• Bulletin of the Korean Chemical Society
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• v.31 no.9
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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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• v.28 no.12
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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.

• Journal of the Korean Society of Environmental Restoration Technology
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• v.17 no.6
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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.

• Journal of the Korean Chemical Society
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• v.60 no.1
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• pp.9-15
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• 2016

The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.

• Bulletin of the Korean Chemical Society
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• v.29 no.7
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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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• v.30 no.12
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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.

• International conference on construction engineering and project management
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• 2013.01a
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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.

• Journal of the Korean Chemical Society
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• v.61 no.1
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• pp.16-24
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• 2017

The adsorption of various atmospheric harmful gases ($CO_x$, $NO_x$, $SO_x$) on graphene-like boron nitride(BN) and aluminum nitride(AlN) sheets was theoretically investigated using density functional theory (DFT) and MP2 methods. The structures were fully optimized at the $B3LYP/6-31G^{**}$ and $CAM-B3LYP/6-31G^{**}$ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The MP2 single-point binding energies were computed at the $CAM-B3LYP/6-31G^{**}$ optimized geometries. Also the zero-point vibrational energy (ZPVE) and 50%-basis set superposition error (BSSE) corrections were included. The adsorptions of gases on the BN sheet were predicted to be a physisorption process and the adsorptions of gases on the AlN sheet were predicted to be a physisorption process for $CO_x$ and $NO_x$ but to be a chemisorption process for $SO_x$.

• Journal of Korea Multimedia Society
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• v.21 no.9
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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.

• Journal of Energy Engineering
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• v.2 no.3
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• pp.258-267
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• 1993

A mathematical model has been developed to describe heat transfer phenomena in a PCM (phase change material) module for development of an energy recovery system. The PCM module, melting point of which is around 1673 K, consists of silicon(96.8%), aluminium(2.7%) and marginal amounts of impurities such as Ca, Fe and Ti. The module is covered by a capsule that consists of SiC(58%) and graphite(42%). Physical properties that are required for model predictions were cited from the references. The apparent capacity method and the postiterative method wert used in the mathematical model to describe the phase changing mechanism. Temperature and velocity of fluid are the major variables in the model calculation. For the gas temperature of 1773 K that simulates real operating conditions, the prediction shows that PCM is rapidly melted to axial direction. However, for the gas temperature of 3000 K that is higher than the real conditions, PCM is melted rapidly to the radial direction. The gas velocity has no influence on the melting phenomena of the PCM except when the gas velocity is relatively low. At the low gas velocity asymmetry of the temperature profiles in PCM is obtained.