• Bulletin of the Korean Chemical Society
• /
• v.8 no.2
• /
• pp.88-96
• /
• 1987

The effects of initial vibrational energy on VV energy transfer in the collinear collision of two diatomic molecules, either homonuclear or heteronuclear, has been studied over a range of collision energies in classical mechanics. When initial vibrational energy is very large, only a small fraction of vibrational energy in the excited molecule is transferred to the colliding partner. In this case, the VV step is found to be strongly coupled with VT during the collision. At low collision energies, energy transfer in the homonuclear case of $O_2$+ $O_2$ with small initial vibrational energy is found to be very inefficient. In the heteronuclear case of CH + HC with the initial energy equivalent to one vibrational quantum, VV energy exchange is found to be very efficient at such energies. Between 0.3 and 0.5 ev, nearly all of vibrational energy of the excited molecule with one to about three vibrational quanta in CH + HC is efficiently transferred to the colliding partner through pure VV process in a sequence of down steps during the collision. The occurrence of multiple impacts during the collision of two heteronuclear molecules and the collisional bond dissociation of homonuclear molecules are also discussed.

• Bulletin of the Korean Chemical Society
• /
• v.22 no.11
• /
• pp.1248-1254
• /
• 2001

The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We hav e determined the binding site of these host-guest complexes focusing on the crown-6-ether or p-tert-butylcalix[4]arene pocket of the cone conformation of host molecule 1. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety of cone conformation. The complexation energy calculations revealed that the ammonium cation without alkyl group showed the highest complexation efficiency when combined with host 1, that is in satisfactory agreement with the experimental results.

• Journal of the Korean Mathematical Society
• /
• v.58 no.3
• /
• pp.609-631
• /
• 2021

Let C[0, T] denote a generalized analogue of Wiener space, the space of real-valued continuous functions on the interval [0, T]. Define $Z_{\vec{e},n}$ : C[0, T] → ℝⁿ⁺¹ by $$Z_{\vec{e},n}(x)=\(x(0),\;{\int}_0^T\;e_1(t)dx(t),{\cdots},\;{\int}_0^T\;e_n(t)dx(t)\)$$, where e₁,…, e_n are of bounded variations on [0, T]. In this paper we derive a simple evaluation formula for Radon-Nikodym derivatives similar to the conditional expectations of functions on C[0, T] with the conditioning function $Z_{\vec{e},n}$ which has an initial weight and a kind of drift. As applications of the formula, we evaluate the Radon-Nikodym derivatives of various functions on C[0, T] which are of interested in Feynman integration theory and quantum mechanics. This work generalizes and simplifies the existing results, that is, the simple formulas with the conditioning functions related to the partitions of time interval [0, T].

• Corrosion Science and Technology
• /
• v.21 no.1
• /
• pp.21-31
• /
• 2022

Potentiodynamic polarization, EIS measurements, quantum chemical calculations, and molecular dynamic simulations were used to investigate the corrosion behavior of mild steel in 0.5 M aqueous hydrochloric acid medium in the presence or absence of nystatin drug. Potentiodynamic tests suggested that this molecule could act as a mixed inhibitor due to its adsorption on the mild steel surface. The objective of this study was to exploit theoretical calculations to gain a better understanding mechanism of inhibition. Calculating the adsorption behavior of the investigated molecule on Fe (1 1 0) surface was accomplished using Monte Carlo simulation. Molecules were also investigated using Density Functional Theory (DFT), specifically PBE functional, in order to identify the link between molecular structure and corrosion inhibition behavior of the compound under investigation. Adsorption energies between nystatin and iron were estimated more accurately by utilizing Molecular Mechanics calculation with Periodic Boundary Conditions (PBC). Estimated theoretical parameters significantly assisted our understanding of the corrosion inhibition mechanism exhibited by this molecule. They were found to be in accord with experimental results.

• Journal of Environmental Health Sciences
• /
• v.46 no.1
• /
• pp.88-95
• /
• 2020

Object: The purpose of this study was to select priority points for soil management using the location of groundwater and to suggest this method for soil contamination surveys. Method: Groundwater impact range was set to an area of 100 to 500 meters from the center point of agricultural groundwater wells. Data on industrial complex and factory areas, areas of stored or used ores and scrap metals, areas associated with waste and recycling, and traffic-related facilities areas were collected and checked for whether they fall within the groundwater impact range. Longitude and latitude coordinates of these data were mapped on the groundwater impact range using QGIS (Quantum Geographic Information System). Results: Considering the groundwater impact range, the points were selected as follows: 589 points were selected from 6,811 factories and 259 points were selected from 1,511 recycling business points. Traffic-related facility areas were divided between gas stations, bus depots, and auto mechanics. Thirty-four points were selected from 149 bus depots and 573 points were selected from 6,013 auto mechanic points. From the 2,409 gas station points, 323 were selected. Conclusion: Contaminated soil influences groundwater and crops, which can harm human health. However, soil pollution is not easily identified, so it is difficult to determine what has occurred. Pollution must be prevented beforehand and contaminated soil found. By selecting and investigating soil contamination survey points in consideration of the location of groundwater wells, we can safely manage water resources by preventing groundwater contamination in advance.

• Asia Marketing Journal
• /
• v.16 no.3
• /
• pp.77-100
• /
• 2014

Many researchers have analyzed the relationship between the financial success patterns of a motion picture and many other factors, such as the production cost, marketing, stars, awards, reviews, genre, and rating. Through these studies, many researchers and investors concluded that big budgets to make a blockbuster movie can serve as an insurance policy to meet their ROI; thus the box office is dominated by blockbuster movies. High-budget blockbuster movies are more likely to receive attention because these movies are more recognizable given their high expenses for production and casting. Therefore, audiences choose blockbusters in an effort to reduce the searching cost and to mitigate the possibility of a regrettable choice. This behavior of consumers, in turn, causes distributors to allocate screens for blockbusters, resulting in "concentration of blockbuster consumption." As such, low-budget films cannot easily become popular due to the lack of distribution. Indeed, low-budget films released on a small number of screens often end up becoming dismal failures. However, there are exceptional examples which are contrary to the general idea in the movie industry that a big budget and showings on a large number of screens can guarantee the success of a movie. Although researchers have attempted to analyze the performances of movies with small budgets, such movies are likely to be regarded as outliers and then be entirely discarded, as they are far from the 'three-sigma' range, especially given that previous research methodologies could not explain the financial success of such unique examples. This study attempts to explain the financial success at the box office of low-budget movies by applying the concept of the tunnel effect in quantum mechanics, as the phenomenon found in the movie industry is similar to a particle's movement in quantum physics. The tunneling effect is a phenomenon by which a particle without enough energy to pass over a potential barrier tunnels through it. Adopting the analogy, this study draws a tunneling probability function and cultural constant to forecast other outliers using the Schrödinger equation. Moreover, the study finds that word-of-mouth creates in the movie industry this phenomenon of finding outliers.

• Journal of the Korean Chemical Society
• /
• v.47 no.3
• /
• pp.273-282
• /
• 2003

A questionnaire on "atomic models and electron configuration" was performed on 34 of 11th grade and 38 of 12th grade students who took the Chemistry-II course in order to examine the degree of learning achievement. Also eight Chemistry-II textbooks published in the 6th curriculum were analyzed for the similarities and differences in dealing with this topic and possible improvements were discussed in conjunction with the questionnaire. The results of this questionnaire showed that the degree of learning achievement on the topics between two different classes were not much different in general, although a little difference was found. This indicates that the topics have been taught in early 11th grade but subsequent supplemental teaching has not been performed. To study on the topics of "atomic models and electron configuration" effectively and systematically, knowledge on the basic spectroscopy and quantum mechanics should be preceeded. However this could be practically difficult under the current high school curriculum. Therefore It would be necessary to describe the basic concepts for the quantum mechanics and spectroscopy schematically in the "Reference Materials" section of the textbook, even if it is not very long. On the other hand, the Chemistry-II textbooks analyzed in this work reveal, in general, to have the similar organization and explanation modes. However it has been analyzed that a connection between the Bohr and electron-cloud atomic models might be insufficient or position of electrons might be possible to be misunderstood by students in some textbooks.

• Cross-Cultural Studies
• /
• v.34
• /
• pp.93-114
• /
• 2014

Gaston Bachelard had a revolutionary progress in the field of human understanding by proposing his theory of image and imagination. His theory of the new image was so powerful, almost all areas of human science, particularly that of literary criticism, were strongly influenced and this influence continues until today. Today almost everyone accepts his theory of the image without much objection, but not rarely asked where began his transfer from the philosophy of science to the images. We propose a hypothesis that the beginning of the new concept of Bachelard's image was inspired by studies of contemporary science, especially quantum mechanics. The Heisenberg's uncertainty principle was the core of quantum mechanics, and opens new perspectives on the material world. We could summarize the message of the uncertainty principle : the material world is made up of various layers, and the material can not be measured by the location and movement at the same time. So we must have a new point of view of another dimension to know this material world. Bachelard had accepted this view of Heisenberg and developed his own theory of epistemological rupture. What is revolutionary in the theory of Bachelard's image is the fact that he looked at the images with the new perspective. The human psyche is another world compared to the rational world that dominates our daily lives. Bachelard insists that the image can not be explained by the concept. The fantasy world is a totally different world to that of rationality. That is why it can not be explained by the language of rationality as the concept. The imaginary world exists independently of the real world, but it is superimposed on the real world. These two worlds are influencing each other, and it is between these two world where our daily lives continues. The declaration of Bachelard 'image is a specific reality' is never a metaphor or rhetorical expression. This is an ontological expression that must truthfully. The imaginary world is a world built on the image and it works according to its own law. It is not a representation or copy of the real world. But the world of imagination are not alone. It exists in the same time and space with the world of science. It is superimposed with the world of science. Both two world influence each other. Bachelard has made a revolutionary change by studying the images. He gave them their own place. It has changed the views on the images that were treated as mere representations of reality. Thanks to him, the image can have its own value, that of a factor that creates reality. Bachelard shows how we can go deep into the source of being and the universe if we look at the pictures with the eyes of other dimensions.

• Journal of Korean Philosophical Society
• /
• v.105
• /
• pp.269-290
• /
• 2008

The purpose of this paper is to explore the possibility of backwards causation. For study, this paper was divided into four views as follows: The first view was sometimes suggested by the people such as M. Dummett who distinguished observers from behaviors. According to observers' view, backwards causation is impossible, whereas behaviors' view possible. However, in a real or genuine sense, it is incorrect for us to argue for impossibility of backwards causation from the observer aspect. The second view was supported by J. H. Schmidt. He analyzed the possibility of backwards causation in terms of macro and micro level analysis about the causal events. According to micro level analysis, backwards causation is possible, but macro level analysis impossible. Usually the latter makes the former something miraculous. Under the macro level analysis, backwards causation, at first, seems to be miraculous phenomena which belongs to the micro level analysis. The third view had to do with physical equation, and the fourth view physical phenomena, respectively. John Earman argued for the backwards causation by the transformation from Lorentz­-Dirac equation to a second-order integro-differential one in the field of electrodynamic acceleration. His argument was criticized because of his misunderstanding about the relationship between two equations. On the other hand, Phil Dowe defended a version of Reichenbach's own theory about the direction of causation founded on the fork asymmetrical causal relation. However his view was different from Reichenbach's because the former defended the backwards causation model of Bell phenomena in quantum mechanics. On the contrary, Reichenbach put stressed on the priority of cause in the causal process. Subjectivism has recently been defended by H. Price, under the label of perspectivism. According to him, in a certain sense causal asymmetry is not in the world, but is rather a product of our own asymmetric perspective on the world. He also suggested causal net, the symmetry of microphysics, and so on. As mentioned above, there are many kind of suggestions of backwards causation. However none of them replaced objectively the main streams of the direction of causal process. The main stream has been usually defended by pragmatical ground. That is, effects do not precede their causes although causes cannot be without their effects.

• Bulletin of the Korean Chemical Society
• /
• v.31 no.9
• /
• pp.2581-2587
• /
• 2010

Nitration of tyrosine and tryptophan residues is common in cells under nitrative stress. However, physiological consequences of protein nitration are not well characterized on a molecular level due to limited availability of the 3D structures of nitrated proteins. Molecular dynamics (MD) simulation can be an alternative tool to probe the structural perturbations induced by nitration. In this study we developed molecular mechanics parameters for 3-nitrotyrosine (NIY) and 6-nitrotryptophan (NIW) that are compatible with the AMBER-99 force field. Partial atomic charges were derived by using a multi-conformational restrained electrostatic potential (RESP) methodology that included the geometry optimized structures of both $\alpha$- and $\beta$-conformers of a capped tripeptide ACE-NIY-NME or ACE-NIW-NME. Force constants for bonds and angles were adopted from the generalized AMBER force field. Torsional force constants for the proper dihedral C-C-N-O and improper dihedral C-O-N-O of the nitro group in NIY were determined by fitting the torsional energy profiles obtained from quantum mechanical (QM) geometry optimization with those from molecular mechanical (MM) energy minimization. Force field parameters obtained for NIY were transferable to NIW so that they reproduced the QM torsional energy profiles of ACE-NIW-NME accurately. Moreover, the QM optimized structures of the tripeptides containing NIY and NIW were almost identical to the corresponding structures obtained from MM energy minimization, attesting the validity of the current parameter set. Molecular dynamics simulations of thioredoxin nitrated at the single tyrosine and tryptophan yielded well-behaved trajectories suggesting that the parameters are suitable for molecular dynamics simulations of a nitrated protein.