• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2005년도 춘계학술대회
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• pp.538-541
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• 2005

In tapping mode atomic force microscopy(TM-AFM). the vibro-contact response of a resonating tip is used to measure the nanoscale topology and other properties of a sample surface. However, the nonlinear tip-surface interact ions can affect the tip response and destabilize the tapping mode control. Especially it is difficult to obtain a good scanned image of high adhesion surfaces such as polymers and biomoleculars using conventional tapping mode control. In this study, theoretical and experimental investigations are made on the nonlinear dynamics and control of TM-AFM. To analyze the complex dynamics and control of the tapping tip, the classical contact models are adopted due to the surface adhesion. Also we report the surface adhesion is an additional important parameter to determine the control stability of TM-AFM. In addition, we prove that it is more adequate to use Johnson-Kendall-Roberts (JKR) contact model to obtain a reasonable tapping response in AFM for the soft and high adhesion samples.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회A
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• pp.332-336
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• 2007

Temperature is an essential process variable in nanoimprint lithography(NIL) where the temperature varies between room temperature and above the glass transition temperature. To simulate NIL process, we employ both the Nose-Poincare method for temperature controlled molecular dynamics(MD) and force field for polymer material i.e. polymethyl methacrylate(PMMA), which is most widely selected as NIL resist. Nose-Poincare method, which convinces the conservation of Hamiltonian structure and time-reversal symmetry, overcomes the drawbacks inherent in the conventional methods such as Nose thermostat and Nose-Hoover thermostat. Thus, this method exhibits enhanced numerical stability even when the temperature fluctuation is large. To describe PMMA, we adopt the force field which account for bond stretch, bending, torsion, inversion, partial charge, and van der Waals energy.

• Interaction and multiscale mechanics
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• 제1권4호
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• pp.437-448
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• 2008

This paper examined the stability of high-dense dislocation substructures (HDDSs) associated with martensite laths in High Cr steels supposed to be used for FBR, based on a series of dislocation dynamics (DD) simulations. The DD simulations considered interactions of dislocations with impurity atoms and precipitates which substantially stabilize the structure. For simulating the dissociation processes, a point defect model is developed and implemented into a discrete DD code. Wall structure composed of high dense dislocations with and without small precipitates were artificially constructed in a simulation cell, and the stability/instability conditions of the walls were systematically investigated in the light of experimentally observed coarsening behavior of the precipitates, i.e., stress dependency of the coarsening rate and the effect of external stress. The effect of stress-dependent coarsening of the precipitates together with application of external stress on the subsequent behavior of initially stabilized dislocation structures was examined.

• Geomechanics and Engineering
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• 제19권5호
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• pp.383-392
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• 2019

How to safely and economically dispose mining tailings is a challenge to mine operators. This paper presents an alternative upstream method for tailings dam construction, termed as the template construction method (TCM), which has been successfully implemented at Zhelamuqing tailings impoundment since 2004. By the beginning of 2015, the tailings dam wall had reached 95 m in height for the 46 upstream raises, with the total height of the dam including the starter dyke being 128 m. The proposed TCM is relatively simple and cost-effective and provides a good way for constructing rapidly raising tailings dam based on this case.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2008년도 춘계학술대회논문집
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• pp.660-661
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• 2008

Nanotubes fabricated with diverse materials show different hydrophobic properties. The hydrophobic property is one of key properties for possible applications to ion channels due to their affinity. This study focuses on the structures of water molecules inside nanotubes with varying hydrophobicity using molecular dynamics simulation. Hydrophobicity here is determined by varying the attraction term in Lennard-Jones potential. The number of water molecules inside hydrophilic nanotubes increase, as expected, and their mobilities also increase. This trend is rather discrete with increasing number of water molecules and this discreteness is attributed to hydrogen bond. We plan to perform energy analysis to understand these structural results.

• Journal of Mechanical Science and Technology
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• 제18권12호
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• pp.2104-2113
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• 2004

Surface degreasing method with premixed flame is proposed as the removal method of adherent impurities on materials. Effects of adherent molecular thickness and surface potential energy on evaporation rate of adherent molecules and molecular evaporation mechanism were investigated and discussed in the present study. Evaporation processes of adherent molecules on surface molecules were simulated by the molecular dynamics method to understand thermal phenomena on evaporation processes of adherent molecules by using high temperature gas like burnt gas. The calculation system was composed of a high temperature gas region, an adherent molecular region and a surface molecular region. Both the thickness of adherent molecules and potential parameters affceted the evaporation rate of adherent molecules and evaporation mechanism in molecular scale.

• Nuclear Engineering and Technology
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• 제47권3호
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• pp.284-292
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• 2015

A numerical calculation with the commercial computational fluid dynamics code CFX-14.0 was conducted for a test facility simulating the Canadian deuterium uranium moderator thermal-hydraulic. Two kinds of moderator thermal-hydraulic tests at Stern Laboratories Inc. were performed in the full geometric configuration of the Canadian deuterium uranium moderator circulating vessel, which is called a calandria tank, housing a matrix of horizontal rod bundles simulating calandria tubes. The first of these tests is the pressure drop measurement of a cross flow in the horizontal rod bundles. The other is the local temperature measurement on the cross section of the horizontal cylinder vessel simulating the calandria system. In the present study, the full geometric details of the calandria tank are incorporated in the grid generation of the computational domain to which the boundary conditions for each experiment are applied. The numerical solutions are reviewed and compared with the available test data.

• 한국수산과학회지
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• 제49권6호
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• pp.815-822
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• 2016

The cationic biopolymer chitosan has several applications in medicine. Chitosan is the deacetylated derivative of chitin, the second most abundant naturally occurring polymer. Recent studies have investigated the relationship between chitosan and antibacterial activity. However, the molecular interactions and mechanisms have not been detailed. This study used molecular dynamics simulations to study interactions between chitosan and anionic bacterial membranes (POPE-POPG) and electrically neutral non-bacterial membranes (POPC). We calculated the free energy using umbrella sampling to compare the interactions between membranes and chitosan in different protonation states. Fully protonated chitosan interacted most strongly with the bacterial membranes, but weakly with non-bacterial membranes. These results suggest that electrostatic interactions are the main mechanism of the antibacterial activity of chitosan, and they provide insights into the design of novel antibacterial and antimicrobial agents.

• Bulletin of the Korean Chemical Society
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• 제24권1호
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• pp.95-98
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• 2003

Enantioselectivity of the propranolol on β-cyclodextrin was simulated by molecular modeling. Monte Carlo (MC) docking and molecular dynamics (MD) simulations were applied to investigate the molecular mechanism of enantioselective difference of both enantiomeric complexes. An energetic analysis of MC docking simulations coupled to the MD simulations successfully explains the experimental elution order of propranolol enantiomers. Molecular dynamics simulations indicate that average energy difference between the enantiomeric complexes, frequently used as a measure of chiral recognition, depends on the length of the simulation time. We found that, only in case of much longer MD simulations, noticeable chiral separation was observed.

• Ocean Systems Engineering
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• 제5권2호
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• pp.55-76
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• 2015

Of all the six degrees of freedom, the roll motion of a ship is the most poorly understood and displays complicated phenomena. Due to the low potential wave damping at the natural frequency, the effective analysis of ship roll dynamics comes down to the accurate estimation of the viscous roll damping. This paper provides overview of the importance of roll damping and an extensive literature review of the various viscous roll damping prediction methods applied by researchers over the years. The paper also discusses in detail the current state of the art estimation of viscous roll damping for ship shaped structures. A computer code is developed based on this method and its results are compared with experimental data to demonstrate the accuracy of the method. While some of the key references describing this method are not available in English, some others have been found to contain typographic errors. The objective of this paper is to provide a comprehensive summary of the state of the art method in one place for future reference.