating the distortion of poly(dimethylsiloxane) (PDMS) nanostructures in a soft lithography demolding process using molecular dynamics simulation. Experimental results show that after peeling, PDMS nanopillars became 10–60% longer in height than the mold size. Molecular dynamics simulations have been employed to plot the stress–strain curve of the nanopillars when subjected to uniaxial stress. Three force fields (COMPASS, CVFF, and PCFF) were used for modeling. The demolding process in soft lithography and nanoimprint lithography causes significant deformation in replication. The experimental results show clear signs of elongation after demolding. Molecular dynamics simulations are employed to study the stress–strain relationship of the PDMS nanopillars. The results from the simulation show that a PDMS nanopillar at temperature T = 300 K under tensile stress shows characteristics of flexible plastic under tensile stress and has a lower Young’s modulus, ultimate tensile stress, and Poisson’s ratio.

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Section: ■ Results and Discussionmentioning

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Study of Poly(dimethylsiloxane) Nanostructure Distortion in a Soft Lithography Demolding Process

2019

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“…They have shown that the anisotropy can be controlled by the height of the pillars and is only observed for hydrophilic surfaces. In practice, surface patterning can be achieved by various methods such as microcontact printing, photolithography, , and vapor or cold spray surface deposition. , Other recent practical patterning techniques such as microplasma jets, electrochemical etching, and using nanometer-scale particles have shown great potential in creating surfaces with desired wetting properties. Anisotropic wettability has attracted much interest due to its importance in developing microfluidic devices, molecular separation and sensing, and self-cleaning surfaces .…”

Section: Introductionmentioning

confidence: 99%

Anisotropic Wettability on One-Dimensional Nanopatterned Surfaces: The Effects of Intrinsic Surface Wettability and Morphology

2021

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Large-scale molecular dynamic simulations were conducted to study anisotropic wettability on one-dimensional (1D) nanopatterned surfaces. Hexadecane (C 16 H 34 ) and decane (C 10 H 22 ) nanodroplets were used as wetting liquids. Initially, surfaces with various intrinsic wettability (oleophobic and oleophilic) were produced using surface lattice size as a control parameter. These surfaces were subsequently patterned with 1D grooves of different sizes, and their anisotropic wettability was examined. The results show that anisotropic wettability strongly depends on intrinsic surface wettability and surface morphology. The results also demonstrate that the anisotropy in the contact angle is negligible for oleophobic surfaces. However, the anisotropy becomes more evident for oleophilic surfaces and increases with the degree of oleophilicity. Results suggest that anisotropy also depends on the surface morphology, including the patterns' width and height. Monitoring the droplet shape showed that more significant droplet distortion was associated with higher anisotropy. A clear association was lacking between the roughness ratio, r, and the degree of anisotropy. The observed average contact angle for 1D patterned oleophilic surfaces disagreed with the predicted values from the Wenzel theory. However, the theory could correctly predict the state of the droplet being Cassie−Baxter or Wenzel.

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“…Since the HAp coating is applied to titanium as a nano layer, the methods of DFT can be applied to the physics study of the processes during this reaction. Moreover, this topic attracted attention from the research audience, although only a few articles are available [19,[24][25][26][27][28][29][30]. In Jami and Jabbarzadeh [28][29][30] molecular dynamics (MD) simulations were used to find mechanical deformation, stress and temperature during the fast impact of a 3 nm HAp particle on a titanium surface.…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, this topic attracted attention from the research audience, although only a few articles are available [19,[24][25][26][27][28][29][30]. In Jami and Jabbarzadeh [28][29][30] molecular dynamics (MD) simulations were used to find mechanical deformation, stress and temperature during the fast impact of a 3 nm HAp particle on a titanium surface. The same authors [31] conducted computation research on deposition of (TiO2) nanoparticles on a titanium (Ti) substrate, using MD simulation with embedded potentials.…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemistry Estimation of Adhesion Strength of Hydroxyapatite with Titanium Substrate

Dashevskiy¹,

Todebush²

2021

RPM

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One of the ways to improve the fusion of an implant with bone tissue is through the use of biocompatible coatings, in particular, hydroxyapatite (HAp). It is important to assess the strength of the HAp adhesion to the implant. The measure of the strength of the bond of the coating with the substrate is the energy of this bond. Using density functional theory and molecular dynamics, the reaction path, reaction products, oscillation frequency, activation energy and bond energy between different combinations of component anions HAp and Ti (II) – the standard material of implants – are calculated. Using the computational chemistry software suite Gaussian 09 (Revision C.01 was used), the stable configurations of the reactants and products are found, and the binding energy of hydroxyapatite and titanium is then calculated based on the difference in ground energy of reactants and ground energy of products. Thus, the method of adhesion strength estimation between HAp coatings and Ti is proposed based on numerical calculations using MD software, and suggestions are provided on which conditions would be the best for optimal binding strength.

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Unravelling ultrafast deformation mechanisms in surface deposition of titanium nanoparticles

Cited by 27 publications

References 44 publications

Molecular Dynamics Study of Poly(dimethylsiloxane) Nanostructure Distortion in a Soft Lithography Demolding Process

Molecular Dynamics Study of Poly(dimethylsiloxane) Nanostructure Distortion in a Soft Lithography Demolding Process

Anisotropic Wettability on One-Dimensional Nanopatterned Surfaces: The Effects of Intrinsic Surface Wettability and Morphology

Quantum Chemistry Estimation of Adhesion Strength of Hydroxyapatite with Titanium Substrate

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