• Title/Summary/Keyword: Harmonic numbers

Search Result 59, Processing Time 0.024 seconds

DFT Study for the Thermodynamic Stability and Binding Energeticsof SnOn, SnO2n, SnO3n (n = 1~4) (SnOn, SnO2n, SnO3n (n = 1~4)의 열역학적 안정성과 결합에너지에 대한 DFT 이론 연구)

  • Kim, Si-Jo;Kim, Seung-Joon
    • Journal of the Korean Chemical Society
    • /
    • v.53 no.5
    • /
    • pp.512-520
    • /
    • 2009
  • The theoretical calculations for $S_nO_n,\;S_nO_{2n},\;S_nO_{3n}\;(n\;=\;1{\sim}4)$ have been considered at the B3LYP level of theory with various basis sets. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. The binding energies due to increasing of $S_nO_n,\;S_nO_{2n},\;S_nO_{3n}$ monomers are calculated at the MP2/6-311G** level of theory. For $S_nO_n\;(n\;=\;1{\sim}4)$, the binding energy difference is about 20∼25 kcal/mol by adding SO monomer. For $SO_2\;and\;SO_3\;(n\;=\;1{\sim}4)$, the binding energy differences are relatively small by comparing to $S_nO_n$.

Theoretical Study on the Hydrogen-Bonding Effect of H2On-H2Om (n=1-4, m=1-4) Dimers (H2On-H2Om (n=1-4, m=1-4) 이중합체의 수소결합에 따른 구조적 특성 및 결합에너지에 관한 이론 연구)

  • Song, Hui-Seong;Seo, Hyun-Il;Shin, Chang-Ho;Kim, Seung-Joon
    • Journal of the Korean Chemical Society
    • /
    • v.59 no.2
    • /
    • pp.117-124
    • /
    • 2015
  • The DFT and ab initio calculations have been performed to elucidate hydrogen interaction of hydrogen polyoxide dimers, $H_2O_n-H_2O_m$ (n=1-4, m=1-4). The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies of the molecules considered in this study show all real numbers implying true minima. The higher-order correlation effect were discussed to compare MP2 result with CCSD(T) single point energy. The binding energies were corrected for the zero-point vibrational energy (ZPVE) and basis set superposition errors (BSSE). The largest binding energy predicted at the CCSD(T)/cc-pVTZ level of theory is 8.18 kcal/mol for $H_2O_4-H_2O_3$ and the binding energy of water dimer is predicted to be 3.00 kcal/mol.

A Case Study on Vocal Aerobic Treatment Voice Therapy Development and Application for Classical Singers (성악가를 위한 VAT 음성치료 개발 및 적용 사례연구)

  • Yoo, Jae-Yeon;Lee, Ha-Na
    • 재활복지
    • /
    • v.22 no.1
    • /
    • pp.157-168
    • /
    • 2018
  • The purpose of this study is to investigate the impact of semi-closed vocal training-based Vocal Aerobic Treatment on the voice improvement of soprano. Study subject was one soprano who appealed to the suffering of her voice problem due to vocal cord nodule. A study method of conducting pre/post acoustic evaluation and subjective voice evaluation to compare the measures was used; Vocal Aerobic Treatment was carried out twice a week for a total of 32 session. In the acoustic evaluation, MDVP (multi-dimensional voice program) and VRP (voice range profile) were used to evaluate the pitch, voice quality, and voice range; in the subjective voice evaluation, SVHI (singing voice handicap index) was used to assess voice satisfaction. As a result of the pitch evaluation, the soprano maintained a proper Fo. As a result of the voice quality evaluation, the jitter, shimmer, and the noise harmonic ratio numbers decreased compared to the numbers shown before the treatment. As a result of the voice range evaluation, the scope of the range was broadened, with the number of semitone increasing from 30 to 35. As for the subjective voice evaluation, the result of the total score obtained after the survey report divided by the number of questions showed a decrease from 3.6 to 0.6. The soprano herself reported of having a minor extent of a voice problem. The summary of the above results reflects that Vocal Aerobic Treatment is useful in the voice improvement of vocalists However, as this study is case research regarding the Vocal Aerobic Treatment effect on one soprano, further research on the treatment effect covering many other vocalists is necessary. Also, there is a need for follow-up studies regarding voice management and voice treatment program on not only the vocalists but also the voice users in many other professions.

Wave Propagation in a Strip Plate with Longitudinal Stiffeners (보강재를 가진 무한길이 띠 평판의 진동해석)

  • Kim, Hyungjun;Ryue, Jungsoo
    • Transactions of the Korean Society for Noise and Vibration Engineering
    • /
    • v.23 no.6
    • /
    • pp.512-519
    • /
    • 2013
  • It is important to understand the vibrating behavior of plate structures for its many engineering applications. In this study, the vibration characteristics of strip plates that have finite width and infinite length are investigated theoretically and numerically. The waveguide finite element(WFE) approach, which is an effective tool for studying waveguide structures, is used in this study. The WFE method requires only a cross-sectional finite element model, and uses theoretical harmonic solutions to assess wave propagation along the longitudinal direction. First, WFE results for a simple strip plate are compared with the theoretical results(i.e., dispersion diagrams and point mobilities) to validate the numerical model. Then, in the numerical analysis, different numbers of longitudinal stiffeners are included in the plate model to investigate the effects of stiffeners in terms of the dispersion curves and mobilities. Finally, the dispersion curves of a stiffened double plate are obtained to examine the characteristics of its wave propagation.

Theoretical Approach for the Equilibrium Structures and Relative Energies of C7H7+ Isomers and the Transition States between o-, m-, and p-Tolyl Cations

  • Shin, Chang-Ho;Park, Kyung-Chun;Kim, Seung-Joon;Kim, Byung-Joo
    • Bulletin of the Korean Chemical Society
    • /
    • v.23 no.2
    • /
    • pp.337-345
    • /
    • 2002
  • The equilibrium structures for the ground and transition states of $C_7H_7^+$ isomers have been investigated using sophisticated ab initio quantum mechanical techniques with various basis sets. The structures of tropyrium and benzyl cations have been fully optimized at the DZP CCSD(T) levels of theory. And the structures of o-, m-and p-tolyl cations are optimized fully up to the DZ CCSD(T) levels of theory. The geometries for the transition states between three isomers of tolyl cations have been optimized up to DZP CISD level of theory. The SCF harmonic vibrational frequencies for tropylium, benzyl, and three isomers of tolyl cations are all real numbers, which confirm the potential minima and each unique imaginary vibrational frequencies for TS1 and TS2 confirm the true transition states. The relative energy of the benzyl cation with respect to the tropyrium cation is predicted to be 28.5 kJ/mol and is in good agreement with the previous theoretical predictions. The 0 K heats of formation, ${\Delta}H^{\circ}_{f0}$, have been predicted to be 890, 1095, 1101, and 1110 kJ/mol for tropylium, ortho-, meta-, and para-tolyl cations by taking the experimental value of 919 kJ/mol for the benzyl cation as the base level. The relative stability between tolyl cations is in the order of ortho

Oscillatory Instabilities of Edge Flames in Solid Rocket Combustion (고체연료로켓에서 에지화염의 맥동 불안정성)

  • Kim Kang-Tae;Park Jun-Sung;Park Jeong;Kim Jeong-Soo;Keel Sang-In;Cho Han-Chang
    • Proceedings of the Korean Society of Propulsion Engineers Conference
    • /
    • 2006.05a
    • /
    • pp.275-278
    • /
    • 2006
  • Systematic experiments in $CH_4/Air$ counterflow diffusion flames diluted with He have been undertaken to study the oscillatory instability in which lateral heat loss could be remarkable at low global strain rate. The oscillatory instability arises for Lewis numbers greater than unity and occurs near extinction condition. The dynamic behaviors of extinction in this configuration can be classified into three modes; growing, harmonic and decaying oscillation mode near extinction. As the global strain rate decreases, the amplitude of the oscillation becomes larger. This is caused by the increase of lateral heat loss which ran be confirmed by the reduction of lateral flame size. Oscillatory edge flame instabilities at low global strain rate are shown to be closely associated with not only Lewis number but also heat loss (radiation and lateral heat loss).

  • PDF

A simple statistical model for determining the admission or discharge of dyspnea patients (호흡곤란 환자의 입퇴원 결정을 위한 간편 통계모형)

  • Park, Cheol-Yong;Kim, Tae-Yoon;Kwon, O-Jin;Park, Hyoung-Seob
    • Journal of the Korean Data and Information Science Society
    • /
    • v.21 no.2
    • /
    • pp.279-289
    • /
    • 2010
  • In this study, we propose a simple statistical model for determining the admission or discharge of 668 patients with a chief complaint of dyspnea. For this, we use 11 explanatory variables which are chosen to be important by clinical experts among 55 variables. As a modification process, we determine the discharge interval of each variable by the kernel density functions of the admitted and discharged patients. We then choose the optimal model for determining the discharge of patients based on the number of explanatory variables belonging to the corresponding discharge intervals. Since the numbers of the admitted and discharged patients are not balanced, we use, as the criteria for selecting the optimal model, the arithmetic mean of sensitivity and specificity and the harmonic mean of sensitivity and precision. The selected optimal model predicts the discharge if 7 or more explanatory variables belong to the corresponding discharge intervals.

Velocity Distribution Measurements in Mach 2.0 Supersonic Nozzle using Two-Color PIV Method (Two Color PIV 기법을 이용한 마하 2.0 초음속 노즐의 속도분포 측정)

  • 안규복;임성규;윤영빈
    • Journal of the Korean Society of Propulsion Engineers
    • /
    • v.4 no.4
    • /
    • pp.18-25
    • /
    • 2000
  • A two-color particle image velocimetry (PIV) has been developed for measuring two dimensional velocity flowfields and applied to a Mach 2.0 supersonic nozzle. This technique is similar to a single-color PIV technique except that two different color laser beams are used to solve the directional ambiguity problem. A green-color laser sheet (532 nm: 2nd harmonic beam of YAG laser) and a red-color laser sheet (619 nm: output beam from YAG pumped Dye laser using Rhodamine 640) are employed to illuminate the seeded particles. A high resolution (3060${\times}$2036) digital color CCD camera is used to record the particle positions. This system eliminates the photographic-film processing time and subsequent digitization time as well as the complexities associated with conventional image shifting techniques for solving directional ambiguity problem. The two-color PIV also has the advantage that velocity distributions in high speed flowfields can be measured simply and accurately by varying the time interval between two different laser beams due to its high signal-to-noise ratio and thereby less requirement of panicle pair numbers for a velocity vector in one interrogation spot. The velocity distribution in the Mach 2.0 supersonic nozzle has been measured and the over-expanded shock cell structure can be predicted by the strain rate field. These results are compared and analyzed with the schlieren photograph for the velocity distributions and shock location.

  • PDF

Semantic Process Retrieval with Similarity Algorithms (유사도 알고리즘을 활용한 시맨틱 프로세스 검색방안)

  • Lee, Hong-Joo;Klein, Mark
    • Asia pacific journal of information systems
    • /
    • v.18 no.1
    • /
    • pp.79-96
    • /
    • 2008
  • One of the roles of the Semantic Web services is to execute dynamic intra-organizational services including the integration and interoperation of business processes. Since different organizations design their processes differently, the retrieval of similar semantic business processes is necessary in order to support inter-organizational collaborations. Most approaches for finding services that have certain features and support certain business processes have relied on some type of logical reasoning and exact matching. This paper presents our approach of using imprecise matching for expanding results from an exact matching engine to query the OWL(Web Ontology Language) MIT Process Handbook. MIT Process Handbook is an electronic repository of best-practice business processes. The Handbook is intended to help people: (1) redesigning organizational processes, (2) inventing new processes, and (3) sharing ideas about organizational practices. In order to use the MIT Process Handbook for process retrieval experiments, we had to export it into an OWL-based format. We model the Process Handbook meta-model in OWL and export the processes in the Handbook as instances of the meta-model. Next, we need to find a sizable number of queries and their corresponding correct answers in the Process Handbook. Many previous studies devised artificial dataset composed of randomly generated numbers without real meaning and used subjective ratings for correct answers and similarity values between processes. To generate a semantic-preserving test data set, we create 20 variants for each target process that are syntactically different but semantically equivalent using mutation operators. These variants represent the correct answers of the target process. We devise diverse similarity algorithms based on values of process attributes and structures of business processes. We use simple similarity algorithms for text retrieval such as TF-IDF and Levenshtein edit distance to devise our approaches, and utilize tree edit distance measure because semantic processes are appeared to have a graph structure. Also, we design similarity algorithms considering similarity of process structure such as part process, goal, and exception. Since we can identify relationships between semantic process and its subcomponents, this information can be utilized for calculating similarities between processes. Dice's coefficient and Jaccard similarity measures are utilized to calculate portion of overlaps between processes in diverse ways. We perform retrieval experiments to compare the performance of the devised similarity algorithms. We measure the retrieval performance in terms of precision, recall and F measure? the harmonic mean of precision and recall. The tree edit distance shows the poorest performance in terms of all measures. TF-IDF and the method incorporating TF-IDF measure and Levenshtein edit distance show better performances than other devised methods. These two measures are focused on similarity between name and descriptions of process. In addition, we calculate rank correlation coefficient, Kendall's tau b, between the number of process mutations and ranking of similarity values among the mutation sets. In this experiment, similarity measures based on process structure, such as Dice's, Jaccard, and derivatives of these measures, show greater coefficient than measures based on values of process attributes. However, the Lev-TFIDF-JaccardAll measure considering process structure and attributes' values together shows reasonably better performances in these two experiments. For retrieving semantic process, we can think that it's better to consider diverse aspects of process similarity such as process structure and values of process attributes. We generate semantic process data and its dataset for retrieval experiment from MIT Process Handbook repository. We suggest imprecise query algorithms that expand retrieval results from exact matching engine such as SPARQL, and compare the retrieval performances of the similarity algorithms. For the limitations and future work, we need to perform experiments with other dataset from other domain. And, since there are many similarity values from diverse measures, we may find better ways to identify relevant processes by applying these values simultaneously.