The effect of interatomic potentials on the molecular dynamics simulation of nanometric machining

Oluwajobi, Akinjide O.; Chen, Xun

doi:10.1007/s11633-011-0588-y

Cited by 50 publications

(18 citation statements)

References 36 publications

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“…The structure of DS was quite regular with homogeneous microscopic characteristics, which resulted in gradient distribution of fluid flow velocity, wall shear stress and pressure [20,21] . The distribution of fluid flow velocity, wall shear stress and pressure in FS was multifarious resulting from the inhomogeneous microstructure, which was close to that of NS and compatibly used instead of natural bone.…”

Section: Discussionmentioning

confidence: 99%

Computational modeling of the fluid mechanical environment of regular and irregular scaffolds

Lin

Mei

2015

Int. J. Autom. Comput.

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Direct perfusion of three-dimensional cell-seeded biological scaffolds is known to enhance osteogenesis, which can be partly attributed to mechanical stimuli affecting cell proliferation and differentiation in the process of bone tissue regeneration. This study aimed to compare the hydrodynamic environment, including the distributions of fluid flow velocity, wall shear stress and pressure in pores filled with liquid, designed scaffold (DS), porous and biodegradable β-TCP (β-tricalcium phosphate) based on freeze-drying scaffold (FS) and dog s femora scaffold (NS). Gravity condition, inlet velocities of 1, 10, 100 and 1000 μm/s and medium viscosities of 1.003, 1.45 and 2.1 mPas were applied as the initial conditions. With an inlet fluid velocity of 100 m/s and a viscosity of 1.45 (10 −3 Pas, the simulation results of maximal and average wall shear stress were 15.675 mPas and 3.223 mPas for DS, 67.126 mPas and 5.949 mPas for FS, and 20.190 mPas and 1.629 mPas for NS. Variations of inlet fluid velocity and fluid viscosity produced corresponding proportional changes in fluid flow velocity, wall shear stress and pressure. DS and FS were evaluated in terms of simulation results and microstructure using NS as a reference standard. This methodology allows a greater insight into the complex concept of tissue engineering and will likely help in understanding and eventually improving the fluid-mechanical aspects.

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Section: Discussionmentioning

confidence: 99%

Computational modeling of the fluid mechanical environment of regular and irregular scaffolds

Lin

Mei

2015

Int. J. Autom. Comput.

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“…Their results showed that as the cutting depth decreases, the tangential cutting force decreases and that size effects exists in nanometric cutting. Oluwajobi & Chen, (2010a, 2011a, 2010b, 2011b, 2012 have conducted several MD simulations of nanometric machining. To show the effect of interatomic potentials on nanomachining, three popular potentials namely; EAM, Morse and the Lennand-Jones, were employed to model nanometric machining.…”

Section: Some Examples Of MD Simulation Of Nanomachiningmentioning

confidence: 99%

Molecular Dynamics Simulation of Nanoscale Machining

Oluwajobi¹

2012

Molecular Dynamics - Studies of Synthetic and Biological Macromolecules

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“…The MD method was initiated by Alder and Wainwright [1] in the US and Belak [2,3] pioneered its use for nanometric cutting studies. One of the major tasks in an MD simulation is the selection of adequate interatomic potentials [4]. In the same vein, it has been argued that the most important parameter in MD is the time step [5].…”

Section: Introductionmentioning

confidence: 99%

On Time Step in the Molecular Dynamics (MD) Simulation of Nanomachining

Oluwajobi

Chen

2017

SSP

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Abstract. The study of nanoscale machining phenomena and processes are effectively been carried out by using the molecular dynamics (MD) simulation. The MD provides explanation of material behaviour that are difficult to observe or even impossible through experiments. To carry out reliable simulations, the method depends on critical issues, which include the choice of appropriate interatomic potentials and the integration time step. The selection of the timestep in the MD simulation of nanomachining is the major focus of this investigation. A too low timestep would be computationally expensive and also a too high timestep would cause chaotic behaviour in the simulation. Computational experiments were conducted to check for the range of timestep that is appropriate for the simulation of nanomachining of copper. It was observed from the total energy variations, that time step in the range of 0.1 to 0.4 fs could be used to procure stable simulations in copper, for the configuation employed.

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The effect of interatomic potentials on the molecular dynamics simulation of nanometric machining

Cited by 50 publications

References 36 publications

Computational modeling of the fluid mechanical environment of regular and irregular scaffolds

Computational modeling of the fluid mechanical environment of regular and irregular scaffolds

Molecular Dynamics Simulation of Nanoscale Machining

On Time Step in the Molecular Dynamics (MD) Simulation of Nanomachining

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