• Bulletin of the Korean Chemical Society
• /
• v.25 no.2
• /
• pp.198-202
• /
• 2004

Hydrogen bond is an important factor in the structures of carbohydrates. Because of great strength, short range, and strong angular dependence, hydrogen bonding is an important factor stabilizing the structure of carbohydrate. In this study, conformational properties and the hydrogen bonds in GlcNAc( ${\beta}$1,3)Gal(${\beta}$)OMe in DMSO are investigated through NMR spectroscopy and molecular dynamics simulation. Lowest energy structure in the adiabatic energy map was utilized as an initial structure for the molecular dynamics simulations in DMSO. NOEs, temperature coefficients, SIMPLE NMR data, and molecular dynamics simulations proved that there is a strong intramolecular hydrogen bond between O7' and HO3' in GlcNAc( ${\beta}$1,3)Gal(${\beta}$)OMe in DMSO. In aqueous solution, water molecule makes intermolecular hydrogen bonds with the disaccharides and there was no intramolecular hydrogen bonds in water. Since DMSO molecule is too big to be inserted deep into GlcNAc(${\beta}$1,3)Gal(${\beta}$)OMe, DMSO can not make strong intermolecular hydrogen bonding with carbohydrate and increases the ability of O7' in GlcNAc(${\beta}$1,3)Gal(${\beta}$)OMe to participate in intramolecular hydrogen bonding. Molecular dynamics simulation in conjunction with NMR experiments proves to be efficient way to investigate the intramolecular hydrogen bonding existed in carbohydrate.

• Bulletin of the Korean Chemical Society
• /
• v.26 no.12
• /
• pp.2001-2006
• /
• 2005

Glycoproteins and glycolipids play key roles in intracellular reactions between cells and their environments at the membrane surface. For better understanding of the nature of these events, it is necessary to know threedimensional structures of those carbohydrates, involved in them. Since carbohydrates contain many hydroxyl groups which can serve both as hydrogen bond donors and acceptors, hydrogen bond is an important factor stabilizing the structure of carbohydrate. DMSO is an aprotic solvent frequently used for the study of carbohydrates because it gives detailed insight into the intramolecular hydrogen bond network. In this study, conformational properties and the hydrogen bonds in $\beta$-lactose in DMSO are investigated by NMR spectroscopy and molecular dynamics simulations. NOEs, temperature coefficients, deuterium isotope effect, and molecular dynamics simulations proved that there is a strong intramolecular hydrogen bond between O3 and HO2' in $\beta$-lactose and also OH3 in $\beta$-lactose may form an intermolecular hydrogen bond with DMSO.

• 한국신재생에너지학회:학술대회논문집
• /
• 2006.06a
• /
• pp.9-12
• /
• 2006

We performed molecular dynamics simulations on the conventional MOF, IRMOF-14 and the catenated MOF with two MOF chains, IRMOF13, to find out rational design and synthetic strategies toward efficient hydrogen storage materials. The molecular dynamics calculations were done using Universal force fields and the analysis of result was performed during the NVE dynamics after preliminary NVT dynamics at 77K. The results showed the density of adsorbed hydrogen molecules was increased in the various pores created by catenation of MOFs while the large amount of volume in conventional MOF was not effectively utilized to store hydrogen. Those calculation results commonly showed the proper control of pore si Be for hydrogen storage into MOF by catenation would be one of the efficient ways to increase hydrogen capacity of MOFs.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2010.02a
• /
• pp.11-11
• /
• 2010

Supramolecualr ordering has been actively studied due to it's possible applications to the fabrication processes of nano-electronic devices. Van der Waals interaction and hydrogen bonding are frequently studied mechanisms for various molecular structures based on non-uniform charge distributions. Halogen atoms in molecules can have electrostatic interactions with similar strength. Big halogen atoms have strong non-uniform charge distributions. To study molecular orderings formed by hydrogen and halogen interactions, we chose a molecular system containing oxygen, hydrogen, and bromine atoms, a bromo-quinone. A two-dimensional molecular network was studied on Au(111) using a low-temperature scanning tunneling microscope. Bromo-quinonemolecules form self-assembled square grids having windmill structures. Their molecular orderings, chiral structures, and defects are explained in terms of hydrogen and halogen interactions.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2010.02a
• /
• pp.354-354
• /
• 2010

Supramolecualr ordering has been actively studied due to it's possible applications to the fabrication processes of nano-electronic devices. Van der Waals interaction and hydrogen bonding are frequently studied mechanisms for various molecular structures based on non-uniform charge distributions. Halogen atoms in molecules can have electrostatic interactions with similar strength. Big halogen atoms have strong non-uniform charge distributions. To study molecular orderings formed by hydrogen and halogen interactions, we chose a molecular system containing oxygen, hydrogen, and bromine atoms, a bromo-quinone. A two-dimensional molecular network was studied on Au(111) using a low-temperature scanning tunneling microscope. Bromo-quinone molecules form self-assembled square grids having windmill structures. Their molecular orderings, chiral structures, and defects are explained in terms of hydrogen and halogen interactions.

• Journal of the Computational Structural Engineering Institute of Korea
• /
• v.35 no.6
• /
• pp.325-331
• /
• 2022

Hydrogen embrittlement in metals has been a serious issue with regard to structural safety. In this study, molecular dynamics simulations revealed that the aggregation of hydrogen atoms at the crack tips suppresses the dislocation emission and thus results in cleavage fracture. A series of molecular dynamics simulations were performed considering factors such as the concentration of hydrogen atoms, loading rate, and diffusion coefficient. We investigated the conditions that minimize hydrogen embrittlement. The simulation results were consistent with the experimental results and used to quantify hydrogen embrittlement.

• Journal of Information Display
• /
• v.2 no.3
• /
• pp.18-31
• /
• 2001

We utilize Fourier transform infrared (IR) spectroscopy to probe intramolecular hydrogen bonding in $smectic-C^{\ast}$ liquid crystal phases. Infrared spectra of aligned smectic liquid crystal materials vs. temperature and of isotropic liquid crystal mixtures vs. concentration were measured in homologs, both with and without hydrogen bonding. Hydrogen bonding significantly changes the direction and magnitude of the vibrational dipole transition moments, causing marked changes in the IR dichroic absorbance profiles of hydrogen bonded molecular subfragments. A GAUSSIAN94 computation of the directions, magnitudes, and frequencies of the vibrational dipole moments of molecular subfragments shows good agreement with the experimental data. The results show that IR dichroism can be an effective probe of hydrogen bonding in liquid crystal phases.

• The Bulletin of The Korean Astronomical Society
• /
• v.44 no.1
• /
• pp.68.1-68.1
• /
• 2019

Using IPHAS $H{\alpha}$ data, we found bright $H{\alpha}$ regions inside the elongated $^{13}CO$ cavity around a Herbig star, MWC 1080. To investigate the ionized hydrogen regions and the molecular cavity, we perform near-IR high-resolution spectroscopic of hydrogen Brackett lines and molecular hydrogen lines by Immersion GRating INfrared Spectrograph (IGRINS) observations. We detected broad Brackett line series and sharp molecular lines with various velocity components. We present three ionized hydrogen regions (near MWC 1080A, MWC 1080E, and CO boundary) with different line widths, central radial velocities, and line ratios. We also show two spatially-separate $Br{\gamma}$ ${\lambda}2.1662{\mu}m$ peaks near MWC 1080A. To reveal a 3D structure of the cavity around MWC 1080, we try to use the detected sharp molecular lines.

• Coupled systems mechanics
• /
• v.3 no.4
• /
• pp.329-344
• /
• 2014

In this work, quantum molecular dynamics simulations (QMD) are preformed to study the hydrogen molecules in three types of carbon nanostructures, $C_{60}$ fullerene, (5,5) and (9,0) carbon nanotubes and graphene layers. Interactions between hydrogen and the nanostructures is of importance to understand hydrogen storage for the development of hydrogen economy. The QMD method overcomes the difficulties with empirical interatomic potentials to model the interaction among hydrogen and carbon atoms in the confined geometry. In QMD, the interatomic forces are calculated by solving the Schrodinger's equation with the density functional theory (DFT) formulation, and the positions of the atomic nucleus are calculated with the Newton's second law in accordance with the Born-Oppenheimer approximation. It is found that the number of hydrogen atoms that is less than 58 can be stored in the $C_{60}$ fullerene. With larger carbon fullerenes, more hydrogen may be stored. For hydrogen molecules passing though the fullerene, a particular orientation is required to obtain least energy barrier. For carbon nanotubes and graphene, adsorption may adhere hydrogen atoms to carbon atoms. In addition, hydrogen molecules can also be stored inside the nanotubes or between the adjacent layers in graphite, multi-layer graphene.

• Journal of Hydrogen and New Energy
• /
• v.12 no.4
• /
• pp.257-265
• /
• 2001

Placing a hydrogen conducting, methanol impermeable metallic barrier like palladium (Pd) is a well-known method for preventing methanol crossover through solid polymer electrolyte for direct methanol fuel cells (DMFC). Applying a bias potential between the anode and the barrier can further develop this concept so that the hydrogen transfer rate is enhanced. Since hydrogen diffuses in Pd as atomic form while it moves through nafion electrolyte as ion, it has to be reduced or oxidized whenever it passes the interface formed by Pd and the electrolyte. We performed experiments to measure the hydrogen transport through the Pd membrane placed in Nafion electrolyte of hydrogen/oxygen fuel cell (PEMFC). Applying a bias potential between the hydrogen electrode of the cell and the Pd membrane facilitated the hydrogen passage through the Pd membrane. The results show that the cell current measured with the Pd membrane placed reached almost 40 % the value measured with the cell without Pd membrane. It was found that the current flown through the bias path is only a few percent of the cell current.