• Journal of Environmental Science International
• /
• v.22 no.4
• /
• pp.407-413
• /
• 2013

The flow of sewage has been studied for hundreds of years. Reducing drag in pipes can allow sewer to be removed easily and quickly. Drag reduction is not only a macroscale issue. Physical and chemical properties of the nano-scale can affect flow at the macroscopic scale. In this paper the predictability of hydrophobicity at the nano-scale is studied. Molecular dynamics simulations were used to calculate the range of contact angles of water droplets in equilibrium on a pillared graphite surface. It was found that at a pillar height of two graphite layers there was the largest range of contact angles. It is observed that at this height the droplet begins to transition from the Wenzel state to the Cassie-Baxter state. Surfaces with larger pillar heights have much larger contact angles corresponding to a more hydrophobic surface. Silicon dioxide was also simulated in the water droplet. The contaminant slight decreased the contact angle of the water droplet.

• Proceedings of the KSME Conference
• /
• 2007.05a
• /
• pp.527-531
• /
• 2007

The classical continuum theory-based thin film model is independent of their size and the surface effect can be ignored. But the surface to bulk ratio becomes very large in nano-size structures such as nano film, nano wire and nano beam. In this case, surface effect plays an important role and its contribution of the surface effect must be considered. Molecular dynamics simulation has been a conventional way to analyze these ultra-thin structures but structures in the range between submicro and micro are difficult to analyze by classical molecular dynamics due to the restriction of computing resources and time. Therefore, in present study, the continuum-based method is considered to predict the overall physical and mechanical properties of the structures in nano-scale, especially, for the thin-film. The proposed continuum based-thin plate finite element is efficient and reliable for the prediction of nano-scale film behavior.

• Proceedings of the KSME Conference
• /
• 2004.04a
• /
• pp.547-550
• /
• 2004

We present a multiscale scheme which describes the dynamic pictures of atoms in the multiple length-scale systems. Large-scale atomic systems are reduced to coarse grained system by the quasicontinuum, of which the dynamic pathways are rendered by the action-derived molecular dynamics proved effective for multiple time-scale problems such as rare events. Adatom diffusions on the metal (001) surface are selected for our numerical examples. The energy barriers of the diffusions and the real dynamic trajectories of the adatoms are calculated.

• Journal of Advanced Marine Engineering and Technology
• /
• v.31 no.8
• /
• pp.932-938
• /
• 2007

The interaction between adherent molecules and gas molecules was modeled in molecular scale and simulated by the molecular dynamics method in order to understand the evaporation and removal processes of adherent molecules on metallic surface using high temperature gas flow. Methanol molecules were chosen as adherent molecules to investigate effects of adhesion quantify and gas molecular collisions because the industrial oil has too complex structures of fatty acid. The effects of adherent quantify, gas temperature and surface temperature for the evaporation rate of adherent molecules and the molecular removal mechanism were investigated and discussed in the present study. Evaporation and removal rates of adherent molecules from metallic surface calculated by the molecular dynamics method showed the similar dependence on surface temperature shown in the experimental results.

• The Bulletin of The Korean Astronomical Society
• /
• v.44 no.1
• /
• pp.43.2-43.2
• /
• 2019

In many astrophysical systems, smooth large-scale variations coexist with small-scale fluctuations. For example, a large-scale velocity or density gradient can exist in molecular clouds that have small-scale fluctuations by turbulence. In redshifted 21cm observations, we also have two types of signals - the Galactic foreground emissions that change smoothly and the redshifted 21cm signals that fluctuate fast in frequency space. In many cases, the large-scale variations make it difficult to extract information on small-scale fluctuations. We propose a simple technique to remove smooth large-scale variations. Our technique relies on multi-point structure functions and can obtain the magnitudes of small-scale fluctuations. It can also be used to design filters that can remove large-scale variations and retrieve small-scale data. We discuss how to apply our technique to irregularly spaced data, such as rotation measure observations toward extragalactic radio point sources.

• BMB Reports
• /
• v.49 no.3
• /
• pp.149-158
• /
• 2016

Plants have evolved a vast chemical cornucopia to support their sessile lifestyles. Man has exploited this natural resource since Neolithic times and currently plant-derived chemicals are exploited for a myriad of applications. However, plant sources of most high-value natural products (NPs) are not domesticated and therefore their production cannot be undertaken on an agricultural scale. Further, these plant species are often slow growing, their populations limiting, the concentration of the target molecule highly variable and routinely present at extremely low concentrations. Plant cell and organ culture constitutes a sustainable, controllable and environmentally friendly tool for the industrial production of plant NPs. Further, advances in cell line selection, biotransformation, product secretion, cell permeabilisation, extraction and scale-up, among others, are driving increases in plant NP yields. However, there remain significant obstacles to the commercial synthesis of high-value chemicals from these sources. The relatively recent isolation, culturing and characterisation of cambial meristematic cells (CMCs), provides an emerging platform to circumvent many of these potential difficulties.

• Journal of Energy Engineering
• /
• v.18 no.2
• /
• pp.125-131
• /
• 2009

Physical characteristics of metals such as hardness, wear-resistance and corrosion-resistance can be artificially controlled by ion implantation. The interaction between ion and solid surface was modeled in molecular scale and simulated by the molecular dynamics method in order to understand the ion implantation mechanism. From the microscopic point of view, the molecular behaviors were observed for improving characteristics of ion implantation. For these purposes, the implantation mechanism and the influences of incident energy, surface temperature and molecular weight were discussed in this study. As the results, the penetration probability was even decreased if incident energy was exceeded any values in the case of high temperature of solid surface. Moreover, it was confirmed that ion implantation into solid surface with amorphous state could be more effective for some conditions.

• Journal of Photoscience
• /
• v.3 no.3
• /
• pp.147-151
• /
• 1996

Dynamics of contact ion-pair between 1, 2, 4, 5-tetracyanobenzene anion and cation of biphenyl derivatives was investigated on the picosecond time scale. Solvent effect on the electron transfer was observed and electron transfer rates were examined using Marcus equation which contains distance dependence of the electron transfer rate in the frequency factor, along with the consideration of molecular shape. From the discussion based on disk model for molecular shape, contribution of interring torsional motion of biphenyl to the inner-sphere reorganization energy is strongly suggested, which leads to the physical explanation for the observed solvent effect on the rate of electron transfer.

• Bioinformatics and Biosystems
• /
• v.1 no.2
• /
• pp.89-94
• /
• 2006

Mass spectrometry (MS) is widely applied for high throughput proteomics analysis. When large-scale proteome analysis experiments are performed, it generates massive amount of data. To search these proteomics data against protein databases, fully automated database search algorithms, such as Mascot and SEQUEST are routinely employed. At present, it is critical to reduce false positives and false negatives during such analysis. In this review we have focused on aspects of automated protein identification using tandem mass spectrometry (MS/MS) spectra and validation of the protein identifications of two most common automated protein identification algorithms Mascot and SEQUEST.

• Proceedings of the KSME Conference
• /
• 2007.05b
• /
• pp.1912-1915
• /
• 2007

The disjoining pressure is critical in modeling the transport phenomena in small scales. They are very useful in characterizing the non-continuum effects that are not negligible in heat and mass transports in the film of less than submicro-scales. We present he disjoining pressure of thin film absorbed on solid substrate using Molecular Dynamics Simulation (MD). The disjoining pressure with respect to the film thickness is accurately calculated in the resolution of a molecular scale. The characteristics of the pressure are discussed regarding the molecular nature of the fluid system like molecular diameter and intermolecular interaction. Also, the MD results are compared with those based on the macroscopic approximation of the slab-like density profile. Significant discrepancy is observed when the effective film thickness is less than several molecular diameter