• Bulletin of the Korean Chemical Society
• /
• 제12권3호
• /
• pp.265-270
• /
• 1991

Theoretical calculations on the stabilization energies of framework atoms in hydrolyses Co(Ⅱ )-exchanged zeolite A were made using some potential energy functions and optimization program. The protons which are produced by hydrolysis of $[Co(H_2O)_n]^{2+}$ ion in large cavity showed a tendency to attack the framework oxygen atom O(1) preferentially, and the oxygen atom O(4) within OH- ion was coordinated at Al atom. The weakness of bonds between T(Si, Al) and oxygen by attack of proton and too large coordination number around small aluminum atom will make the framework of Co(Ⅱ)-exchanged zeolite A more unstable. The stabilization energy of $Co_4Na_4$-A framework (- 361.57 kcal/mol) was less than that of thermally stable zeolite A($Na_{12-}$A: - 419.68 kcal/mol) and greater than that of extremely unstable Ba(Ⅱ)-exchanged zeolite A($Ba_{6-}$A: - 324.01 kcal/mol). All the data of powder X-ray diffraction, infrared and Raman spectroscopy of Co(Ⅱ)-exchanged zeolite A showed the evidence of instability of its framework in agreement with the theoretical calculation. Three different groups of water molecules are found in hydrated Co(Ⅱ )-exchanged zeolite A; W(Ⅰ) group of water molecules having only hydrogen-bonds, W(Ⅱ) group water coordinated to $Na^+$ ion, ans W(Ⅲ) group water coordinated to Co(Ⅱ) ion. The averaged interaction energy of each water group shows the decreasing order of W(Ⅲ)>W(Ⅱ)>W(Ⅰ).

• Bulletin of the Korean Chemical Society
• /
• 제33권5호
• /
• pp.1561-1565
• /
• 2012

The structures of the four lowest alanine conformers, along with their radical cations and the effect of ionization on the intramolecular proton transfer process, are studied using the density functional theory and MP2 method. The energy order of the radical cations of alanine differs from that of the corresponding neutral conformers due to changes in the basicity of the $NH_2$ group upon ionization. Ionization favors the intramolecular proton transfer process, leading to a proton-transferred radical-cation structure, [$NH_3{^+}-CHCH_3-COO{\bullet}$], which contrasts with the fact that a proton-transferred zwitterionic conformer is not stable for a neutral alanine in the gas phase. The energy barrier during the proton transfer process is calculated to be about 6 kcal/mol.

• Transactions on Electrical and Electronic Materials
• /
• 제2권3호
• /
• pp.1-6
• /
• 2001

A simulation method is proposed to study the amorphous structure of carbon nitride. The material properties of a non-uniform nitrogen distribution in an amorphous CN matrix can be studied. The cohesive energy of a group of randomly generated atoms can be minimized to find the relative positions of atoms. From the calculated configuration of atoms, many properties of amorphous carbon nitride can be calculated such as bulk modulus, P-V curve, sp$^3$/sp$^2$ ratio of carbon, and vibrational spectra. The calculation shows that the cohesive energy of non-uniform nitrogen distribution is lower than that of a uniform distribution. This may suggest that the regular structure of carbon nitride can at most be metastable. It is not easy to incorporate nitrogen atoms into a carbon matrix.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.140-146
• /
• 2016

Using density functional Theory, we studied local structure of liquid ethylene glycol and 1,3-propanediol. For both liquid, making intramolecular hydrogen bonding is not preferred, because relative energy between with and without intramolecular hydrogen bond is only -1.95kcal/mol, which is far less than intermolecular hydrogen bonding energy, about -7.5kcal/mol. Also, hydrogen bond induce polarization of hydroxyl group and make $2^{nd}$ hydrogen bond more stronger. This effect was small in intramolecular hydrogen bond of ethylene glycol. When considering energy per hydrogen bond, making only one intermolecular hydrogen bond for ethylene glycol pair is energetically favored, while two intermolecular hydrogen bond can be formed in 1,3-propanediol pair.

• Bulletin of the Korean Chemical Society
• /
• 제19권5호
• /
• pp.569-575
• /
• 1998

Investigation of the structure of the gangliosides has proven to be very important in the understanding of their biological roles. We have determined the tertiary structure of asialoganglioside GM1 $(GA_1)$ using NMR spectroscopy and distance geometry calculations. All of the structures are very similar except the glycosidic torsion angles in the ring IV and ring III linkages. There are two low-energy structures for GA1, G1 and G2. G1 differs from G2 only in the IV-III glycosidic linkages and the orientation of acetamido group in ring III. There is a stable intramolecular hydrogen bond between the third hydroxyl group in ring I and the ring oxygen atom in ring II. Also, there may be a weak hydrogen bond between the second hydroxyl group in ring IV and the acetamido group in ring III. Small coupling constants of $^3J_{IH3,IOH3}\; and\; ^3J_{IVH2,IVOH2}$ support this result. Overall structural features of $(GA_1)$ are very similar to those of $(GM_1)$. It implicates that specificities of the sugar moieties in GM1 are caused not by their tertiary foldings, but mainly by the electrostatic interactions between the polar sialic acid and its receptors. Since it is evident that $(GA_1)$ is more hydrophobic than $(GA_1)$, a receptor with a hydrophobic binding site can recognize the $(GA_1)$ better than $(GA_1)$. Studies on the conformational properties of $(GA_1)$ may lead to a better understanding of the molecular basis of its functions.

• Current Optics and Photonics
• /
• 제3권5호
• /
• pp.438-444
• /
• 2019

In this theoretical study, a line-defect photonic-crystal waveguide hosted in an annular photonic crystal was demonstrated to provide high-performance slow light with a wide band, low group-velocity dispersion, and a large normalized delay-bandwidth product. Combined with structural-parameter optimization and selective optofluid injection, the normalized delay-bandwidth product could be enhanced to a large value of 0.502 with a wide bandwidth of 58.4 nm in the optical-communication window, for a silicon-on-insulator structure. In addition, the group-velocity dispersion is on the order of $10^5$ ($ps^2/km$) in the slow-light region, which could be neglected while keeping the signal transmission unchanged.

• KSII Transactions on Internet and Information Systems (TIIS)
• /
• 제7권8호
• /
• pp.2042-2060
• /
• 2013

In wireless sensor networks (WSNs), energy efficiency is one of the most essential design considerations, since sensor nodes are resource constrained. Group communication can reduce WSNs communication overhead by sending a message to multiple nodes in one packet. In this paper, in order to simultaneously resolve the transmission security and scalability in WSNs group communications, we propose a hierarchical cluster-based secure and scalable group key management scheme, called HRKT, based on logic key tree and route key tree structure. The HRKT scheme divides the group key into cluster head key and cluster key. The cluster head generates a route key tree according to the route topology of the cluster. This hierarchical key structure facilitates local secure communications taking advantage of the fact that the nodes at a contiguous place usually communicate with each other more frequently. In HRKT scheme, the key updates are confined in a cluster, so the cost of the key updates is reduced efficiently, especially in the case of massive membership changes. The security analysis shows that the HRKT scheme meets the requirements of group communication. In addition, performance simulation results also demonstrate its efficiency in terms of low storage and flexibility when membership changes massively.

• Bulletin of the Korean Chemical Society
• /
• 제7권5호
• /
• pp.391-395
• /
• 1986

MNDO calculations were carried out to determine reactant complexes and transition states of the $S_N2$ reactions of $CH_3X\;+\;Y^-\;{\to}\;CH_3Y\;+\;X^-$ where X = F, Cl, CN and Y = CN, OH, F, Cl. The leaving group ability was found to vary inversely with the activation barrier, which in turn was mainly ascribable to the deformation energies accompanied with bond stretching of C-X bond and inversion of $CH_3$ group. The nucleophilicity was shown to be in the order $Cl^->F^->OH^->CN^-$ but the effect on the activation barrier was relatively small compared with that of the leaving group. The bond breaking and bond formation indices and energy decomposition analysis showed that the TS for the reaction of $CH_3$Cl occurs in the early stage of the reaction coordinate relative to that of $CH_3$F. It has been shown that the potential energy surface (PES) diagrams approach can only accommodate thermodynamic effects but fails to correlate intrinsic kinetic effects on the TS structure.

• Journal of Microbiology and Biotechnology
• /
• 제33권4호
• /
• pp.485-492
• /
• 2023

Methylorubrum extorquens, a facultative methylotroph, assimilates C₁ compounds and accumulates poly-β-hydroxylbutyrate (PHB) as carbon and energy sources. The ethylmalonyl pathway is central to the carbon metabolism of M. extorquens, and is linked with a serine cycle and a PHB biosynthesis pathway. Understanding the ethylmalonyl pathway is vital in utilizing methylotrophs to produce value-added chemicals. In this study, we determined the crystal structure of the mesaconyl-CoA hydratase from M. extorquens (MeMeaC) that catalyzes the reversible conversion of mesaconyl-CoA to β-methylmalyl-CoA. The crystal structure of MeMeaC revealed that the enzyme belongs to the MaoC-like dehydratase domain superfamily and functions as a trimer. In our current MeMeaC structure, malic acid occupied the substrate binding site, which reveals how MeMeaC recognizes the β-methylmalyl-moiety of its substrate. The active site of the enzyme was further speculated by comparing its structure with those of other MaoC-like hydratases.

• 천문학논총
• /
• 제30권2호
• /
• pp.521-523
• /
• 2015

The Milky Way did not form in isolation, but is the product of a complex evolution of generations of mergers, collapses, star formation, supernovae and collisional heating, radiative and collisional cooling, and ejected nucleosynthesis. Moreover, all of this occurs in the context of the cosmic expansion, the formation of cosmic filaments, dark-matter haloes, spiral density waves, and emerging dark energy. This paper summarizes a review of recent attempts to reconstruct this complex evolution. We compare simulated properties with various observed properties of the Local Group. Among the generic features of simulated systems is the tendency for galactic halos to form within the dark matter filaments that define a supergalactic plane. Gravitational interaction along this structure leads to a streaming flow toward the two dominant galaxies in the cluster. We analyze this alignment and streaming flow and compare with the observed properties of Local-Group galaxies. Our comparison with Local Group properties suggests that some dwarf galaxies in the Local Group are part of a local streaming flow. These simulations also suggest that a significant fraction of the Galactic halo formed at large distances and arrived later along these streaming flows.