Reinforcing Potential of 2D Nanofiller in Polyethylene: A Molecular Dynamics Approach

Chaurasia, Ankur; Singh, Sandeep Kumar; Parashar, Avinash

doi:10.1007/978-981-19-3092-8_11

Cited by 2 publications

(3 citation statements)

References 70 publications

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“…In all simulation processes, the Velocity-Verlet and Leap-Frog algorithms are commonly used for numerical integration of motion, which differ mainly in velocity and position calculation requirements. The Velocity-Verlet algorithm is a superior choice for MD simulations due to its ability to prevent energy dissipation and its high computational efficiency compared with the Leap-Frog algorithm [45][46][47][48][49]. The initial specimen was relaxed to reach energy minimization states using the conjugate gradient method, with maximum force and energy tolerances of 10 × 10 −13 eV per square nanometer and 10 × 10 −15 eV per square nanometer, respectively.…”

Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulations Correlating Mechanical Property Changes of Alumina with Atomic Voids under Triaxial Tension Loading

2023

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The functionalization of nanoporous ceramics for applications in healthcare and defence necessitates the study of the effects of geometric structures on their fundamental mechanical properties. However, there is a lack of research on their stiffness and fracture strength along diverse directions under multi-axial loading conditions, particularly with the existence of typical voids in the models. In this study, accurate atomic models and corresponding properties were meticulously selected and validated for further investigation. Comparisons were made between typical material geometric and elastic properties with measured results to ensure the reliability of the selected models. The mechanical behavior of nanoporous alumina under multiaxial stretching was explored through molecular dynamics simulations. The results indicated that the stiffness of nanoporous alumina ceramics under uniaxial tension was greater, while the fracture strength was lower compared to that under multiaxial loading. The fracture of nanoporous ceramics under multi-axial stretching, was mainly dominated by void and crack extension, atomic bond fracture, and cracking with different orientations. Furthermore, the effects of increasing strain rates on the void volume fraction were found to be similar across different initial radii. It was also found that the increasing tension loading rates had greater effects on decreasing the fracture strain. These findings provide additional insight into the fracture mechanisms of nanoporous ceramics under complex loading states, which can also contribute to the development of higher-scale models in the future.

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Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulations Correlating Mechanical Property Changes of Alumina with Atomic Voids under Triaxial Tension Loading

2023

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“…Hydrogels are polymer chains. The interaction between these chains at the atomistic level can be easily captured using some of the commonly available interatomic potentials that are either reactive 142–144 or nonreactive 113–133,145–160,162,163 . Reactive force field (ReaxFF) 176 and reactive empirical bond order potential (AIREBO) 177 are reactive type force fields, while the optimized potential for liquid simulation (OPLS) 178 is a nonreactive force field.…”

Section: Atomistic Techniques To Study Hydrogelsmentioning

confidence: 99%

“…The interaction between these chains at the atomistic level can be easily captured using some of the commonly available interatomic potentials that are either reactive [142][143][144] or nonreactive. [145][146][147][148][149][150][151][152][153][154][155][156][157][158][159][160]162,163 Reactive force field (ReaxFF) 176 and reactive empirical bond order potential (AIREBO) 177 are reactive type force fields, while the optimized potential for liquid simulation (OPLS) 178 is a nonreactive force field. Apart from these, various reliable force fields have been employed by many researchers to simulate the properties of polymer-based hydrogels, such as consistent valence force field (CVFF), 179 DREIDING force field, 180 CHARMM, 181 and COMPASS.…”

Section: Hydrogelsmentioning

confidence: 99%

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Kumar

Parashar

2023

WIREs Comput Mol Sci

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Hydrogel is a three-dimensional cross-linked hydrophilic network that can imbibe a large amount of water inside its structure (up to 99% of its dry weight). Due to their unique characteristics of biocompatibility and flexibility, it has found applications in diversified fields, including tissue engineering, drug delivery, biosensors, and agriculture. Even though hydrogels are widely used in the biomedical field, their lower mechanical strength still limits their application to its full potential. Hydrogels can be reinforced with organic, inorganic, and metal-based nanofillers to improve their mechanical strength. Due to improved computational power, computational-based techniques are emerging as a leading characterization technique for nanocomposites and hydrogels. In nanomaterials, atomistic description governs the mechanical strength and thermal behavior that realized atomistic level simulations as an appropriate approach to capture the deformation governing mechanism. Among atomistic simulations, the molecular dynamics (MD)-based approach is emerging as a prospective technique for simulating neat and nanocomposite-based hydrogels' mechanical and thermal behavior. The success and accuracy of MD simulation entirely depend on the force field. This review article will compile the force field employed by the research community to capture the atomistic interactions in different nanocomposite-based hydrogels. This article will comprehensively review the progress made in the atomistic approach to study neat and nanocomposite-based hydrogels' properties. The authors have enlightened the challenges and limitations associated with the atomistic modeling of hydrogels.

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Reinforcing Potential of 2D Nanofiller in Polyethylene: A Molecular Dynamics Approach

Cited by 2 publications

References 70 publications

Molecular Dynamics Simulations Correlating Mechanical Property Changes of Alumina with Atomic Voids under Triaxial Tension Loading

Molecular Dynamics Simulations Correlating Mechanical Property Changes of Alumina with Atomic Voids under Triaxial Tension Loading

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

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