• 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.

• Structural Engineering and Mechanics
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• v.62 no.6
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• pp.749-758
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• 2017

In structural mechanics, traditional analyses methods usually employ matrix operations for obtaining displacement and internal forces of the structure under the external effects, such as distributed loads, earthquake or wind excitations, and temperature changing inter alia. These matrices are derived from the well-known principle of mechanics called minimum potential energy. According to this principle, a system can be in the equilibrium state only in case when the total potential energy of system is minimum. A close examination of the expression of the well-known equilibrium condition for linear problems, $P=K{\Delta}$, where P is the load vector, K is the stiffness matrix and ${\Delta}$ is the displacement vector, it is seen that, basically this principle searches the displacement set (or deformed shape) for a system that minimizes the total potential energy of it. Instead of using mathematical operations used in the conventional methods, with a different formulation, meta-heuristic algorithms can also be used for solving this minimization problem by defining total potential energy as objective function and displacements as design variables. Based on this idea the technique called Total Potential Optimization using Meta-heuristic Algorithms (TPO/MA) is proposed. The method has been successfully applied for linear and non-linear analyses of trusses and truss-like structures, and the results have shown that the approach is much more successful than conventional methods, especially for analyses of non-linear systems. In this study, the application of TPO/MA, with Harmony Search as the selected meta-heuristic algorithm, to cables net system is presented. The results have shown that the method is robust, powerful and accurate.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1073-1079
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• 1998

The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

• Structural Engineering and Mechanics
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• v.76 no.1
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• pp.27-56
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• 2020

In this paper, the deflection and buckling analyses of porous nano-composite piezoelectric plate reinforced by carbon nanotube (CNT) are studied. The equations of equilibrium using energy method are derived from principle of minimum total potential energy. In the research, the non-local strain gradient theory is employed to consider size dependent effect for porous nanocomposite piezoelectric plate. The effects of material length scale parameter, Eringen's nonlocal parameter, porosity coefficient and aspect ratio on the deflection and critical buckling load are investigated. The results indicate that the effect of porosity coefficient on the increase of the deflection and critical buckling load is greatly higher than the other parameters effect, and size effect including nonlocal parameter and the material length scale parameter have a lower effect on the deflection increase with respect to the porosity coefficient, respectively and vice versa for critical buckling load. Porous nanocomposites are used in various engineering fields such as aerospace, medical industries and water refinery.

• KSII Transactions on Internet and Information Systems (TIIS)
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• v.15 no.3
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• pp.1030-1050
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• 2021

The edges with "bridge characteristic" play the role of connecting the communication between regions in power optical cable network. To solve the problem of mining edges with "bridge characteristic" in provincial power optical cable network, the complex power optical cable network model is constructed. Firstly, to measure the generated potential energy of all nodes in n-level neighborhood local structure for one edge, the n-level neighborhood local structure topological potential is designed. And the minimum connected chain attenuation is designed to measure the attenuation degree caused by substituted edges. On the basis of that, the minimum connected chain attenuation topological potential based measurement is designed. By using the designed measurement, a bridge-edges mining algorithm is proposed to mine edges with "bridge characteristic". The experiments are conducted on the physical topology of the power optical cable network in Jilin Province. Compared with that of other three typical methods, the network efficiency and connectivity of the proposed method are decreased by 3.58% and 28.79% on average respectively. And the proposed method can not only mine optical cable connection with typical "bridge characteristic" but also can mine optical cables without obvious characteristics of city or voltage, but it have "bridge characteristic" in the topology structure.

• Solar Energy
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• v.15 no.3
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• pp.119-125
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• 1995

Since the using of heating energy associated with infiltration is significant in a building, the efforts to minimize the infiltration while ensuring minimum ventilation rates for various types of occupancy will be beneficial. In constrast to that many efforts have been made to reduce heat loss by improving thermal resistance of building envelope, little has been tried to reduce heat loss from infiltration. For achieving such an objective, measurement of air leakage rate will be pre-requisite as a diagnostic tool. A blower door system, a depressurization/pressurization method, was employed and it demonstrated a good potential for measuring airtightness performance of residential buildings. Based on the test results, annual energy savings for residential heating was estimated by reducing infiltration to a level of reasonably airtight or to a level of ASHRAE Standard 62-1989 for minimum ventilation.

• 한국태양에너지학회:학술대회논문집
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• 2008.11a
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• pp.332-336
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• 2008

The resource potentials biomass resources of South Korea are estimated as Preliminary stage using relevant National statistics. Biomass resources possibly be collected, used and converted to bioenergy in Korea are forest biomass, agricultural residue, livestock manure and municipal solid wastes. The potential biomass resources are classifying into total potential, available potential and technically feasible biomass resources, Total potential biomass resources in Korea are estimated to be around 140million tons of oil equivalent (toe). Available potentials are estimated to be around 11million annually. The technically feasible biomass resources with current technologies are estimated to be 2.3million toe annually. These estimated values are the minimum of all potentials since they are all estimated from explicit statistics. Although actually there exist huge amount of biomass on the land as well as in the sea, potential resources for bioenergy are believed to be limited. The potentials are to be inclosed with the improvement of bioenergy technologies.

• Structural Engineering and Mechanics
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• v.13 no.3
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• pp.261-276
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• 2002

A novel, 6-node, two-dimensional mixed finite element (FE) model has been developed to analyze laminated composite beams by using the minimum potential energy principle. The model has been formulated by considering four degrees of freedom (two displacement components u, w and two transverse stress components ${\sigma}_z$, $\tau_{xz}$) per node. The transverse stress components have been invoked as nodal degrees of freedom by using the fundamental elasticity equations. Thus, the present mixed finite element model not only ensures the continuity of transverse stress and displacement fields through the thickness of the laminated beams but also maintains the fundamental elasticity relationship between the components of stress, strain and displacement fields throughout the elastic continuum. This is an important feature of the present formulation, which has not been observed in various mixed formulations available in the literature. Results obtained from the model have been shown to be in excellent agreement with the elasticity solutions for thin as well as thick laminated composite beams. A few results for a cross-ply beam under fixed support conditions are also presented.

• Bulletin of the Korean Chemical Society
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• v.12 no.5
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• pp.529-536
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• 1991

In this paper, the question whether the curvature of the minimum energy path can affect the dynamic threshold was tested using the boundary trajectory method developed by Chesnavich and coworkers. For nonreactive system, the MO EXP model potential surface was used with modified equilibrium distance to control the curvature. The results showed that there is no relation between the curvature and the dynamic threshold. In order to study the reactive system, a generalization of the boundary trajectory method was achieved to apply on the nonsymmetric system. We have found no correspondence between the curvature and the dynamic threshold of the system. It was also shown that the fate of the trajectories strongly depends on the shape of potential surface around the turning points along the symmetric stretch line.

• The Transactions of the Korean Institute of Electrical Engineers P
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• v.60 no.4
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• pp.236-240
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• 2011

Currently one of the most importance issues in industrial sector is energy cost and energy efficiency. The manufacturing plants especially have made many efforts to reduce energy cost by implementing maintenances. But in many cases, they are not aware that how much energy could be saved more. If we know the best energy consumption, which signifies energy baseline, we can control the intensity of maintenances. One way to obtain the baseline is using proper statistics from a specific plant, a sector of industry. Energy bandwidth signifies the gap between actual Specific Energy Consumption(SEC) of a certain plant and minimum SEC of the best plant, and estimate energy saving potential(ESP) is a result of bandwidth analysis. We chose a model plant and implemented some maintenance for a year, and then we obtained ESP. Additionally we could determine the decreased amount of carbon emissions from the plant using Carbon Emissions Factor(CEF) by Intergovernmental Panel on Climate Change(IPCC).