• Journal of the Korean Chemical Society
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• v.65 no.1
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• pp.9-14
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• 2021

In this study, the DFT calculation was performed using the B3LYP/6-31G(d,p) basis sets for the reaction process in which phenanthrene decomposes due to the chain reaction of two OH radicals on phenanthrene in the gaseous state of 298 K at 1 atm. As a result of the calculation, even when two OH radicals act on phenanthrene in a chain, the reaction for producing phenanthren-9-ol is predicted to be more advantageous than the reaction for producing phenanthren-1-ol. On the other hand, it was predicted that the OH addition process at room temperature would be advantageous for the priority of the OH addition and H abstraction process.

• Proceedings of the KIEE Conference
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• 1994.07a
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• pp.147-149
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• 1994

In designing high efficiency electrical machines, calculation of iron loss is very important. And it is reported that in the induction motor and in the T-joint of 3 phase transformer, there occurred rotational magnetic field and much iron loss is generated owing to this field. In this paper, rotational power loss in the electrical machine under rotational magnetic field is discussed. Until now, loss analysis is based on the magnetic properties under alternating field. And with this one dimensional magnetic propertis, it is difficult to express iron loss under rotational field. In this paper, we used two dimensional magnetic property data for the numerical calculation of rotational power loss. We used finite element method for calculation and the analysis model is two dimensional magnetic property measurement system. We used permeability tensor instead of scalar permeability to present two dimensional magnetic properties. And in this case, we cannot uniquely define energy functional because of the asymmetry of the permeability tensor, so Galerkin method is used for finite element analysis.

• The Journal of the Korea Contents Association
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• v.7 no.10
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• pp.10-18
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• 2007

Today, third-generation(3G) of mobile communication service executing the video and TV. And low cost, high speed data rate will emerge communication of the fourth generation(4G) in future. So, in this paper we studied occupied frequency bandwidth of common technique criteria among the technique criteria for the 4G mobile communication of FDD-based on Up/Down-link. The mobile communication traffic is predicted Up/Down-link of non-symmetric in future. So we proposed the PHY layer parameters of occupied frequency bandwidth of Up/Down-link with both 1:3 and 1:6. We also verified this through the simulation. We proposed the occupied frequency bandwidth for the 4G mobile communication in this paper.

• Bulletin of the Korean Chemical Society
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• v.19 no.1
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• pp.93-98
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• 1998

The molecular geometries and harmonic vibrational frequencies of biphenyl in the ground and the first excited triplet states have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31G* basis set. Structural change occurs from a twisted benzene-like to a planar quinone-like form upon the excitation to the first excited state. Scaled harmonic vibrational frequencies for the ground state obtained from the B3LYP calculation show good agreement with the available experimental data. A few vibrational fundamentals for both states are newly assigned based on the B3LYP results.

• Bulletin of the Korean Chemical Society
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• v.8 no.3
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• pp.174-179
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• 1987

The results of an ab initio (6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in $CH_3F$ and $CF_4$ are reported. The results are compared with corresponding values obtained from a CNDO calculation. We have also analyzed the theoretical polar tensors into the charge, charge flux, and overlap contributions. The effective term charges of hydrogen atom appeared to be transferable among the fluoromethane molecules.

• Korean Journal of Materials Research
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• v.27 no.3
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• pp.127-131
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• 2017

Isosteric heat of hydrogen adsorption is one of the most important parameters required to describe solid-state hydrogen storage systems. Typically, it is calculated from adsorption isotherms measured at 77K (liquid N2) and 87K (liquid Ar). This simple calculation, however, results in a high degree of uncertainty due to the small temperature range. Therefore, the original Sievert type setup is upgraded using a heating and cooling device to regulate the wide sample temperature. This upgraded setup allows a wide temperature range for isotherms (77K ~ 117K) providing a minimized uncertainty (error) of measurement for adsorption enthalpy calculation and yielding reliable results. To this end, we measure the isosteric heats of hydrogen adsorption of two prototypical samples: activated carbon and metal-organic frameworks (e.g. MIL-53), and compared the small temperature range (77~87K) to the wide one (77K ~ 117K).

• Bulletin of the Korean Chemical Society
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• v.33 no.12
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• pp.4098-4102
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• 2012

The potential energy surface (PES) for the loss of HCN from the pyrimidine molecular ion has been explored using quantum chemical calculations. Possible reaction pathways to form five $C_3H_3N^{+{\bullet}}$ isomers have been obtained with Gaussian 4 model calculations. The rate constant for the HCN loss and the product branching ratio have been calculated using the Rice-Ramsperger-Kassel-Marcus theory on the basis of the obtained PES. The resultant rate constant agrees with the previous experimental result. By a kinetic analysis, it is proposed that the formation of $CH=CHC{\equiv}NH^{+{\bullet}}$ is favored near the dissociation threshold, while the formation of $CH=CHN{\equiv}CH^{+{\bullet}}$ is favored at high energies.

• Bulletin of the Korean Chemical Society
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• v.25 no.1
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• pp.55-58
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• 2004

In this study we have performed ab initio computer simulations to investigate the conformational characteristics of the tetramethoxycalix[4]arenes (1 and 2). The structures of four types (cone, partial cone, 1,2-alternate, and 1,3-alternate) of conformers for each compound have been optimized using ab initio RHF/6-31G and 6-31$G^{**}$ methods. General trends in relative stabilities of tetramethyl ether derivatives of calix[4]arene 1 and p-tert-butylcalix[4]arene 2 are similar and decrease in following order: partial cone (most stable) > cone > 1,3-alternate > 1,2-alternate. The calculated results of the most stable conformation of partial cone structure agree with the reported NMR experimental observations.

• Journal of Korean Home Economics Education Association
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• v.6 no.1
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• pp.7-33
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• 1994

The purpose of this study is to revise the food composition table based on commonly consumed single serving size of cooked food so the people can easily use the table in each meal. With this revised food composition table, everybody can easily calculate how much they eat, and plan the menu according to how much they need, so hopely contribute to reduce the leftover foods. Eighty-nine kinds of prepared food dishes were selected based on 13 home economics text books of the junior and high schools. The results are summarized as follows: Cooked food dishes comprise various kinds of rice dishes, korean style soups and stewes, fried, roasted or steamed fishes, vegetables and meats, and desserts. Single serving size of cooked food dishes are presented below: 1) rise : 180∼250g, 1(1/3)∼1(2/3)cup 2)soup:320∼400g, 1(1/2)∼2cup 3)pan fried fish or vegetable : 40∼70g 4)deep fried vegetable, fish or meat; 60g 5)kimchi :50g Single serving size of all other dishes are presented based upon the most commonly consumed amount in each meal by adult male.

• Bulletin of the Society of Naval Architects of Korea
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• v.13 no.1
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• pp.1-9
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• 1976

Using the computer programs for calculation of natural vibrations of ship's hull developed by the authors et al., an investigation into influences of various parameters on the accuracy of calculation was done through example calculations of a 30,000 DWT petroleum products carrier M/S Sweet Brier built by Korea Shipbuilding and Engineering Corporation. The methodical principles employed for the computer program development are as follows; (a) the ship system is reduced to an equivalent discrete elements system conforming to Myklestad-Prohl model, (b) the problem formulation is of transfer matrix method, and (c) to obtain solutions an extended $G\ddot{u}mbel's$ initial value method is introduced. The scope of the investigation is influences of number of discrete elements, choice of significant system parameters such as rotary inertia, bending stiffness and shear stiffness, and simplification of distributions of added mass and stiffness as trapezoidal ones referred to those of midship section on the calculation accuracy. From the investigation the followings are found out; (1) To obtain good results for the modes up to the seven-noded thirty or more divisions of the hull is desirable. For fundamental mode fifteen divisions may give fairly good results. (2) The influence of rotary inertia is negligibly small at least for the modes up to the 5- or 6- noded. (3) In the case of assuming either bending modes or shear modes the calculation results in considerably higher frequencies as compared with those based on Timoshenko beam theory. However, the calculation base on the slender beam theory surprisingly gives frequencies within 10% error for fundamental modes. (4) It is proved that to simplify distributions of added mass and stiffness as trapezoidal ones referred to those of midship section is a promising approach for the prediction of natural frequencies at preliminary design stage; provided good accumulation of data from similar type ships, we may expect to obtain natural frequencies within 5% error.