• Bulletin of the Korean Chemical Society
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• 제31권9호
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• pp.2598-2602
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• 2010

Two 3-D zinc framework compounds, $[Zn_6(BTB)_4(4,4'-bipy)_4(H_2O)_4]{\cdot}9H_2O$ (1) and $[Zn_3(BTB)_2(4,4'-bipy)_2(H_2O)_2]{\cdot}5H_2O$ (2) ($H_3BTB$ = 1,2,3-benzenetricarboxylic acid, 4,4'-bipy = 4,4'-bipyridine), are obtained from the diffusion method and hydrothermal reaction respectively. Though 1 and 2 has the same coordination geometries of zinc atoms and coordination mode of $BTB^{3-}$, their 2-D layers are different: mirror symmetric layers in 1; parallel ones in 2, further connecting by 4,4'-bipy into 3-D frameworks. The hydrothermal reaction of 2 results in a more stable 3-D framework than the one in 1, which is supported by the single point energy calculations. 1 and 2 show similar blue fluorescence at 417 nm, which can be assigned to LMCT.

• Bulletin of the Korean Chemical Society
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• 제28권12호
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• pp.2343-2353
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• 2007

We report the application of time-dependent density functional theory (TDDFT) to the calculation of potential energy profile relevant to the excited state intramolecular proton transfer (ESIPT) processes in title molecules. The TDDFT single point energy calculations along the reaction path have been performed using the CIS optimized structure in the excited state. In addition to the Stokes shifts, the transition energies including absorption, fluorescence, and 0-0 transition are estimated from the TDDFT potential energy profiles along the proton transfer coordinate. The excited state TDDFT potential energy profile of SA and 3ASA resulted in very flat function of the OH distance in the range ROH = 1.0-1.6 A, in contrast to the relatively deep single minimum function in the ground state. Furthermore, we obtained very shallow double minima in the excited state potential energy profile of SA and 3ASA in contrast to the single minimum observed in the previous work. The change of potential energy profile along the reaction path induced by the substitution of electron donating groups (-NH2 and -OCH3) at different sites has been investigated. Substitution at para position with respect to the phenolic OH group showed strong suppression of excited state proton dislocation compared with unsubstitued SA, while substitution at ortho position hardly affected the shape of the ESIPT curve. The TDDFT results are discussed in comparison with those of CASPT2 method.

• 한국환경복원기술학회지
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• 제17권6호
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• pp.29-37
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• 2014

The objective of this study is to estimate the cost and benefits of street trees for their planting types, specifically, single row, single row+bottom, double row, double row+bottom. Different planting types are compared and analyzed by using Net Present Value (NPV) and benefit-cost ratio (BCR). Existing data are collected from the literature reviews for the use of meta-analysis method for estimating cost and benefit. The elements for analyzing costs are management and planting costs, and benefits are air purification, energy saving and landscape view. The discount rate is applied at a minimum of 3% and a maximum of 5.5%. The unit used in this calculation is km/year. The result shows that the net benefit is highest in double row, followed by single row, double row+bottom, and single row+bottom. The BCR is the highest in double row, followed by single row, double row+bottom, and single row+bottom. The BCR reaches the break-even point from 9 to 17 years depending on the planting types.

• 대한화학회지
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• 제60권1호
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• pp.9-15
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• 2016

폭발성능이 높은 HMX와 폭발성능은 떨어지지만 안정성이 높은 LLM-116의 분자복합체인 HMX/LLM-116 공결정(cocrystal)의 폭발 속도, 폭발 압력 그리고 열역학적 안정성에 대하여 이론적으로 연구하였다. 각 분자 구조는 B3LYP/cc-pVTZ 수준까지 최적화 하였으며 가장 약한 방아쇠 결합(trigger bond)과 클러스터에 대한 결합에너지를 계산 하여 열역학적 안정성을 확인하였다. 보다 정확한 에너지를 계산하기 위해 MP2 이론 수준에서 한 점(single point) 에너지를 계산하였으며, monte carlo integration 계산을 통해 밀도를 계산 하였다. 엔탈피는 CBS-Q 이론 수준에서 계산하였으며, 폭발 속도와 폭발 압력은 Kamlet-Jacobs 방정식을 이용하여 계산하였다.

• Bulletin of the Korean Chemical Society
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• 제29권7호
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• pp.1374-1378
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• 2008

Using DFT B3LYP/6-31+G(d,p)//B3LYP/6-31G(d,p) calculation method, stable molecular structures were optimized for the p-tert-butylcalix[4]arene functionalized at lower rim by cage-annulated crown ether (1) in two different conformers and their potassium-ion complexes. Cone conformer of free host 1 was slightly more stable than partial-cone conformer. For two different kinds of complexation mode, the potassium ion in benzene-rings (bz) pocket showed comparable complexation efficiency with the cation in cage-annulated crown-ether (cr) for the cone and partial-cone conformers of 1. The complex (1${\bullet}K^+$) in the cr-binding mode for the partial-cone conformer was more stable than the cone conformer for B3LYP/6-31G(d,p) geometry optimization. However, $1_{(cone)}{\bullet}K^+$(cr) showed lower single-point energy than the $1_{(pc)}{\bullet}K^+$(cr) for B3LYP/6- 31+G(d,p) calculation method.

• Bulletin of the Korean Chemical Society
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• 제30권12호
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• pp.2973-2978
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• 2009

The decomposition reaction mechanism of $CH_3CF_2O$ radical formed from hydroflurocarbon, $CH_3CHF_2$ (HFC-152a) in the atmosphere has been investigated using ab-initio quantum mechanical methods. The geometries of the reactant, products and transition states involved in the decomposition pathways have been optimized and characterized at DFT-B3LYP and MP2 levels of theories using 6-311++G(d,p) basis set. Calculations have been carried out to observe the effect of basis sets on the optimized geometries of species involved. Single point energy calculations have been performed at QCISD(T) and CCSD(T) level of theories. Out of the two prominent decomposition channels considered viz., C-C bond scission and F-elimination, C-C bond scission is found to be the dominant path involving a barrier height of 12.3 kcal/mol whereas the F-elimination path involves that of a 28.0 kcal/mol. Using transition-state theory, rate constant for the most dominant decomposition pathway viz., C-C bond scission is calculated at 298 K and found to be 1.3 ${\times}$ 10$^4s{-1}$. Transition states are searched on the potential energy surfaces involving both decomposition channels and each of the transition states are characterized. The existence of transition states on the corresponding potential energy surface are ascertained by performing Intrinsic Reaction Coordinate (IRC) calculation.

• 국제학술발표논문집
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• The 5th International Conference on Construction Engineering and Project Management
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• pp.279-286
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• 2013

This paper introduces a new method for identification of building energy performance problems. The presented method is based on automated analysis and visualization of deviations between actual and expected energy performance of the building using EPAR (Energy Performance Augmented Reality) models. For generating EPAR models, during building inspections, energy auditors collect a large number of digital and thermal imagery using a consumer-level single thermal camera that has a built-in digital lens. Based on a pipeline of image-based 3D reconstruction algorithms built on GPU and multi-core CPU architecture, 3D geometrical and thermal point cloud models of the building under inspection are automatically generated and integrated. Then, the resulting actual 3D spatio-thermal model and the expected energy performance model simulated using computational fluid dynamics (CFD) analysis are superimposed within an augmented reality environment. Based on the resulting EPAR models which jointly visualize the actual and expected energy performance of the building under inspection, two new algorithms are introduced for quick and reliable identification of potential performance problems: 1) 3D thermal mesh modeling using k-d trees and nearest neighbor searching to automate calculation of temperature deviations; and 2) automated visualization of performance deviations using a metaphor based on traffic light colors. The proposed EPAR v2.0 modeling method is validated on several interior locations of a residential building and an instructional facility. Our empirical observations show that the automated energy performance analysis using EPAR models enables performance deviations to be rapidly and accurately identified. The visualization of performance deviations in 3D enables auditors to easily identify potential building performance problems. Rather than manually analyzing thermal imagery, auditors can focus on other important tasks such as evaluating possible remedial alternatives.

• 대한화학회지
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• 제61권1호
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• pp.16-24
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• 2017

본 연구는 그래핀과 유사한 2차원 붕소-질소(BN)와 알루미늄-질소(AlN) 시트에 여러 대기 유해 가스($CO_x$, $NO_x$, $SO_x$)가 흡착될 때의 구조적 특징과 결합에너지를 밀도 범함수 이론(DFT)과 MP2 방법을 사용하여 연구하였다. 분자 구조는 $B3LYP/6-31G^{**}$와 $CAM-B3LYP/6-31G^{**}$이론 수준에서 최적화하고, 진동 주파수를 계산하여 열역학적으로 가장 안정한 분자 구조를 확인하였다. 결합에너지는 $MP2/6-31G^{**}$ 이론 수준에서 한 점(single point) 에너지를 계산하고, 영점 진동에너지(ZPVE)와 바탕집합 중첩에러(BSSE)를 모두 보정하였다. BN 시트에 가스의 흡착은 모두 물리흡착으로 예측되었으며, AlN 시트에 대한 가스 흡착은 $CO_x$나 $NO_x$에 대해서는 물리흡착이 그리고 $SO_x$에 대해서는 화학 흡착이 일어날 것으로 예측되었다.

• 한국멀티미디어학회논문지
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• 제21권9호
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• pp.1076-1089
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• 2018

Respiration is the process of moving air into and out of the lung. Respiration changes the temperature in the chamber while exchanging energy. Especially the temperature of the face. Respiration monitoring using an infrared camera measures the temperature change caused by breathing. The conventional method assumes that motion is not considered and measures respiration. These assumptions can not accurately measure the respiration rate when breathing moves. In addition, the respiration rate measurement is performed by counting the number of peaks of the breathing waveform by displaying the position of the peak in a specific window, and there is a disadvantage that the breathing rate can not be measured accurately. In this paper, we use KLT tracking and block matching to calibrate limited weak movements during breathing and extract respiration waveform. In order to increase the accuracy of the respiration rate, the position of the peak used in the breath calculation is calculated by converting from a single point to a high resolution. Through this process, the respiration signal could be extracted even in weak motion, and the respiration rate could be measured robustly even in various time windows.

• 에너지공학
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• 제2권3호
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• pp.258-267
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• 1993

본 연구에서는 초고온 잠열 축열재를 이용한 에너지 저장 시스템을 개발하기 위한 첫 단계로 에너지 저장 시스템 내부를 구성하는 단일 축열재 모듈에 대한 축방열 특성에 관한 수치모델을 개발하였다. 잠열축열재는 Si와 Al이 각각 96.8%와 2.7%인 합금으로 Ca, Fe 및 Ti 등의 불순물을 함유하고 있으며, 그것을 둘러 싼 캡슬은 SiC와 흑연이 각각 58%와 42%인 합금으로 융점은 약 1673 K다. 재료분석 결과에 준하여 수치모델 개발에 필요한 물리·화학적 데이타를 참고문헌으로부터 인용하였으며 유체의 온도와 속도를 축열재의 축방열 특성에 관한 변수로 사용하였다. 상전이에 관한 해석은 겉보기 열용량 법(apparent capacity method)과 postiterative 법의 장점들을 이용하여 해석하였다. 수치해석 결과 가스의 온도가 실제 조업에 가까운 1773 K의 경우 잠열재가 축방향으로 빨리 용융되고 상대적으로 가스의 온도가 높아 온도 차이가 큰 3000 K의 경우 잠열재가 반경방향으로 빨리 용융되는 현상이 일어났다. 가스의 유속은 온도에 관계없이 느린 경우에만 용융시간에 영향을 주고 빠른 경우에는 융용시간이나 용융형태에 거의 영향을 주지 못하며, 유속이 느릴수록 축열재 내부 온도구배의 앞·뒤 비대칭성이 심해지는 것이 예측되었다.