• Bulletin of the Korean Chemical Society
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• v.35 no.3
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• pp.899-904
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• 2014

The atomic structures and electronic properties of six classical and nonclassical $H_2O$@$C_{24}$ fullerene regioisomers are systematically studied using the hybrid density functional B3LYP method and M06-2X method with empirical dispersion in conjunction with the 6-31G(d,p) basis sets. The charge transfer, frontier orbitals, dipole moment, energy gap between the HOMO and LUMO, and volume change of the $C_{24}$ cage are analyzed upon encapsulation of a $H_2O$ molecule in each $C_{24}$ regioisomer. All encapsulation processes are endothermic and the relative stabilities of six $C_{24}$ fullerene regioisomers change upon encapsulation of $H_2O$.

• Proceedings of the KSME Conference
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• 2007.05b
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• pp.2165-2170
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• 2007

At nanoscales, the Boltzmann transport equation (BTE) can best describe the behavior of phonons which are energy carriers in crystalline materials. Through this study, the phonon transport in some micro/nanoscale problems was simulated with the Monte Carlo method which is a kind of the stochastic approach to the BTE. In the Monte Carlo method, the superparticles of which the number is the weighted value to the actual number of phonons are allowed to drift and be scattered by other ones based on the scattering probability. Accounting for the phonon dispersion relation and polarizations, we have confirmed the one-dimensional transient phonon transport in ballistic and diffusion limits, respectively. The thermal conductivity for GaAs was also calculated from the kinetic theory by using the proposed model. Besides, we simulated the electrostatic discharge event in the NMOS transistor as a two-dimensional problem by applying the Monte Carlo method.

• International Journal of Precision Engineering and Manufacturing
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• v.5 no.4
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• pp.28-35
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• 2004

Stimulated by novel phenomena observed in molecular aggregates, recent developments in engineering fields of microscopic scales are creating tremendous opportunities for future nanotechnology-based applications. Investigation in the field involves sub-nanosecond or sub-micrometer interactions between extremely small systems, but researches, to date in these physical extremes have been quite limited. Here, we shed light on some of nanoscale phenomena using molecular dynamics simulation: visualization of various phenomena of nanoscales and exploration of size-dependent mechanical properties.

• Tribology and Lubricants
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• v.11 no.5
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• pp.128-135
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• 1995

Atomic force microscopy/friction force microscopy (AFM/FFM) techniques are increasingly used for tribological studies of engineering surfaces at scales, ranging from atomic and molecular to microscales. These techniques have been used to study surface roughness, adhesion, friction, scratching/wear, indentation, detection of material transfer, and boundary lubrication and for nanofabrication/nanomachining purposes. Micro/nanotribological studies of single-crystal silicon, natural diamond, magnetic media (magnetic tapes and disks) and magnetic heads have been conducted. Commonly measured roughness parameters are found to be scale dependent, requiring the need of scale-independent fractal parameters to characterize surface roughness. Measurements of atomic-scale friction of a freshly-cleaved highly-oriented pyrolytic graphite exhibited the same periodicity as that of corresponding topography. However, the peaks in friction and those in corresponding topography were displaced relative to each other. Variations in atomic-scale friction and the observed displacement has been explained by the variations in interatomic forces in the normal and lateral directions. Local variation in microscale friction is found to correspond to the local slope suggesting that a ratchet mechanism is responsible for this variation. Directionality in the friction is observed on both micro- and macro scales which results from the surface preparation and anisotropy in surface roughness. Microscale friction is generally found to be smaller than the macrofriction as there is less ploughing contribution in microscale measurements. Microscale friction is load dependent and friction values increase with an increase in the normal load approaching to the macrofriction at contact stresses higher than the hardness of the softer material. Wear rate for single-crystal silicon is approximately constant for various loads and test durations. However, for magnetic disks with a multilayered thin-film structure, the wear of the diamond like carbon overcoat is catastrophic. Breakdown of thin films can be detected with AFM. Evolution of the wear has also been studied using AFM. Wear is found to be initiated at nono scratches. AFM has been modified to obtain load-displacement curves and for nanoindentation hardness measurements with depth of indentation as low as 1 mm. Scratching and indentation on nanoscales are the powerful ways to screen for adhesion and resistance to deformation of ultrathin fdms. Detection of material transfer on a nanoscale is possible with AFM. Boundary lubrication studies and measurement of lubricant-film thichness with a lateral resolution on a nanoscale have been conducted using AFM. Self-assembled monolyers and chemically-bonded lubricant films with a mobile fraction are superior in wear resistance. Finally, AFM has also shown to be useful for nanofabrication/nanomachining. Friction and wear on micro-and nanoscales have been found to be generally smaller compared to that at macroscales. Therefore, micro/nanotribological studies may help def'me the regimes for ultra-low friction and near zero wear.

• Smart Structures and Systems
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• v.21 no.1
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• pp.65-74
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• 2018

In this article, an analytic non-classical model for the free vibrations of nanobeams accounting for surface stress effects is developed. The classical continuum mechanics fails to capture the surface energy effects and hence is not directly applicable at nanoscale. A general beam model based on Gurtin-Murdoch continuum surface elasticity theory is developed for the analysis of thin and thick beams. Thus, surface energy has a significant effect on the response of nanoscale structures, and is associated with their size-dependent behavior. To check the validity of the present analytic solution, the numerical results are compared with those obtained in the scientific literature. The influences of beam thickness, surface density, surface residual stress and surface elastic constants on the natural frequencies of nanobeams are also investigated. It is indicated that the effect of surface stress on the vibrational response of a nanobeam is dependent on its aspect ratio and thickness.

• Steel and Composite Structures
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• v.49 no.6
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• pp.603-614
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• 2023

In this paper, frequency analysis of curved functionally graded (FG) nanobeam by consideration of deepness effect has been studied. Differential transform method (DTM) has been used to obtain frequency responses. The nonlocal theory of Eringen has been applied to consider nanoscales. Material properties are supposed to vary in radial direction according to power-law distribution. Differential equations and related boundary conditions have been derived using Hamilton's principle. Finally, by consideration of nonlocal theory, the governing equations have been derived. Natural frequencies have been obtained using semi analytical method (DTM) for different boundary conditions. In order to study the effect of deepness, the deepness term is considered in strain field. The effects of the gradient index, radius of curvature, the aspect ratio, the nonlocal parameter and interaction of aforementioned parameters on frequency value for different boundary conditions such as clamped-clamped (C-C), clamped-hinged (C-H), and clamped-free (C-F) have been investigated. In addition, the obtained results are compared with the results in previous literature in order to validate present study, a good agreement was observed in the present results.