• Title/Summary/Keyword: Transition state theory

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Tunnel Effects in the H + D$_2$ and D + H$_2$ Reactions

  • Jong-Baik Ree;Young-Seek Lee;In-Joon Oh;Tai-kyue Ree
    • Bulletin of the Korean Chemical Society
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    • v.4 no.1
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    • pp.28-36
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    • 1983
  • We considered the tunneling effect on the rate constants calculated from transition-state theory for the H + $D_2$ and D + $H_2$ reactions. A method for evaluating the important parameter Ec (potential barrier height) was proposed. A tunnel-effect correlation factor (TECF) ${\Gamma}_{t}exp{\theta}_t$ was estimated from experimental data, and compared with the corresponding values obtained from many theoretical methods. According to our results, the tunneling effect cannot be negligible around $800^{\circ}$K where the TECF value is ca. 0.8 whereas the factor approaches to unity at T > $2400^{\circ}$K where the tunneling completely disappears. In addition to the above fact, we also found that the TECF for the D + $H_2$ reaction is greater than that of the H + $D_2$ reaction in agreement with Garrett and Truhlar's result. In contrast to our result, however, Shavitt found that the order is reversed, i.e., TECF for (D + $H_2$) is greater than that for (H + $D_2$). We discussed about the Shavitt's result.

A Study on the Conceptual Origin of Pathogenic Qi in the Mawangdui Yishu (마왕퇴의서 속 사기(邪氣)의 시원적(始原的) 개념 고찰)

  • Lee, Kyung
    • Journal of Korean Medical classics
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    • v.35 no.1
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    • pp.81-92
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    • 2022
  • Objectives : This paper aims to analyze the origins of the pathogenic qi[邪氣] concept through analysis of related character shapes and examples within the Mawangdui Yishu, where we can grasp the state of medicine pre-Huangdineijing. Methods : Etymology was determined through ancient character analysis, while examples of its usage and original texts were compared to extract their implications. For usage analysis, medical texts of later periods that contained similar verses or contents with the Mawangdui text were compared, through which similarities and changes in meaning of the word or verse were examined. Conclusions : While the term 'xieqi(邪氣, pathogenic qi)' had not yet been mentioned in the Mawangdui text, 'eqi(惡氣)' was used similarly. Wind[風], cold[寒], dampness[濕] were not only understood as terms referring to weather or climate but possible causes for disease. Meanwhile, there was lingering belief from the Shang(商) period that saw disease as God's punishment, which could be seen as transition phenomenon from superstition to rational thought. Through diseases 'wind disease[風病]' and 'bi(痹)', we could determine that medicine at the time was limited to the Yin-yang theory, having not yet integrated the Five phases perspective. Moreover, the possibility of other pathogenic qi elements, 'heat[暑]', 'dryness[燥]', and 'fire[火]' could be assumed to have been embedded in 'wenbing(溫病)'.

A Proof of Safety and Liveness Property in Modal mu-Calculus and CTL for Model Checking (모형검사를 위한 Modal mu-Calculus 와 CTL의 안전성 및 필연성 및 논리식 증명)

  • Lee, Bu-Ho;Kim, Tae-Gyun;Lee, Jun-Won;Kim, Seong-Un
    • Journal of KIISE:Computer Systems and Theory
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    • v.26 no.12
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    • pp.1485-1492
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    • 1999
  • 대규모 시스템 명세의 올바름을 검증하기 위한 유한 상태 LTS에 기반을 둔 CTL논리 적용에 있어 가장 큰 문제점은, 시스템 내부의 병렬 프로세스간의 상호작용으로 인한 상태폭발이다. 그러나 Modal mu-calculus 논리를 시스템 안전성 및 필연성 특성 명세에 사용하면, 행위에 의한 순환적 정의가 가능하므로 상태폭발 문제가 해결 가능하다. 본 논문에서는 LTS로 명세화된 통신 프로토콜 시스템 모델의 안전성 및 필연성 특성을 모형 검사 기법에 의해 검증함에 있어, 시제 논리로 사용된 Modal mu-calculus 안전성 및 필연성 논리식과 CTL 의 안전성 및 필연성 논리식의 극한값이 동일함을 두 논리식을 만족하는 상태 집합이 같다는 것을 보임으로써 증명한다. 증명된 결과는 I/O FSM 모델로 표현된 통신 프로토콜의 안전성 및 필연성 검사를 위해 이론적인 기반으로서, 컴퓨터를 이용한 모형검사 기법에 효과적인 방법으로 응용이 가능하다.Abstract In applying CTL-based model checking approach to correctness verification of large state transition system specifications, the major obstacle is the combinational explosion of the state space arising due to interaction of many loosely coupled parallel processes. If, however, the modal mu-calculus viewed as a CTL-based logic with recursion, is used to specify the safety and liveness property of a given system, it is possible to resolve this problem. In this paper, we discuss the problem of verifying communication protocol system specified in LTS, and prove that a logic expression specifying safety and liveness in modal mu-calculus is semantically identical to the maximum value of the expression in CTL. This relation is verified by the proof that the sets of states satisfying the two logic expressions are equivalent. The proof can be used as a theoretical basis for verifying safety and liveness of communication protocols represented as I/O FSM model.

The Buck DC-DC Convener with Non-Linear Instantaneous Following PWM Control Method (비선형 순시추종형 PWM 제어기법을 적용한 강압형 DC-DC 컨버터)

  • 김상돈;라병훈;이현우;김광태
    • Journal of the Korean Institute of Illuminating and Electrical Installation Engineers
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    • v.17 no.2
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    • pp.73-80
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    • 2003
  • This Paper Proposes instantaneous following control method to control pulse modulation switching converter by using principle that reset time of integrator is inverse proportion in size of integrator input voltage. proposed control method acts of fixed frequency and control switch calculates time of become turn on and turn off using analog integrator. Duty ratio that express switching time of converter is depended on mean value of switching variable and following time consists in one cycle. Follow to do order exactly stationary state as well as transition state, and controller corrects mean value of control variable and control reference value and control as control error gets into zero. Proposed control method could experimented and know that experiment result and theory are agreeing well through this using the buck converter.

Race State Transition for Detecting Unaffected Race Conditions in Message-Passing Programs (메시지전달 프로그램의 영향받지 않은 경합조건 탐지를 위한 경합상태 전이기법)

  • Park Mi-Young;Kang Hyun-Syug;Jun Yong-Kee
    • Journal of KIISE:Computer Systems and Theory
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    • v.33 no.8
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    • pp.495-504
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    • 2006
  • Detecting unaffected race conditions is important to debugging message-passing programs effectively, because such a message race can affect other races to occur or not. The previous technique to detect efficiently unaffected races detects racing messages by halting at the receive event of the first race to occur in each process. However this technique does not guarantee that all of the detected races are unaffected, because halting such processes does disconnect some chain of affects-relations among those races. In this paper, we present a novel technique that manages the state of the detected race by examining if every received message is affected until the execution terminates. Our technique therefore guarantees to detect efficiently the unaffected races, because it maintains affects-relations of the races all along the execution of program.

A Study on Autonomous Stair-climbing System Using Landing Gear for Stair-climbing Robot (계단 승강 로봇의 계단 승강 시 랜딩기어를 활용한 자율 승강 기법에 관한 연구)

  • Hwang, Hyun-Chang;Lee, Won-Young;Ha, Jong-Hee;Lee, Eung-Hyuck
    • Journal of IKEEE
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    • v.25 no.2
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    • pp.362-370
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    • 2021
  • In this paper, we propose the Autonomous Stair-climbing system based on data from ToF sensors and IMU in developing stair-climbing robots to passive wheelchair users. Autonomous stair-climbing system are controlled by separating the timing of landing gear operation by location and utilizing state machines. To prove the theory, we construct and experiment with standard model stairs. Through an experiment to get the Attack angle, the average error of operating landing gear was 2.19% and the average error of the Attack angle was 2.78%, and the step division and status transition of the autonomous stair-climbing system were verified. As a result, the performance of the proposed techniques will reduce constraints of transportation handicapped.

Theoretical Studies of the Gas-Phase Identity Nucleophilic Substitution Reactions of Cyclopentadienyl Halides

  • Lee, Ik-Choon;Li, Hong-Guang;Kim, Chang-Kon;Lee, Bon-Su;Kim, Chan-Kyung;Lee, Hai-Whang
    • Bulletin of the Korean Chemical Society
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    • v.24 no.5
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    • pp.583-592
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    • 2003
  • The gas phase identity nucleophilic substitution reactions of halide anions (X = F, Cl, Br) with cyclopentadienyl halides (1) are investigated at the B3LYP/6-311+G**, MP2/6-311+G** and G2(+)MP2 levels involving five reaction pathways: σ-attack $S_N2$, β-$S_N$2'-syn, β-$S_N$2'-anti, γ-$S_N$2'-syn and γ-$S_N$2'-anti paths. In addition, the halide exchange reactions at the saturated analogue, cyclopentyl halides (2), and the monohapto circumambulatory halide rearrangements in 1 are also studied at the same three levels of theory. In the σ-attack $S_N2$ transition state for 1 weak positive charge develops in the ring with X = F while negative charge develops with X = Cl and Br leading to a higher energy barrier with X = F but to lower energy barriers with X = Cl and Br than for the corresponding reactions of 2. The π-attack β-$S_N$2' transition states are stabilized by the strong $n_C-{\pi}^{*}_{C=C}$ charge transfer interactions, whereas the π-attack γ-$S_N$2' transition states are stabilized by the strong $n_C-{\sigma}^{*}_{C-X}$ interactions. For all types of reaction paths, the energy barriers are lower with X = F than Cl and Br due to the greater bond energy gain in the partial C-X bond formation with X = F. The β-$S_N$2' paths are favored over the γ-$S_N$2' paths only with X = F and the reverse holds with X = Cl and Br. The σ-attack $S_N2$ reaction provides the lowest energy barrier with X = Cl and Br, but that with X = F is the highest energy barrier path. Activation energies for the circumambulatory rearrangement processes are much higher (by more than 18 kcal $mol^{-1}$) than those for the corresponding $S_N2$ reaction path. Overall the gas-phase halide exchanges are predicted to proceed by the σ-attack $S_N2$ path with X = Cl and Br but by the β-$S_N$2'-anti path with X = F. The barriers to the gas-phase halide exchanges increase in the order X = F < Br < Cl, which is the same as that found for the gas-phase identity methyl transfer reactions.

The Analysis of Forest Successional Trend by Species Replacement Model in the Natural Forest (천연림의 수종 대치 작용 모델에 의한 산림천이 경향 분석)

  • 김지홍
    • Journal of Korea Foresty Energy
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    • v.22 no.3
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    • pp.1-10
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    • 2003
  • The successional status and potential natural vegetation were examined in the natural deciduous forest in Mt. Chombong area. The examination was based on the subsequent process of generation replacement by understory saplings for the dominant canopy trees within 106 20mx20m square sample plots. The transition matrix model, which was modified from mathematical theory of Markov chain, was employed to analyze the successional status of the study forest. The model suggests that study forest is still seral, and it is considered to be more than 500 years away from the steady state or climax in terms of species composition. The simulations predict a remarkable decrease in the proportion of species composition of the present dominant Quercus mongolica and Kalopanax pictus from current 42.6% and 8.1% to less than 13.3% and 0.5%, respectively, at the steady state. On the contrary, the proportions of Abies holophylla, Acer mono, Fraxinus mandshurica, Tilia amurensis, and Acer pseudo-sieboldianum will increase at the steady state. The change of predicted composition ratio was generally coincide with the result of tolerance index to be compared with the study model. The hypothesis and sensitivity of the model were also discussed to evaluate the applicability to the real situation. The overall results indicated that the present dynamics of the forest must reflect the seral state due to previous disturbance mainly by human related interference.

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Conceptual Approaches to Training Specialists Using Multimedia Technologies

  • Shchyrbul, Oleksandr;Babalich, Viktoriya;Mishyn, Sergii;Novikova, Viktoriia;Zinchenko, Lina;Haidamashko, Iryna;Kuchai, Oleksandr
    • International Journal of Computer Science & Network Security
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    • v.22 no.9
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    • pp.123-130
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    • 2022
  • Modernization of the educational sector requires globalization, democratization, and the transition to an information technology society. The main goal of education at the present stage is to solve the problem of ensuring the priority of the development of education and science. In modern conditions, the quality of training of qualified specialists is becoming particularly relevant. The great role of teacher education is emphasized by its main goal, which is to train specialists who can ensure the versatile and innovative development of a person as a person and the highest value of society, its mental, physical and aesthetic abilities, high moral qualities, and, consequently, the enrichment on this basis of the intellectual, creative and cultural potential of the people. Among the strategic tasks of modernizing higher education is to ensure informatization of the educational process and access to International Information Systems. The essence of the concept of multimedia is clarified. In the context of media education, multimedia lists a number of functions: informational, interpretive, cultural, entertainment, and educational. The need to meet the needs outlined in the article in the conditions of informatization of the educational process requires the teacher to have knowledge and skills in the field of multimedia pedagogical technologies, knowledge of advanced methods and means of modern science. It is considered what relevant concepts of media education have been developed and are being developed in Ukraine and form an important basis for the modernization of education, which will contribute to the construction of an information society in the country and the formation of civil society. Distance learning is considered - the most democratic form of education that allows broad segments of society to get an education. Distance learning methods are used in higher education institutions, in school education, in the system of advanced training of teachers, in the system of training managerial personnel.

An Analysis of Science Textbooks and Internet Sites Related to Diffusion and Dissolution on the View Point of Particle Theory, and Development of Computer-Assisted Instruction Program (입자론의 관점에서 본 확산과 용해 개념에 관련된 과학 교과서 및 인터넷 자료 분석과 컴퓨터 수업 보조자료의 개발)

  • Kim, Ju Hyun;Lee, Dong Jun;Kim, Sun Kyoung;Kang, Seong Joo;Paik, Seong Hey
    • Journal of the Korean Chemical Society
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    • v.44 no.6
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    • pp.611-624
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    • 2000
  • In this study we analysed 3-12 grade science textbooks, many literatures and internet sites related to diffusion and dissolution concepts. From these data, we discovered that the explanations of diffusion that used in textbooks are not considered the site of collision with mediums, and confused with dissolution, state transition and effusion. In the case of dissolution, almost analysis data were short of the explanations of interaction effect. Most of all, the focus of dissolution explanations was to solve the calculation problems rather than to understand the concept. Every internet site was poor, just as the level of showing textbook contents with computer, so the only effect of using computer was the sense of sight and hearing. Chemistry must be understood nature phenomena with a view point of particle theory, but many textbooks and Internet sites didn't represent it sufficiently. We set up the correct scientific concept and linked micro world of particle theory with macro world of nature phenomena. With a use of computer which have the advantage of representing moving things, we developed the computer-assisted instruction programs related to diffusion and dissolution with the viewpoint of particle movement.

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