• 대한화학회지
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• 제65권1호
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• pp.9-14
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• 2021

이 연구에서는 1기압 298 K 기체 상태에서 페난트렌에 두 개의 OH 라디칼이 연쇄적으로 작용하여 페난트렌이 분해되는 반응 과정을 B3LYP/6-31G(d,p) 기저함수를 사용하여 DFT 계산을 수행하였다. 계산 결과 두 개의 OH 라디칼이 연쇄적으로 페난트렌에 작용하는 경우에도 phenanthren-9-ol 생성 반응이 phenanthren-1-ol 생성 반응보다 유리할 것으로 예측된다. 한편 OH 첨가와 H 추출 과정에 대한 우선성은 상온에서 OH 첨가 과정이 유리할 것으로 예측되었다.

• 대한전기학회:학술대회논문집
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• 대한전기학회 1994년도 하계학술대회 논문집 A
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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.

• 한국콘텐츠학회논문지
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• 제7권10호
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• pp.10-18
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• 2007

현재 이동통신 서비스는 TV 및 비디오를 서비스하는 3세대(3G) 이동통신이 이루어지고 있다. 그리고 향후 보다 낮은 비용과 빠른 전송속도를 갖는 4세대(4G) 이동통신이 도래할 것이다. 따라서 본 논문에서는 4세대 이동통신을 위한 기술기준 요소 중 송수신단의 공통 기술기준인 점유 주파수 대역폭을 FDD기반으로 설계하였다. 이동통신의 전송특성은 상/하향의 비대칭적인 통신 트래픽이 예상된다. 따라서 본 논문에서는 상/하향의 점유주파수 대역폭을 1:3과 1:6인 경우를 고려하여 물리계층 파라미터를 제안하였다. 또한 설계된 물리계층 파라미터를 모의실험을 통해 검증하였다. 본 논문의 결과를 4세대 이동통신을 위한 점유주파수 대역폭으로 제안한다.

• Bulletin of the Korean Chemical Society
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• 제19권1호
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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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• 제8권3호
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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.

• 한국재료학회지
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• 제27권3호
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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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• 제33권12호
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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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• 제25권1호
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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.

• 한국가정과교육학회지
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• 제6권1호
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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.

• 대한조선학회지
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• 제13권1호
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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.