• Bulletin of the Korean Chemical Society
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• v.35 no.4
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• pp.1061-1066
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• 2014

Time-dependent formulations of the reactive scattering theory based on the wavepacket correlation functions with the M${\phi}$ller wavepackets for the electronically nonadiabatic reactions are presented. The calculations of state-to-state reactive probabilities for the quasi-Jahn-Teller scattering model system were performed. The conical intersection (CI) effects are investigated by comparing the results of the two-surface nonadiabatic calculations and the single surface adiabatic approximation. It was found that the results of the two-surface nonadiabatic calculations show interesting features in the reaction probability due to the conical intersection. Single surface adiabatic calculations with extended Born-Oppenheimer approximation using simple wavepacket phase factor was found to be able to reproduce the CI effect semi-quantitatively, while the single surface calculations with the usual adiabatic approximation cannot describe the scattering process for the Jahn-Teller model correctly.

• Bulletin of the Korean Chemical Society
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• v.21 no.12
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• pp.1227-1232
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• 2000

Near the conical intersection for the 1,2 $^{2}A'$ states of $H_3$ the derivative coupling vector is calculated and analyzed on the plane of internal coordinates, (U,V) or its polar coordinates $(S{\theta})$, based on the squares of the internuclear distances. It is shown that in the vicinity of the conical intersection the derivative coupling vector behaves like ${\theta}/2S$, which is responsible for the sign changes of the real-valued electronic wave function when the nuclear configuration traverses a closed path enclosing a conical intersection. The analytic property of the wave functions is studied and especially the observation of the sign change in the configuration state function (CSF) coefficients of the real-valued electronic wave functions is demonstrated.

• Steel and Composite Structures
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• v.43 no.5
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• pp.603-623
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• 2022

This article is dedicated to predict the natural frequencies of joined conical shell structures made of Functionally Graded Material (FGM). The structure includes two conical segments. The equivalent material properties are found by using the rule of mixture based on Voigt model. In addition, three well-known patterns are employed for distribution of material properties throughout the thickness of the structure. The main objective of the present research is to propose a novel exponential pattern and obtain the related equivalent material properties. Furthermore, the Donnell type shell theory is used to obtain the governing equations of motion. Note that these equations are obtained by employing First-order Shear Deformation Theory (FSDT). In order to discretize the governing system of differential equations, well-known and efficient semi-analytical scheme, namely Generalized Differential Quadrature Method (GDQM), is utilized. Different boundary conditions are considered for various types of single and joined conical shell structures. Moreover, an applicable modification is considered for the continuity conditions at intersection position. In the first step, the proposed formulation is verified by solving some well-known benchmark problems. Besides, some new numerical examples are analyzed to show the accuracy and high capability of the suggested technique. Additionally, several geometric and material parameters are studied numerically.

• Journal of the KSME
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• v.16 no.2
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• pp.100-107
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• 1976

Stress analysis of tapered cylinder of reactor vessels is investigated by means of the intersection method. The tapered cylinder is approximated into three models-average cylinder, conical frustum, and ring. The results are compared with those of the finite element method program and an experiment. In this paper, the following results are obtained: (1) the best aproximation has been obtained by the ring model analysis: (2) the intersection analysis of the tapered cylinder by the ring model shows a sufficient accuracy for the stress analysis of reactor vessels.

• Structural Engineering and Mechanics
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• v.52 no.3
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• pp.507-523
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• 2014

Shell foundations have been employed as an alternative for the conventional flat shallow foundations and have proven to provide economical advantage. They have shown considerably improved performance in terms of ultimate capacity and settlement characteristics. However, despite conical shell foundations are frequently used in industry, the theoretical solutions for bearing capacity of these footings are available for only triangular shell strip foundations. The benefits in design aspects can be achieved through theoretical solutions considering shell geometry. The engineering behavior of a conical shell foundation on mixed soils was investigated experimentally and theoretically in this study. The failure mechanism was obtained by conducting laboratory model tests. Based on that, the theoretical solution of bearing capacity was developed and validated with experimental results, in terms of the internal angle of the cone. In comparison to the circular flat foundation, the results show 15% increase of ultimate load and 51% decrease of settlement at an angle of intersection of $120^{\circ}$. Based on the results, the design chart of modified bearing capacity coefficients for conical shell foundation is proposed.

• Journal of Korean Association for Spatial Structures
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• v.14 no.4
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• pp.55-64
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• 2014

In this study, Intersecting Tensegrity System that is integrated solid compression members with tension members was presented. This system is set up by connecting upper and lower compression members of pyramid shape with exterior tension members. In this system, the solid compression members are intersected each other and connected by a tension member in the center. This system is a variation of Tensegrity system, has a improved feature that the system is able to induce prestresses in all of tension members easily by adjusting the distance of a tension member in the center. The proposed system was studied by modeling, and the structural behavior of the system was investigated by mechanical analysis of the model. Furthermore, the features of the structural behavior variations was investigated when the composition elements(total height, size of surface, intersection length, etc.) are changed variously. It was also showed that the system is able to be used as a temporary space structure system with a membrane roof of inverse conical shape.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.1-13
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• 2014

Potential Energy Surface(PES)를 양자 계산을 통해 알아내는 것은 화학 반응을 이해하는 데에 큰 도움이 된다. 이를테면 Transition State(TS)의 configuration을 알 수 있고, 따라서 reaction path와 활성화 에너지 값을 예측하여, 진행시키고자 하는 화학반응의 이해를 도울 수 있다. 하지만 PES를 그리기 위해서는 해당 분자의 다양한 configuration에 대한 singlet point energy 계산이 필요하기 때문에, 계산적인 측면에서 많은 비용을 요구한다. 따라서 product와 reactant의 구조와 같은 critical point의 정보를 이용하여 최소한의 configuration을 sampling하여 전체 PES를 재구성하는 기계학습 알고리즘을 개발하여 다차원 PES 상에서의 화학반응의 예측을 가능하게 하고자 한다. 본 연구에서는 Barbaralane의 두 안정화 된 구조의 critical point로 하여 이 주변을 random normal distribution하여, B3LYP/6-31G(d) level의 DFT 계산을 통해 relaxed scanning하여 구조와 에너지를 구하였으며, 이 정보를 Support Vector Regression(SVR) 알고리즘을 적용하여 PES를 재구현하였으며, 반응경로와 TS의 구조 그리고 활성화 에너지를 구하였다. 또한 본 기계학습 알고리즘을 바닥상태에서 일어나는 반응이 아닌, 들뜬 상태와 전자 구조가 변하는 화학반응, avoid crossing, conical intersection과 같은 Non-adiabatic frame에서 일어나는 현상에 적용 가능성을 논하고자 한다.