• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
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• pp.107-107
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• 2011

Supramolecular structures of anthraquinone molecules on a metallic surface are studied using scanning tunneling microscope (STM) under ultrahigh-vacuum conditions. When we deposited anthraquinone molecules on Au(111) substrate, the molecules formed three different phases (Chevron type, tetragon type and disordered type) on the surface. Based on our STM measurements, we proposed models for the observed molecular structures. Chevrons are consisted of several molecular chains, which make well-ordered two-dimensional islands by some weak interrow interactions and we could observe tetragon structures which make array of (111) metallic surface. each molecular rows in the chevrons are stabilized by two parallel O-H hydrogen bonds and disordered structures are observed 1-dimensional phase with hydrogen bond. First-principles calculations based on density functional theory are performed to reproduce the proposed models. Distances and energy gains for each intermolecular bond are estimated. In this presentation, we explain possible origins of these molecular structures in terms of hydrogen bonds, Van der Waals interactions and molecule-substrate interactions.

• 한국우주과학회:학술대회논문집(한국우주과학회보)
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• 한국우주과학회 2004년도 한국우주과학회보 제13권1호
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• pp.99-99
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• 2004

We detected and analyzed molecular hydrogen fluorescence in the Taurus Cloud using the Far-ultraviolet Imaging Spectrograph (FIMS) on the STSAT-1 which was launched at SeP. 27 2003. FIMS is optimized for observing diffuse emission lines in the interstellar medium in the wavelength bands of 900-l150 and 1300-1700 angstrom. The Taurus region is a local molecular cloud which is good for studying molecular hydrogen fluorescence emissions. (omitted)

• 한국수소및신에너지학회논문집
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• 제11권3호
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• pp.127-136
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• 2000

Molecular dynamics simulations have been carried out to investigate the scattering and penetration properties of hydrogen ions with the normal incident angle to Ni (100) surface. The initial kinetic energies of hydrogen ions range from 100 to 1,600 eV. The simulation results are used to assess the applicabilities of theoretical predictions based on the binary collision approximation, and, in the high kinetic regime, theoretical results for scattering energies were shown to he a good agreement with molecular simulations. The angle dependencies on both scattering and penetration distributions were found in the longitudinal direction, but not in the azimuthal direction except for the high kinetic energy of 1,600 eV.

• Nuclear Engineering and Technology
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• 제56권3호
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• pp.893-899
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• 2024

In a secondary cooling system of a sodium-cooled fast reactor (SFR), rapid detection of hydrogen due to sodium-water reaction (SWR) caused by water leakage from a heat exchanger tube of a steam generator (SG) is important in terms of safety and property protection of the SFR. For hydrogen detection, the hydrogen detectors using atomic transmission phenomenon of hydrogen within Ni-membrane were used in Japanese proto-type SFR "Monju". However, during the plant operation, detection signals of water leakage were observed even in the situation without SWR concerning temperature up and down in the cooling system. For this reason, the study of a new hydrogen detector has been carried out to improve stability, accuracy and reliability. In this research, the authors focus on the difference in composition of hydrogen and the difference between the background hydrogen under normal plant operation and the one generated by SWR and theoretically estimate the hydrogen behavior in liquid sodium by using ultra-accelerated quantum chemical molecular dynamics (UA-QCMD). Based on the estimation, dissolved H or NaH, rather than molecular hydrogen (H₂), is the predominant form of the background hydrogen in liquid sodium in terms of energetical stability. On the other hand, it was found that hydrogen molecules produced by the sodium-water reaction can exist stably as a form of a fine bubble concerning some confinement mechanism such as a NaH layer on their surface. At the same time, we observed experimentally that the fine H₂ bubbles exist stably in the liquid sodium, longer than previously expected. This paper describes the comparison between the theoretical estimation and experimental results based on hydrogen form in sodium in the development of the new hydrogen detector in Japan.

• 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.

• 천문학회보
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• 제41권2호
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• pp.40.1-40.1
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• 2016

We present the far-ultraviolet fluorescent molecular hydrogen ($H_2$) emission map observed with FIMS/SPEAR for ~76% of the sky. The fluorescent $H_2$ emission is found to be saturated by strong dust extinction at the optically thick, Galactic plane region. However, the extinction-corrected intensity of fluorescent $H_2$ emission is found to have strong linear correlations with the well-known tracers of the cold interstellar medium, such as the E(B-V) color excess, neutral hydrogen column density N(HI), $H{\alpha}$ emission, and CO $J=1{\rightarrow}0$ emission. The all-sky molecular hydrogen column density map is also obtained using a photodissociation region model. We also derive the gas-to-dust ratio, hydrogen molecular fraction ($f_{H2}$), and $CO-to-H_2$ conversion factor ($X_{CO}$) of the diffuse interstellar medium. The gas-to-dust ratio is consistent with the standard value $5.8{\times}10^{21}atoms\;cm^{-2}mag^{-1}$, and the $X_{CO}$ tends to increase with E(B-V), but converges to the Galactic mean value $1.8{\times}10^{20}cm^{-2}K^{-1}km^{-1}s$ at optically thick regions with E(B-V)>2.0.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.38-38
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• 2011

Covalently bonded halogen ligands possess unusual charge distributions, attracting both electrophilic and nucleophilic molecular ligands to form halogen bonds. In many biochemical systems, halogen bonds and hydrogen bonds coexist. The interplay between halogen and hydrogen bonds has been actively studied in various three-dimensional bulk molecular co-crystals. It was found that halogen bonds could be complementary to hydrogen bonds due to their similar bond strength and dissimilar directionality. In those ensemble-averaging approaches, however, it was not possible to extract local information such as individual bond configurations and nano-level domain structures, which is a crucial part of supramolecular studies. In this study, we directly visualize the individual molecular configuration of a brominated molecule and the role of halogen bonds on Au(111) using scanning tunneling microscopy. The precise arrangement of observed molecular structures was reproduced by first-principle studies and explained in the context of halogen and hydrogen bonds. We discuss the distances and the strengths of the observed halogen bonds and hydrogen bonds, which are consistent with previous bulk data.

• 한국수소및신에너지학회논문집
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• 제33권5호
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• pp.507-514
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• 2022

There is growing interest in sustainable energy sources that can reduce fossil fuel dependence and environmental pollution while meeting rapidly growing energy demands. Hydrogen have been investigated as one of the ideal alternative energies because it has relatively high efficiency without emitting pollutants. The light-sensitized enzymatic (LSE) system, which uses hydrogenase-enzymes, is one of the methods towards economically feasible system configurations that enhance the rate of hydrogen generation. Hydrogenase is an enzyme that catalyzes a reversible reaction that oxidizes molecular hydrogen or produces molecular hydrogen from protons and electrons. In this paper, utilization of [NiFe]-hydrogenase (from Pyrococcus furiosus) in photoelectrochemical hydrogen production system such as handling, immobilization, physicochemical and electrochemical analysis, process parameters, etc. was introduced.

• 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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• 제15권10호
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• pp.852-856
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• 1994

A series of aliphatic hydrocarbons, methane to hexane in the liquid state, are modeled with the molecular mechanical potential parameters treating all hydrogen degrees of freedom explicitly. Thermodynamic properties (heat capacities and heats of vaporization) are calculated from relatively short (20ps) molecular dynamics trajectories. The liquid state structures are also examined through various radial distribution functions. Molecular dynamics simulations reproduce experimentally measured properties within a few percent errors, thus indicate that the present set of all-hydrogen parameters is suitable for simulating macromolecular systems in bulk.