• Bulletin of the Korean Chemical Society
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• 제34권9호
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• pp.2711-2719
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• 2013

Hydrogen bonding interaction between alcohols and water molecules is an important characteristic in the aqueous solutions of alcohols. In this paper, a series of molecular dynamics simulations have been performed to investigate the aqueous solutions of low molecular weight alcohols (methanol, ethylene glycol and glycerol) at the concentrations covering a broad range from 1 to 90 mol %. The work focuses on studying the effect of the alcohols molecules on the hydrogen bonding of water molecules in binary mixtures. By analyzing the hydrogen bonding ability of the hydroxyl (-OH) groups for the three alcohols, it is found that the hydroxyl group of methanol prefers to form more hydrogen bonds than that of ethylene glycol and glycerol due to the intra-and intermolecular effects. It is also shown that concentration has significant effect on the ability of alcohol molecule to hydrogen bond water molecules. Understanding the hydrogen bonding characteristics of the aqueous solutions is helpful to reveal the cryoprotective mechanisms of methanol, ethylene glycol and glycerol in aqueous solutions.

• Bulletin of the Korean Chemical Society
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• 제33권7호
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• pp.2238-2246
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• 2012

Molecular dynamics simulations have been performed to investigate hydrogen bonding characteristics of hydroxyl groups in glucose aqueous solutions with different concentrations. The hydrogen bonding abilities and strength of different O and H atom types have been calculated and compared. The acceptor/donor efficiencies have been predicted and it has been found that: (1) O2-HO2 and O3-HO3 are more efficient intramolecular hydrogen bonding acceptors than donors; (2) O1-HO1, O4-HO4 and O6-HO6 are more efficient intramolecular hydrogen bonding donors than acceptors; (5) O1-HO1 and O6-HO6 are more efficient intermolecular hydrogen bonding acceptors than donors while hydroxyl groups O2-HO2 and O4-HO4 are more efficient intermolecular hydrogen bonding donors than acceptors. The hydrogen bonding abilities of hydroxyl groups revealed that: (1) the hydrogen bonding ability of OH2-$H_w$ is larger than that of hydroxyl groups in glucose; (2) among the hydroxyl groups in glucose, the hydrogen bonding ability of O6-HO6 is the largest and the hydrogen bonding ability of O4-HO4 is the smallest; (3) the intermolecular hydrogen bonding ability of O6-HO6 is the largest; (4) the order for intramolecular hydrogen bonding abilities (from large to small) is O2-HO2, O1-HO1, O3-HO3, O6-HO6 and O4-HO4.

• 한국원자력학회:학술대회논문집
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• 한국원자력학회 2005년도 춘계학술발표회
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• pp.493-494
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• 2005

• Bulletin of the Korean Chemical Society
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• 제10권5호
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• pp.463-465
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• 1989

• 대한기계학회:학술대회논문집
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• 대한기계학회 2008년도 추계학술대회A
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• pp.1788-1793
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• 2008

Classical molecular dynamics simulations (MDS) were conducted to simulate nano-sized cluster collisions with a weakly attractive static surface. Energy exchanges associated with the cluster collision and the adhesion probability are discussed. Routes of the energy exchanges and the kinetic energy loss are vastly altered in their mode according to the cluster incident velocity. In the elastic collision regime ($V_0$<0.1), most incident kinetic energy is recovered into the rebounding kinetic energy, but a little loss in the incident kinetic energy causes the cluster adhesion. Dissipated kinetic energy is converted into the rotational energy. In the weakly plastic collision regime (0.1<$V_0$<0.3), the transition from elastic to plastic collision occurs, and a large part of the released potential energy is converted into rebounding translational energy. For strongly plastic collisions ($V_0$>0.3), permanent cluster deformation occurs with extensive collapse of the lattice structure inducing a solid-to-solid phase transition; moreover, most of the cluster kinetic energy is converted into cluster potential and thermal energy.

• 한국표면공학회지
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• 제39권2호
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• pp.76-81
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• 2006

Molecular dynamics simulations were carried out to investigate physical sputtering of Fe(100) substrate due to energetic ion bombardments. Repulsive interatomic potentials at short internuclear distances were determined with ab initio calculations using the density functional theory. Bohr potentials were fitted to the ab initio results on diatomic pairs (Ar-Fe, Fe-Fe) and used as repulsive screened Coulombic potentials in sputtering simulations. The fitted-Bohr potentials improve the accuracy of the sputtering yields predicted by molecular dynamics for sputtering of Fe(100), whereas Moliere and ZBL potentials were found to be too repulsive and gave relatively high sputtering yields. In spite of assumptions and limitations in this simulation work, the sputtering yields predicted by the molecular dynamics method were in fairly good accordance with the obtainable experimental data in absolute values as well as in manner of the variation according to the Incident energy. Threshold energy for sputtering of Fe(100) substrate was found to be about 40 eV. Additionally, distributions of kinetic energies of sputtered atoms and their original depths could be obtained.

• 풍력에너지저널
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• 제2권2호
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• pp.30-37
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• 2011

A floating wind turbine dynamic simulation program, WindHydro, is newly developed taking into account wind inflow and incident wave. WindHydro consists of 5 modules, HDFloat for hydrodynamics, HDProp for hydrodynamic property calculation, HDMoor for mooring dynamics, AeroDyn for aerodynamics, DAFUL for multi-body dynamics with nonlinear elasticity, and interface program that connects each calculation module. A turbulent wind and regular wave load case is simulated for the 5-MW OC3-Hywind with a spar bouy platform and catenary mooring lines. The results are compared with the results of the FAST(developed by NREL). As a result, the overall system responses from WindHydro and FAST agree well although some differences in the generator responses are observed.

• International Journal of Vascular Biomedical Engineering
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• 제1권2호
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• pp.36-41
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• 2003

Both flow visualizations and computational fluid dynamics were performed to determine hemodynamics in a total cavopulmonary connection (TCPC) model for surgically correcting congenital heart defects. From magnetic resonance images, an anatomically correct glass model was fabricated to visualize steady flow. The total flow rates were 4, 6 and 8L/min and flow rates from SVC and IVC were 40:60. The flow split ratio between LPA and RPA was varied by 70:30, 60:40 and 50:50. A pressure-based finite-volume software was used to solve steady flow dynamics in TCPC models. Results showed that superior vena cava(SVC) and inferior vena cava(IVC) flow merged directly to the intra-atrial conduit, creating two large vortices. Significant swirl motions were observed in the intra-atrial conduit and pulmonary arteries. Flow collision or swirling flow resulted in energy loss in TCPC models. In addition, a large intra-atrial channel or a sharp bend in TCPC geometries could influence on energy losses. Energy conservation was efficient when flow rates in pulmonary branches were balanced. In order to increase energy efficiency in Fontan operations, it is necessary to remove a flow collision in the intra-atrial channel and a sharp bend in the pulmonary bifurcation.

• 한국수소및신에너지학회논문집
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• 제17권4호
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• pp.403-408
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• 2006

The plate reformer consisting of combustion chamber and reforming chamber for 25 kW MCFC stack has been operated and computational fluid dynamics was applied to estimate reactions and thermal fluid behavior in the reformer. The methane air 2-stage reaction was assumed in the combustion chamber, and three step steam reforming reactions were included in the calculation. Flow uniformity, reaction rate and species distribution, and temperature distribution were analyzed. In particular, temperature distribution was compared with the measurements to show good agreement in the combustion chamber, however, inappropriate agreement in the reformer chamber.

• International Journal of Aeronautical and Space Sciences
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• 제13권2호
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• pp.170-187
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• 2012

Recent years have seen an outpour of revived interest in the use of airships for a number of applications.Present day developments in materials, propulsion, solar panels, and energy storage systems and the need for a more eco-oriented approach to flight are increasing the curiosity in airships, as the series of new projects deployed in recent years show; moreover, the exploitation of the always mounting simulation capabilities in CAD/CAE, CFD and FEA provided by modern computers allow an accurate design useful to optimize and reduce the development time of these vehicles.The purpose of this contribution is to examine the different aspects of airship development with a review of current modeling techniques for airship dynamics and aerodynamics along withconceptual design and optimization techniques, structural design and manufacturingtechnologies and, energy system technologies. A brief history of airships is presented followed by an analysis of conventional and unconventional airships including current projects and conceptual designs.