• Journal of the Korean Chemical Society
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• v.53 no.6
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• pp.640-652
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• 2009

We have performed mPW1PW91 calculations to investigate the conformational characteristics and hydrogen bonds of p-tert-butylcalix[4]arene (1), p-tert-butylcalix[5]arene (2), calix[6]arene (3) and p-tertbutylcalix[6]arene (4). The structures of the different conformers of 1-3 were optimized by using mPW1PW91/6-31+G(d,p) method. The relative stability of the four conformers of 1 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The relative stability of the conformers of 2 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of the various conformers of 3 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) - 1,2-alternate - 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of the various conformers of 4 were optimized by using the mPW1PW91/6-31G(d,p) method followed by single point calculation of mPW1PW91/6-31+G(d,p). The relative stability of the conformers of 4 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate - partial-cone > 1,2,3-alternate > 1,3,5-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1-4 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on two different calculation methods (B3LYP and mPW1PW91).

• Coupled systems mechanics
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• v.2 no.1
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• pp.23-51
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• 2013

An analytical algorithm for the estimation of the resistance forces exerted on the dipper of a cable shovel and the specific energy consumed in the cutting-loading process is presented. Forces due to payload and to cutting of geomaterials under given initial conditions, cutting trajectory of the bucket, bucket's design, and geomaterial properties are analytically computed. The excavation process has been modeled by means of a kinematical shovel model, as well as of dynamic payload and cutting resistance models. For the calculation of the cutting forces, a logsandwich passive failure mechanism of the geomaterial is considered, as has been found by considering that a slip surface propagates like a mixed mode crack. Subsequently, the Upper-Bound theorem of Limit Analysis Theory is applied for the approximate calculation of the maximum reacting forces exerted on the dipper of the cable shovel. This algorithm has been implemented into an Excel$^{TM}$ spreadsheet to facilitate user-friendly, "transparent" calculations and built-in data analysis techniques. Its use is demonstrated with a realistic application of a medium-sized shovel. It was found, among others, that the specific energy of cutting exhibits a size effect, such that it decreases as the (-1)-power of the cutting depth for the considered example application.

• Korean Journal of Soil Science and Fertilizer
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• v.39 no.5
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• pp.274-279
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• 2006

The exact estimation of crop evapotranspiration containing reference or potential evapotranspiration is necessary for decision of crop water requirements. This study was carried out for the evaluation and application of various meteorological elements used for the calculation of reference evapotranspiration (RET) by FAO Penman-Monteith (PM) model. Meteorological elements including temperature, net radiation, soil heat flux, albedo, relative humidity, wind speed measured by meteorological instruments are required for RET calculation by FAO PM model. The average of albedo measured for crop growing period was 0.20, ranging from 0.12 to 0.23, and was slightly lower than 0.23. Determinant coefficients by measured albedo and green grass albedo were 0.97, 0.95 and standard errors were 0.74, 0.80 respectively. Usefulness of deductive regression models was admitted. To assess an influence of soil heat flux (G) on FAO PM, RET with G=0 was compared with RETs using G at 5cm soil depth ($G_{5cm}$) and G at surface ($G_{0cm}$). As the results, RET estimated by G=0 was well agreed with RET calculated by measured G. Therefore, estimated net radiation, G=0 and albedo of green grass could be used for RET calculation by FAO PM.

• 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.

• Journal of Advanced Marine Engineering and Technology
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• v.5 no.1
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• pp.28-33
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• 1981

The characteristics of typical 35 kinds of domestic anthracites among 155 kinds are studied to find the calculation formula for the required quantity of air and the combustion gas quantity. 1) The author's calculation formulae are as follows: ${A_0}={\frac{1, 000}{1, 064}}{H_1}+0.086(Nm^3/kg)$ ${G_0}={\frac{1, 000}{1, 110}}{H_1}+0.234(Nm^3/kg)$(1) Theoretically required quantity of air (2) Theoretical quantity of combustion gas 2) Theoretical quantity of air in combustion of domestic anthracite is always estimated more with Rosin's formula than author's one in the typical domestic anthracites which have the lower calorific value between 3, 000-8, 000 Kcal/kg and the difference of the calculated quantity of air becomes small, as the calorific value increases. 3) Theoretical quantity of combustion gas is estimated more by author's formula than by Rosin's one with the domestic anthracites which have more calorific value than 6, 700 Kcal/kg and is estimated less in the under range of the above calorific value. 4) Theoretical quantity of required air and quantity of combustion gas of domestic anthracite show ${\pm}$4% difference by Rosin's formulae in comparison with results of actual analysis, and about ${\pm}$1.5% by the author's one.

• Bulletin of the Korean Chemical Society
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• v.33 no.7
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• pp.2352-2358
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• 2012

A high-nitrogen energetic salt, 1-amino-1-hydrazino-2,2-dinitroethylene guanidine salt [G(AHDNE)], was synthesized by reacting of 1-amino-1-hydrazino-2,2-dinitroethylene (AHDNE) and guanidine hydrochloride in sodium hydroxide aqueous solution. The theoretical investigation on G(AHDNE) was carried out by B3LYP/$6-311+G^*$ method. The thermal behaviors of G(AHDNE) were studied with DSC and TG-DTG methods, and the result presents an intense exothermic decomposition process. The enthalpy, apparent activation energy and pre-exponential constant of the process are $-1060J\;g^{-1}$, $148.7kJ\;mol^{-1}$ and $10^{15.90}s^{-1}$, respectively. The critical temperature of thermal explosion of G(AHDNE) is $152.63^{\circ}C$. The specific heat capacity of G(AHDNE) was studied with micro-DSC method and theoretical calculation method, and the molar heat capacity is $314.69J\;mol^{-1}K^{-1}$ at 298.15 K. Adiabatic time-to-explosion of G(AHDNE) was calculated to be a certain value between 60-72 s. The detonation velocity and detonation pressure were also estimated. G(AHDNE) presents good performances.

• 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.

• Asian Journal of Atmospheric Environment
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• v.7 no.3
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• pp.161-168
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• 2013

In this study, an investigation was conducted to assess the washout mechanism of Asian dust particles through both laboratory-scale experiment and model calculation. To artificially simulate Asian dust particle, $CaCO_3$ particles were generated inside an experimental chamber. They were then scavenged by the artificial rain drops. The abundant $CaCO_3$ particles scavenged on a rain drop were successively identified by SEM observation. The concentrations of Ca in residual $CaCO_3$ particles on individual droplet were quantified by PIXE analysis. There was a tendency toward a high accumulation of Ca on a relatively small drop (e.g., <1.0 mm diameter). It is thus suggested that smaller rain drops can effectively scavenge a significant amount of Asian dust particles in ambient atmosphere. The numerical estimation can account for 92.1% and 83.2% of Ca that were measured in small (<1.0 mm diameter) and large (>2.0 mm diameter) size drops, respectively.

• Bulletin of the Korean Chemical Society
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• v.15 no.2
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• pp.139-145
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• 1994

The DOS, COOP and O 1s binding energy are calculated for Ni24(100) model surface with oxygen adsorbed on it. The calculation is made with PC/386 using the program obtained by converting EHMACC(VAX version) into PC version. The calculation shows the dissociative adsorption of oxygen molecule, of which the main cause is attributed to the transfer of the $d{\pi}$ and $d{\delta}$ electrons of Ni to the antibonding $1{\pi}_g$ of oxygen molecule. The O ls shift on the adsorption is calculated using the valence potential method, and the results agree fairly good with the experimental values.

• Textile Coloration and Finishing
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• v.19 no.4
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• pp.18-25
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• 2007

Kinetics and mechanism for alkaline hydrolysis of C. I. Disperse Green 9(G-9) of dinitrothiophene disperse dye were investigated. As soon as G-9 contacted with alkali, instant and continuous decreases of color strength of G-9 followed with increasing time. The hydrolysis rate of G-9 increased with increasing alkali, and it was found that alkali appeared first order dependence. The observed rate constants obtained from hydrolysis of various amount of dye were similar values, and calculation of initial rates showed that G-9 hydrolyzed by first order reaction for dye. Therefore it was confirmed that the overall reaction was second order, $SN_2$ of nucleophilic substitution reaction. Increasing temperature enhanced the hydrolysis of G-9. From the results of hydrolysis performed at various temperatures, it was obtained that activation energy(Ea) was 12.6 kcal/mole, enthalpy of reaction(${\triangle}H$) was 12.0 kcal/mole, and entropy of reaction(${\triangle}S$) was $29.8J/mol{\cdot}K$.