• Bulletin of the Korean Chemical Society
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• v.32 no.3
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• pp.889-893
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• 2011

The energetics and transition state (TS) structures of the reactions of six substrates, $R_1R_2P$(=O or S)Cl-type where $R_1=R_2$=Me and/or MeO, with ammonia in acetonitrile are theoretically investigated at the level of CPCM-MP2/6-31+G(d) and CPCM-MP2/6-311+G(3df,2p). The degrees of distortion of TS from the ideal trigonal bipyramidal pentacoordinate, ${\Delta}{{\delta}}_{{\neq}b}$ for a backside and ${\Delta}{{\delta}}_{{\neq}f}$ for a frontside attack, are calculated. The results of calculation suggest that the feasibility of a frontside attack for P=S is greater than that for P=O system when the two ligands, $R_1$ and $R_2$, becomes larger. The experimental and calculated results of anilinolyses of $R_1R_2P$(=O or S)Cl-type show the consistent tendencies.

• Journal of Korean Home Economics Education Association
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• v.24 no.2
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• pp.51-62
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• 2012

This research examined the method and amount changes of recommended protein intakes(RPI) for male and female adult, and pregnant lactating women from 1962's Recommended Dietary Allowances for Korean(KRDA) to 2010's Dietary Reference Intakes for Koreans(KDRIs) revised. As male and female adult's RPI calculation, factorial method was applied until 1989 KRDA, after that nitrogen balance study was applied. Basal factor in factorial method was standard protein(egg or milk protein) requirement or obligatory nitrogen(protein) loss. On the other hand, basal factor in nitrogen balance study was minimum dietary protein requirement to maintain nitrogen equilibrium balance(nitrogen intake = nitrogen excretion). Adjusting factors of RPI were stress and/or protein requirement difference among people. The RPI of male adults were 50~80 g/day, that of female adults were 45~70 g/day. The additional RPI of pregnant women were 10~30 g/day, were calculate based upon the extra protein needs caused by unborn child development. The pregnant women's additional RPI of 2010's KDRIs revised in the periods of first, second, and third trimester were 0, 15, 30 g/day, respectively. The additional RPI of lactation women were 20~30 g/day, were calculated based upon the extra protein needs caused by maternal milk secretion.

• 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.

• Bulletin of the Korean Chemical Society
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• v.29 no.10
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• pp.1893-1897
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• 2008

We have performed DFT calculations to investigate the conformational characteristics and hydrogen bonds of the p-tert-butylcalix[5]arene (1) and p-tert-butylcalix[4]arene (2). The structures of different conformers of 1 were optimized by using B3LYP/6-31+G(d,p) method. The relative stability of the various conformers of 1 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of four conformers of 2 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1 and 2 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on different calculation methods.

• Bulletin of the Korean Chemical Society
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• v.32 no.1
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• pp.100-104
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• 2011

The structures of the conformers for 1,3-di-t-butyl-2,4-dinitro-tetramethoxysulfonylcalix[4]arene (1) and 1,2-di-t-butyl-3,4-dinitro-tetramethoxysulfonylcalix[4]arene (2) were optimized using DFT BLYP and mPW1PW91/6-31G(d,p) (hybrid HF-DF) calculation methods. We have analyzed the total electronic and Gibbs free energies and the differences between the various conformations (cone, partial-cone (PC), 1,2-alternate, and 1,3-alternate) of 1 and 2. For both compounds, the 1,3-alternate (1,3-A) conformers were calculated to be the most stable, which correlate very well with the experimental results. The orderings of the relative stability of 1 and 2 that resulted from the mPW1PW91/6-31G(d,p) calculations are the following: 1: 1,3-A (syn) > PC (syn) > PC (anti) > 1,2-A (anti) > CONE (syn); 2: 1,3-A (anti) > PC (anti) > PC (syn) > 1,2-A (anti) > 1,2-A (syn) > CONE (syn). The BLYP/6-31G(d) calculated IR spectra of the most stable 1,3-A conformers of 1 and 2 are compared.

• International Journal of Internet, Broadcasting and Communication
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• v.12 no.2
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• pp.37-44
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• 2020

The fifth generation (5G) mobile communication has been commercialized and the 5G applications, such as the artificial intelligence (AI) and the internet of things (IoT), are deployed all over the world. The 5G new radio (NR) wireless networks are characterized by 100 times more traffic, 1000 times higher system capacity, and 1 ms latency. One of the promising 5G technologies is non-orthogonal multiple access (NOMA). In order for the NOMA performance to be improved, sometimes the additive signal-dependent Gaussian noise (ASDGN) channel model is required. However, the channel capacity calculation of such channels is so difficult, that only lower and upper bounds on the capacity of ASDGN channels have been presented. Such difficulties are due to the specific constraints on the dependency. Herein, we provide the capacity of ASDGN channels, by removing the constraints except the dependency. Then we obtain the ASDGN channel capacity, not lower and upper bounds, so that the clear impact of ASDGN can be clarified, compared to additive white Gaussian noise (AWGN). It is shown that the ASDGN channel capacity is greater than the AWGN channel capacity, for the high signal-to-noise ratio (SNR). We also apply the analytical results to the NOMA scheme to verify the superiority of ASDGN channels.

• Journal of Microbiology and Biotechnology
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• v.20 no.3
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• pp.609-614
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• 2010

The effluent from anaerobic digestion contains organic nitrogen and phosphorus, which are both required for growth of Spirulina platensis. Effluent (20%) from the upflow anaerobic sludge blanket (UASB) from a pig farm, supplemented with 4.5 g/l sodium bicarbonate ($NaHCO_3$) and 0.2 g/l urea fertilizer (46:0:0, N:P:K), was found to be not only a suitable medium for the growth of Spirulina platensis but also a low-cost alternative. Cost calculation showed that this medium is 4.4 times cheaper than modifized Zarrouk's medium. The average productivities of a semi-continuous culture grown under outdoor conditions in a 6-1 scale and a 100-1 pilot scale were 19.9 $g/m^2/d$ and 12 $g/m^2/d$, respectively. In addition, the biomass of organisms grown in UASB effluent contained approximately 57.9% protein, 1.12% $\gamma$-linolenic acid, and 19.5% phycocyanin. The average rates of bicarbonate, total nitrogen, and phosphorus removal were 380 mg/l/d, 34 mg/l/d, and 4 mg/l/d, respectively.

• Journal of the Korean Magnetics Society
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• v.24 no.4
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• pp.97-100
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• 2014

We have studied electronic and magnetic structure of Mn-dimer molecule using OpenMX method based on density functional method. The calculated density of states shows that the four O atoms split $e_g$ and $t_{2g}$ energy levels. The energy splitting by the crystal field is smaller than bulk MnO with cubic structure, because of small coordination number of atoms. Total energy with antiferromagnetic spin configuration is lower than that of ferromagnetic configurations. Calculated exchange interaction J between Mn atoms is one order larger than that of the other Mn-O magnetic molecules. That comes from the direct exchange interaction between Mn 3d orbitals and the super-exchange interactions caused by strong ${\sigma}$-bonding of Mn-O orbitals.

• Proceedings of the KIEE Conference
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• 1997.07c
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• pp.807-812
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• 1997

For an equivalent uniform soil model to multiple-layered soil structure, ground depth, which is used in the calculation of equivalent resistivity, should be varied according to the size of grounding area. In case of 150 kV substation grounding design, 15 m of ground depth has been used and 25 m for 345 kV, But applying these ground depths can lead to errors in grounding resistance calculation, and these errors are coming from the poor representation of those depths to real soil resistivities. In this paper, the soil resistivity measurement techniques by Wenner method and grounding resistance calculation results by computer simulation were presented. Case studies contain the area from 3,000 to $30,000\;m^2$ and measuring space from of m to $100{\sim}250\;m$, Based of the computation results, 50 m, 60 m and 80 m of ground depth for less than 30, 40 and 70 m of equivalent hemispherical radius were proposed respectively.

• Journal of the Korean Institute of Navigation
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• v.13 no.2
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• pp.1-21
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• 1989

The computer can be used to display a continuously updated list or plot of vessel position. The computer that accept input data from a number of different navigation systems, e.g., Loran , Satnav, Radar, Decca, Compass, Sextant with electrical output etc., can compute the position of a vessel relative to prerecorded objects. The celestial navigation system requires the computer to do not much calculation. Calculation are for trigonometeric, linear systems, finding roots of nonlinear equation and least square estimation etc, . In order to computerize the celestrial navigation system, these calculations must be programmed. The purpose of this thesis is to study the formulation, the design and the test of calculations of the coordinates of celestial bodies, the altitude correction and the solution of the navigational triangle processes.