• Journal of Environmental Science International
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• v.27 no.10
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• pp.901-906
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• 2018

Water and oxygen are two of the most essential molecules for many species on earth. Their unique properties have been studied in many areas of science. In this study, the interaction of water and oxygen molecules was observed at the nano-scale. Using molecular dynamics, a water droplet with 30,968 water molecules was simulated. Then, 501 oxygen molecules were introduced into the domain. A few oxygen molecules were attracted to the surface of the water droplet due to van der Waals forces, and some oxygen molecules actually entered the water droplet. These interactions were visualized and quantified at four temperatures ranging from 280 to 370 K. It was found that at high temperatures, there was a higher possibility of the oxygen molecules penetrating the water droplet than that at lower temperatures. However, at lower temperatures, oxygen molecules were more likely to be found interacting at the surface of the water droplet than at high temperatures.

• Proceedings of the Korean Vacuum Society Conference
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• 2015.08a
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• pp.133-133
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• 2015

Recently, it has been shown that the ${\omega}B97X-D/aVTZ$ method is strongly recommended as the best practical density functional theory(DFT) for rigorous and extensive studies of saturated or unsaturated $C_4F_8$ species because of its high performance and reliability especially for van der Waals interactions. All the feasible isomerization and dissociation paths of $C_4F_8$ molecules were investigated at this theoretical level and rate constants of their chemical reactions were computed by using variational transition-state theory for a deep insight into $C_4F_8$ reaction mechanisms. Fates and roles of C4F8 molecules and their fragments in plasma phases could be clearly explained based on our computational results.

• Proceedings of the Korean Vacuum Society Conference
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• 2015.08a
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• pp.63.1-63.1
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• 2015

The next generation electronics need to not only be smaller but also be more flexible. To meet such demands, van der Waals (vdW) heterostructures using two dimensional (2D) atomic crystals such as graphene, hexagonal boron nitride (h-BN) and transition metal dichalcogenides (TMDCs) have been attracted intensely. In particular, for high performance of vdW heterostructures device, ultraclean interface between stacked 2D atomic crystals should be guaranteed. In this talk, I will present fabrication and characterization of the vdW field effect transistors toward performance enhancement by employing TMDCs channel, h-BN insulating layer and graphene electrode. Furthermore, it will also be introduced the characterization and surface engineering of graphene for gas molecule sensor.

• BMB Reports
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• v.28 no.4
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• pp.363-367
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• 1995

E. coli methionyl-tRNA synthetase is one of the class I tRNA synthetases. The Tryptophane residue at the position 461 located in the C-terminal domain of the enzyme is a key amino acid for the interaction with the anticodon of $tRNA^{Met}$. W461 was replaced with other amino acids to determine the chemical requirement for the interaction with the anticodon of $tRNA^{Met}$. Saturation mutagenesis at the position 461 generated a total of 12 substitution mutants of methionyl-tRNA synthetase. All the mutants showed the same in vivo stability as the wild-type enzyme, suggesting that the amino acid substitutions did not cause severe conformational change of the protein The mutants containing tyrosine, phenylalanine, histidine and cysteine substitutions showed in vivo activity while all the other mutants did not. The comparison of the in vitro aminoacylation activities of these mutants showed that aromatic ring structure, Van der Waals volume and hydrogen bond potential of the amino acid residue at the position 461 are the major determinants for the interaction with the anticodon of $tRNA^{Met}$.

• Proceedings of the KSME Conference
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• 2004.11a
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• pp.400-403
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• 2004

We present a coarse-graining model to describe the mechanical behaviors of multi-walled carbon nanotubes. To find the atomic configuration in membrane-like nanostructure i.e. carbon nanotube, we employ interpolation functions and the associated element-variables that are defined in the subdivided region. Tersoff-Brenner potential is adopted for interaction of bonded atoms and also van der Waals force for non-bonded interaction. Moreover, we simulate the coarse-graining multi-walled carbon nanotubes with defects and its result is compared with that of perfect multi-walled carbon nanotubes.

• Proceedings of the KSME Conference
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• 2004.11a
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• pp.410-415
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• 2004

Molecular dynamics simulations of nanoimprint lithography in which a stamp with patterns is pressed onto amorphous poly-(methylmethacrylate) (PMMA) surface are performed to study the deformation of polymer. Force fields including bond, angle, torsion, inversion, van der Waals and electrostatic potential are used to describe the intermolecular and intramolecular force of PMMA molecules and stamp. Periodic boundary condition is used in horizontal direction and $Nos\acute{e}$-Hoover thermostat is used to control the system temperature. As the simulation results, the adhesion forces between stamp and polymer are calculated and the mechanism of deformation are investigated. The effects of the adhesion force and friction force on the polymer deformation are also studied to analyze the pattern transfer in nanoimprint lithography. The mechanism of polymer deformation is investigated by means of inspecting the indentation process, molecular configurational properties, and molecular configurational energies.

• Journal of Sensor Science and Technology
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• v.13 no.4
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• pp.316-320
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• 2004

The possibility to use powder consisting of fullerite microcrystallines as a device sensitive to the external axial mechanical load is considered. We suppose that the change of conductivity of fullerite microcrystalline powder as a function of external mechanical stress will be useful for the creation of nanoscale devices of sensor electronics. This new effect based on changing of intermolecular distance between fullerene molecules due to the action of external mechanical force, which can change the distance between fullerene molecules because of weak van der Waals interaction exists. The founded effect is quite linear and sensitive to external mechanical stress is better then in well-known pressure transducers is based on silicon technology.

• Textile Coloration and Finishing
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• v.6 no.4
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• pp.46-53
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• 1994

Polymer cationic agent was prepared by the initial polymerisation of epichlorohydrin followed by amination with diethylamine. Cotton fibre treated with the polymer (6~8% o.w.f.) is highly cationic and exhibit increased substantivity for reactive dyes under neutral to weakly acid conditions. The modified substrate could be dyed with reactive dyes without salt or a little salt from dye bath. The increased concentration of cationic agents resulted in an increase the colour yield. Futhermore, treated cotton has an electropositive surface charge. Adsorption of Reactive dye can be attributed to both van der waals force and electrostatic attraction.

• Transactions of the Korean Society for Noise and Vibration Engineering
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• v.21 no.9
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• pp.813-819
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• 2011

This paper predicted nonlinear dynamic responses of a cantilevered carbon nanotube(CNT) resonator incorporating the electrostatic forces and van der Waals interactions between the CNT cantilever and ground plane. The structural model of CNT includes geometric and inertial nonlinearities to investigate various phenomena of nonlinear responses of the CNT due to the electrostatic excitation. In order to solve this problem, we used Galerkin's approximation and the numerical integration techniques. As a result, the CNT nano-resonator shows the softening effect through saddle-node bifurcation near primary resonance frequency with increasing the applied AC and DC voltages. Also we can predict nonlinear secondary resonances such as superharmonic and subharmonic resonances. The superharmonic resonance of the nano-resonator is influenced by applied AC voltage. The period-doubling bifurcation leads to the subharmonic resonance which occurs when the nano-resonator is actuated by electrostatic forces as parametric excitation.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 2005.06a
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• pp.840-843
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• 2005

For an analysis of nonlinear dynamic behavior in carbon nanotube(CNT) an electrostatic force of CNT was investigated. The boundary condition in the CNT was assumed to clamped-clamped case at both ends. This type of CNT is widely used as micro and nano-sensors. For larger gaps in between sensor and electrode the van der Waals force can be ignored. The electrostatic force can be expressed as linear form using Taylor series. However, the first term of the series expansion was investigated here. The electrostatic force From this study we can conclude that for larger gaps the electrostatic force play an important role in determining the deflections as well as the pull-in voltage of simply supported switches.