• Proceedings of the Korean Vacuum Society Conference
• /
• 2000.02a
• /
• pp.142-142
• /
• 2000

We performed a total energy calculation of clean alumunum surfaces of three low indices based on a density functional theory with a local density approximation, using the Ceperly-Alder exhange correlation parametrized by Perdew and Zunger. Pseudopotentials were generated for Al of which the plane wave cut-off was 15Ry. We used Gaussian broadening of a Fermi level to accelerate the convergence of our calculation with the Gaussian energy smearing parameter of 0.005Ry. First, we determine the lattice constant of the aluminum of an face-centered-cubic structure to be 3.96 which is comparable to the experimental data of 4.05 . The cohesive energy of 4.20eV/atom and the bulk modulus of 0.775$\times$1012dyne/cm2 are also comparable to the experimental values of 3.39eV/atom and 0.772$\times$1012dyne/cm2, respectively. Then we investigated the surface relaxation of (100), (110) and (111) surfaces using a 9-layer slab separated by 6-layer thick vacuum. The results are consistent with the existing experimental results.

• Bulletin of the Korean Chemical Society
• /
• v.21 no.11
• /
• pp.1071-1076
• /
• 2000

Temperature dependent data of 13C spin-lattice relaxation times and NOE factors for methylene carbons at 50.3MHz and 125.5 MHz have been used to probe the local chain dynamics of poly(butylene terephthalate) (PBT) in solution phase. The interpretation of the relaxation data for methylene chain carbons in PBT was attempted on the basis of several proposed motional models, among which the DLM model was found to be superior. Analysis based on the DLM model indicated that the motion of the $OCH_2groups$ was more restricted compared with the central methylene carbon, which is consistent with conclusions from solid state experiments reported by other investigators. Librational amplitudes of terminal and central carbon of PBT were estimated to be $29.84^{\circ}$ and $32.01^{\circ}respectively.

• Journal of the Korean Magnetic Resonance Society
• /
• v.23 no.2
• /
• pp.40-45
• /
• 2019

The phase transition temperatures and thermodynamic properties of $(NH_4)_2MnCl_4{\cdot}2H_2O$ grown by the slow evaporation method were studied using differential scanning calorimetry and thermogravimetric analysis. A structural phase transition occurred at temperature $T_{C1}$ (=264 K), whereas the changes at $T_{C2}$ (=460 K) and $T_{C3}$ (=475 K) seemed to be chemical changes caused by thermal decomposition. In addition, the chemical shift and the spin-lattice relaxation time $T_{1{\rho}}$ were investigated using $^1H$ magic-angle spinning nuclear magnetic resonance (MAS NMR), in order to understand the role of $NH_4{^+}$ and $H_2O$. The rise in $T_{1{\rho}}$ with temperature was related to variations in the symmetry of the surrounding $H_2O$ and $NH_4{^+}$.

• Journal of the Korean Magnetics Society
• /
• v.5 no.1
• /
• pp.54-57
• /
• 1995

We have studied the room temperature $^{1}H$ nuclear magnetic relaxation in anisotropic antiferromagnet $MnCl_{2}.4H_{2}O$ using a wide range of $^{1}H$ NMR (nuclear magnetic resonance) field. Being a system of dense paramagnetic $Mn^{++}$ ions at room temperature, $MnCl_{2}.4H_{2}O$ shows some features that can be expected from dilute paramagnetic systems, as well as some results that drastically deviate from the dilute paramagnetic approximations. Besides, $^{1}H$ nuclei exhibit an anomalous deviation in the spin-lattice relaxation time ($T_{1}$) around the field of 0.7 T.

• Korean Journal of Food Science and Technology
• /
• v.34 no.6
• /
• pp.1062-1066
• /
• 2002

Low field NMR was employed to discriminate the geographical origin of sesame seeds from Sudan, China, and Korea. Sudan sesame seeds had the lowest contents of moisture and crude fat. Chemical components of Korean and Chinese sesame seeds were similar, whereas relaxation times $(T_1-IR,\;T_1-SR)$ measeured through spin-lattice relaxation pluse techniques using 20 MHz NMR showed significant difference (p0.05). Canonical discriminant analysis could be used to identify the habitat of sesame seeds with over 90% accuracy of NMR results. Non-destructive and fast NMR techniques can be applied to classify Korean sesame seeds from those of other origins.

• Bulletin of the Korean Chemical Society
• /
• v.13 no.3
• /
• pp.296-306
• /
• 1992

$^{13}C$ spin-lattice relaxation times were measured for n-alkanes of moderate chain length, ranging from n-octane to n-dodecane, under the condition of proton broad-band decoupling within the temperature range of 248-318 K in order to gain some insight into basic features of segmental motions occurring in long chain ploymeric molecules. The NOE data showed that except for methyl carbon-13 dipole-dipole interactions between $^{13}C$ and directly bonded $^1H$ provide the major relaxation pathway, and we have analyzed the observed $T_1data$ on the basis of the internal rotational diffusion theory by Wallach and the conformational jump theory by London and Avitabile. The results show that the internal rotational diffusion constants about C-C bonds in the alkane backbone are all within the range of $10^9\;-10^10\;sec^{-1}$ in magnitude while the mean lifetimes for rotational isomers are all of the order of $10^{-11}\;-10^{-10}$ sec. Analysis by the L-A theory predicts that activation energies for conformational interconversion between gauche and trans form gradually increase as we move from the chain end toward the central C-C bond and they are within the range of 2-4 kcal/mol for all the compounds investigated.

• Journal of Magnetics
• /
• v.9 no.1
• /
• pp.1-4
• /
• 2004

Three successive phase transitions in bis-n-octhylammonium hexachlorostannate, $(n-C_8H_{17}NH_3)_2SnCl_6$, were studied by means of the ^1H nuclear magnetic resonance linewidth and spin-lattice relaxation measurements. Unlike the compounds with longer hydrocarbon chains, the order-disorder and conformational nature were found to coexist in the phase transitions.

• Journal of Magnetics
• /
• v.2 no.2
• /
• pp.35-37
• /
• 1997

A sample of YBa2Cu3O7-x fluorinated by a high temperature (400$^{\circ}C$) gas exchange technique has been investigated by means of 19F NMR (nuclear magneti resonance) measurements in both superconducting and normal state. As a result, behaviors characteristic of the superconductor, including a peculiarity in the spin-lattice relaxation rate (1/T1) around 250 K, were observed.

• Journal of the Korean Chemical Society
• /
• v.39 no.5
• /
• pp.421-426
• /
• 1995

The hydrogels of hydrophilic three-dimensional methacrylate polymer networks were prepared from 2-hydroxyethyl methacrylate (HEMA) and ethylene glycol dimethacrylate (EDGMA) in aqueous solution. The interaction of water with the hydrophilic methacrylate polymers in the hydrogels was studied by pulse NMR spectroscopy. The spin-lattice relaxation times (T1) of low water content hydrogels showed the different double environments, resulting in two spin-lattice relaxation times (T1a and T1b). The values of T1a and T1b were 16.4${\times}$10-3 sec and 58.2${\times}$10-3 sec for a p(HEMA)-(10% H2O) system, and 13.2${\times}$10-3 sec and 23.1${\times}$10-3 sec for a crosslinked EGDMA-p(HEMA)-(10% H2O) system, respectively. The spin-spin relaxation times (T2) of the hydrogels were also measured as a function of water content in the p(HEMA)-(H2O)n and crosslinked EGDMA-p(HEMA)-(H2O)n system. The values of T2 were approximately 10 times less than those of T1 in agreement with the principles of spin relaxations.

• Elastomers and Composites
• /
• v.43 no.4
• /
• pp.259-263
• /
• 2008

An effect of low-temperature long-term thermal degradation on a degree of crystallinity of a low density polyethylene (LDPE) was investigated by using $^1H$ solid state nuclear magnetic resonance (SSNMR). Firstly, the long-term thermal treatment makes a color of LDPE from white to pale yellow which is indicative of thermal oxidation. Secondly, it makes the $^{1}H$ NMR spin-spin and spin-lattice relaxation times ($T_1$) to be long. Lastly, the degree of crystallinity of the semicrystalline aged-LDPE also decreases with thermal treatment. Above all, the $T_1$ increase is envisaged to be due to either a decrease of the amorphous regions governing overall spin-lattice relaxation mechanism in LDPEs or a dynamically restricted motion of specific molecular motions by intermolecular hydrogen bonding or crosslinking. However, since the decrease of crystallinity implies an increase of amorphous regions by the thermal treatment, the former case is contrast to our results. Accordingly, we concluded that the latter effect is responsible for the $T_1$ increase.