• Coupled systems mechanics
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• v.6 no.3
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• pp.273-286
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• 2017

We present a simple and easy-to-implement lumped stiffness model to elucidate the load transfer mechanism among all individual tube shells and intertube van der Waals (vdW) interactions in transversely compressed multi-walled carbon nanotubes (CNTs). Our model essentially enables theoretical predictions to be made of the relevant transverse mechanical behaviors of multi-walled tubes based on the transverse stiffness properties of single-walled tubes. We demonstrate the validity and accuracy of our model and theoretical predictions through a quantitative study of the transverse deformability of double- and triple-walled CNTs by utilizing our recently reported nanomechanical measurement data. Using the lumped stiffness model, we further evaluate the contribution of each individual tube shell and intertube vdW interaction to the strain energy absorption in the whole tube. Our results show that the innermost tube shell absorbs more strain energy than any other individual tube shells and intertube vdW interactions. Nanotubes of smaller number of walls and outer diameters are found to possess higher strain energy absorption capacities on both a per-volume and a per-weight basis. The proposed model and findings on the load transfer and the energy absorption in multi-walled CNTs directly contribute to a better understanding of their structural and mechanical properties and applications, and are also useful to study the transverse mechanical properties of other one-dimensional tubular nanostructures (e.g., boron nitride nanotubes).

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.54-55
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• 2010

Vacancy defects in graphene can be created by electron or ion irradiation and those induce ripples which can change the electronic properties of graphene. Recently, the formation of defect structures such as vacancy defects and non-hexagonal rings has been reported in the high resolution transmission electron microscope (HR-TEM) of reduced graphene oxide [1]. In those HR-TEM images, it is noticed that the dislocations with pentagon-heptagon (5-7) pairs are formed and diffuses. Interestingly, it is also observed that two 5-7 pairs are separated and diffuse far away from each other. The separation of 5-7 pairs has been known to be due to their self-diffusion. However, from our tight-binding molecular dynamics simulation, it is found that the separation of 5-7 pairs is due to the diffusion of single vacancy defects and coalescence with 5-7 pairs. The diffusion and coalescence of single vacancy defects is too fast to be observed even in HR-TEM. We also implemented Van der Waals interaction in our tight-binding carbon model to describe correctly bi-layer and multi-layer graphene. The compressibility of graphite along c-axis in our tight-binding calculation is found to be in excellent agreement with experiment. We also discuss the difference between single layer and bi-layer graphene about vacancy diffusion and reconstruction.

• Tribology and Lubricants
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• v.36 no.5
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• pp.290-296
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• 2020

When two layers of carbon nanotube (CNT) arrays are loaded to mate, the free ends of individual CNTs come into contact at the interface of the two layers. This leads to a higher contact resistance due to a smaller contact region. However, when the free CNT ends of one array penetrate into the mating array, the contact region increases, effectively lowering the contact resistance. To explore the penetration of mating CNTs, we perform molecular dynamic simulations of a simple unit cell model, incorporating four CNTs in the lower array layer coupled with a single moving CNT on the upper layer. The interaction with neighboring CNTs is modelled by long-range carbon bond order potential (LCBOP I). The model structure is optimized by energy minimization through the conjugate gradient method. A NVT ensemble is used for maintain a room temperature during simulation. The time integration is performed through the velocity-Verlet algorithm. A significant vibrational motion of CNTs is captured when penetration is not available, resulting in a specific vibration mode with a high frequency. Due to this vibrational behavior, the random behaviors of CNT motion for predicting the penetration are confirmed under the specific gap distances between CNTs. Thus, the probability of penetration is examined according to the gap distance between CNTs in the lower array and the aspect ratio of CNTs. The penetration is significantly affected by the vibration mode due to the van der Waals forces between CNTs.

• Analytical Science and Technology
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• v.8 no.4
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• pp.519-527
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• 1995

The retention mechanism of Ni(II)-${\alpha}$-isonitroso-${\beta}$-diketone imine chelates in reversed-phase HPLC has been studied by examining the effect of temperature, mobile phase composition in acetonitrile-water mixture, and molecular structure on retention. The empirical retention equation was investigated to evaluate the properties of S (hydrophilic index). The value of the S index of the Ni(II) chelates decrease with the increasing column temperature and a linear relationship between S and log $k{_w}^{\prime}$ has been found. The results showed that the S index is influenced by the interaction between Ni(II) chelates and mobile phase. Molecular properties, van der Waals molar volume, polarizability and dipole moment, of the Ni(II) chelates were calculated by Cerius 2 program and the calculations were performed at Universal Force Field (UFF) model. The S value and log $k{_w}^{\prime}$ increase with decreasing the dipole moment of Ni(II) chelates.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.26 no.11
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• pp.821-825
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• 2013

Effect of multi-stacked layer (MSL), 0.1 mol (M) and 0.3 mol (M) hafnium oxide ($HfO_2$) alignment layers were fabricated via a solution-process for LCs orientation. The solutions were spin-coated and annealed in a furnace. MSL consists of three sub-layers using 0.1 M solution, mono-layer (ML) is composed of 0.3 M $HfO_2$ solution. Then ion-beam irradiation was treated with 1.8 keV for 2 min. $HfO_2$-based LC cells were investigated through photographs, pre-tilt angle using crystal rotation method, X-ray photoelectron spectroscopy (XPS) measurement, and surface roughness using atomic force microscopy(AFM) for their characteristic research. Good LC orientation characteristics were observed on MSL $HfO_2$ surface. The LC alignment mechanism on MSL $HfO_2$ and ML $HfO_2$ surfaces was attributed to van der Waals (VDW) interaction between the LC molecular and substrate surface.

• Natural Product Sciences
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• v.27 no.3
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• pp.208-215
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• 2021

𝛽-Patchoulene (𝛽-PAE) is a tricyclic sesquiterpene which performed many potential bioactivities and can be found in patchouli oil but in very low concentration. This study aimed to obtained 𝛽-PAE in high concentration by conversion of patchouli alcohol (PA) in patchouli oil under acid catalyzed reaction. Patchouli oil was fractinated by vacuum distillation at 96 kPa to get the fraction with the highest PA content. H₂SO₄ and ZnCl₂ were used respectively as homogeneous and heterogeneous acid catalysts in the conversion reaction of the selected fraction. Patchouli oil, the fractions and the products were analysed by using GC-MS and FTIR instruments. Moreover, the interaction of 𝛽-PAE to COX-2 protein was studied to understand the antiinflammation activity of 𝛽-PAE. The results showed that patchouli oil contains 25.3% of PA. The selected fraction which has the highest PA content (70.3%) was distilled at 151 - 152 ℃. The application of ZnCl₂ catalyst in conversion reaction did not succeed. In contrast, H₂SO₄ as a catalyst in acetic acid solvent succeeded in converting the overall fraction of PA to 𝛽-PAE. Furthermore, the molecular docking study of 𝛽-PAE against COX-2 enzyme showed van der Waals and alkyl-alkyl stacking interactions on ten amino acid residues.

• Journal of the Korean Chemical Society
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• v.65 no.2
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• pp.106-112
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• 2021

12 kinds of (-)-catechin derivatives were designed and synthesized. The catechin derivatives were evaluated their antioxidant activities using DPPH method. Most of them showed good antioxidant activity, particularly compounds 1d, 1e and 1j exhibited more activity than butylated hydroxytoluene (BHT). Molecular docking studies for compounds 1d, 1e and 1j with STAT1 showed not only sufficent characteristics binding cavity but also agreement with the observed biological activity. Acording to docking results, the compounds showed greater than hydrogen bonding, hydrophobic interactions, electrostatic interactions, and Van der Waals interactions as compared to the reference compound. They formed hydrogen bonds with important residues such as Lys566, His568, Leu570, and Phe644. The compounds showed a novel hydrogen bonding interaction with Arg649, which was not reported previously. Our results might suggest the compounds could serve as a novel anti-oxidant agent.

• Composites Research
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• v.20 no.2
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• pp.17-20
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• 2007

Superhydrophobic polytetrafluoroethylene ($Teflon^{(R)}$, Dupont) sub-micro and nanostructures were fabricated by the dipping method, based on anodization process in oxalic acid. The polymer sticking phenomenon during the replication creates the sub-microstructures on the negative polytetrafluoroethylene nanostructure replica. This process gives a hierarchical structure with nanostructures on sub-microstructures, which looks like the same structures as lotus leaf and enables commercialization. The diameter and the height of the replicated nano pillars were 40 nm and 40 um respectively. The aspect ratio is approximately 1000. The fabricated surface has a semi-permanent superhydrophobicity, the apparent contact angle of the polytetrafluoroethylene sub-micro and nanostructures is about $160^{\circ}$, and the sliding angle is less than $1^{\circ}$.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.213-213
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• 2013

Even weak van der Waals (vdW) adhesion between two-dimensional solids may perturbtheir various materials properties owing to their low dimensionality. Although the electronic structure of graphene has been predicted to be modified by the vdW interaction with other materials, its optical characterization has not been successful. In this report, we demonstrate that Raman spectroscopy can be utilized to detect a few % decrease in the Fermi velocity ($v_F$) of graphene caused by the vdW interaction with underlying hexagonal boron nitride (hBN). Our study also establishes Raman spectroscopic analysis which enables separation of the effects by the vdW interaction from those by mechanical strain or extra charge carriers. The analysis reveals that spectral features of graphene on hBN are mainly affected by change in vF and mechanical strain, but not by charge doping unlike graphene supported on $SiO_2$ substrates. Graphene on hBN was also found to be less susceptible to thermally induced hole doping.

• Bulletin of the Korean Chemical Society
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• v.35 no.8
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• pp.2494-2504
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• 2014

P38 mitogen activated protein (MAP) kinase is an important anti-inflammatory drug target, which can be activated by responding to various stimuli such as stress and immune response. Based on the conformation of the conserved DFG loop (in or out), binding inhibitors are termed as type-I and II. Type-I inhibitors are ATP competitive, whereas type-II inhibitors bind in DFG-out conformation of allosteric pocket. It remains unclear that how these allosteric inhibitors stabilize the DFG-out conformation and interact. Organosilicon compounds provide unusual opportunity to enhance potency and diversity of drug molecules due to their low toxicity. However, very few examples have been reported to utilize this property. In this regard, we performed docking of an inhibitor (BIRB) and its silicon analog (Si-BIRB) in an allosteric binding pocket of p38. Further, molecular dynamics (MD) simulations were performed to study the dynamic behavior of the simulated complexes. The difference in the biological activity and mechanism of action of the simulated inhibitors could be explained based on the molecular mechanics/generalized Born surface area (MM/GBSA) binding free energy per residue decomposition. MM/GBSA showed that biological activities were related with calculated binding free energy of inhibitors. Analyses of the per-residue decomposed energy indicated that van der Waals and non-polar interactions were predominant in the ligand-protein interactions. Further, crucial residues identified for hydrogen bond, salt bridge and hydrophobic interactions were Tyr35, Lys53, Glu71, Leu74, Leu75, Ile84, Met109, Leu167, Asp168 and Phe169. Our results indicate that stronger hydrophobic interaction of Si-BIRB with the binding site residues could be responsible for its greater binding affinity compared with BIRB.