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This paper carried out the optimal design of Tuned Mass Damper (TMD) to attenuate the vibrational energy of pipeline subjected to fluid movement. Under the uncertainty of the vibration source and the specification of a pipeline system, an adaptive approach to design TMD is suggested. A surrogate pipeline system model was designed using MATLAB, and the optimal design method was developed based on the surrogate pipe model. The developed optimization method was validated using Finite Element (FE) model in ANSYS Workbench. And the TMD was designed to account for measurement error and installed on the industrial pipeline system. It showed that the pipeline vibrational amplitude was reduced by 95 % after installing the TMD. 본 논문에서는 유체의 이동에 의한 배관의 진동을 저감시키기 위해 동조질량감쇠기(Tuned Mass Damper, TMD)의 최적 설계를 수행하였다. 배관 설비의 정확한 진원과 배관의 사양을 알지 못하는 상황에서 TMD 설계를 하기위해 MATLAB을 이용하여 배관시스템 모델을 설계하고, 이를 바탕으로 최적 설계 방법을 개발하였다. 개발된 최적화 방법은 ANSYS Workbench에서 유한요소 모델을 이용해 최적 설계 방법을 검증했다. 그리고 실제 배관 시스템의측정값을 바탕으로 진동수를 보정할 수 있도록 TMD를 설계 및 제작하고 실제 배관 시스템에 설치해 감쇠 진폭이 95 % 수준으로 줄어든 것을 확인했다.
Cyclopentadiene과 exo-cyclic 이중결합을 가진 5각고리 화합물간의 Diels-Alder반응을 PM3 방법을 이용하여 연구하였다. Dienophile의 종류가 바뀌어도 전이상태의 구조는 커다란 변화를 나타내지 않았다. 반면에 dienophile의 exocyclic C(=O)-R 결합의 회w전에 의하여 나타나는 두 conformer들은 서로 다른 생성물을 얻을 수 있었으며, 이들의 반응성을 FMO들의 energy gap을 이용하여 설명하였다. 반면에 dienophile의 접근방향에 따른 exo, endo경로의 선택성을 살펴보기 위하여 전이상태에서의 deformation enerhy와 활성와 에너지간의 상관관계를 살펴보았다. 반응의 최저 에너지 경로를 Curtin-Hammett principle을 사용하여 논의 하였다. Dieis-Alder reaction between cyclopentadiene and 5-membered ring compounds which have exo-cyclic double bond has been studied using the PM3 method. Transition states do not show large geometrical change with the variation of dienophiles. Two isomers are possible due to the rotation of the exo-cyclic double bond of a dienophile. The reactivity for the formation of different products are explained using the FMO energy gap. The exo and endo selectivity of the reaction has been also studied from the correlation between the deformation energy and the activation barrier. Minimum energy reaction path is discussed using the Curtin-Hammett principle.
Theoretical studies on the un-catalyzed and catalyzed aminations of ketene with NH3 and (NH3)2, respectively, were studied using MP2 and hybrid density functional theory of B3LYP at the 6-31+G(d,p) and 6- 311+G(3df,2p) basis sets in the gas phase and in benzene and acetonitrile solvents. In the gas phase reaction, the un-catalyzed mechanism was the same as those previously reported by others. The catalyzed mechanism, however, was more complicated than expected requiring three transition states for the complete description of the C=O addition pathways. In the un-catalyzed amination, rate determining step was the breakdown of enol amide but in the catalyzed reaction, it was changed to the formation of enol amide, which was contradictory to the previous findings. Starting from the gas-phase structures, all structures were re-optimized using the CPCM method in solvent medium. In a high dielectric medium, acetonitrile, a zwitterions formed from the reaction of CH2=C=O with (NH3)2, I(d), exists as a genuine minimum but other zwitterions, I(m) in acetonitrile and I(d) in benzene become unstable when ZPE corrected energies are used. Structural and energetic changes induced by solvation were considered in detail. Lowering of the activation energy by introducing additional NH3 molecule amounted to ca. −20 ~ −25 kcal/mol, which made catalyzed reaction more facile than un-catalyzed one.
Molecular modeling study has been performed to assist in the design of PTP1B inhibitors using FlexX. FlexX dockings with 19 test ligands, whose structures have been determined by X-ray crystallography, were successful in reproducing the experimental conformations within the protein. An increase in biological activity is observed as hydrophobic character of formylchromone derivatives increases. Most ligands bind to the active-site regions of the protein successfully in two different score runs. The Drug score run gave better results than the FlexX score run based on the score, rank, binding modes and bond distance of docked structures. Consensus values from the CScore scoring function are between 3 and 5, suggesting that the scoring scheme is reliable. All formylchromone inhibitors considered in this work show unidirectional binding modes in the active site pocket, which is contrary to the bidirectional X-ray results by Malamas et al. and amino acid residues responsible for such orientation are identified to help further development of the inhibitors.
Phenyl group migration within protonated 1,2-diphenyl hydrazines has been studied theoretically using the semi-empirical AM1 method. This reaction proceeds through a 3-membered cyclic transition state and requires high activation energy. In the reactant, there was no resonance stabilization for the moving Z-ring, however, hammett $p_Z^+$ values are large due to the direct involvement of the Z-ring inthe reaction, and the development of a negative charge on the reaction center gives them a posifive value. In the case of the non-moving ring, $p_Y^+$ values are small and negative owing to the smaller positive charge increase in the reaction center. The cross-interaction constant, $p_YZ^+$, was obtained from the activation enthalpies, using the multipe linear regression methdo, and the interaction between two substituents, Y and Z, is examined.
Fast screening to identify a promising high-energy-density molecule (HEDM) is of significant importance in developing high-performance explosives and propellants. Our molecular surface electrostatic potential (MSEP) method applies well to various physicochemical properties of organic and energetic molecules. In order to apply our method in an efficient way, we utilize molecular structures optimized by semiempirical methods to develop a fast screening approach that is applicable to a large number of HEDM candidates. As a benchmarking test, solid densities, heats of formation, and explosive performances of HEDMs are calculated using the “modified MSEP scheme.” In validating this new scheme, the absolute average errors in crystal densities based on our new scheme are in a range 0.064–0.078 g/cc, which serves as input data in estimating the explosive performance using Cheetah or EXPLO5 package. The fast screening procedure based on our mMSEP (AM1) scheme provides somewhat worse results than the original MSEP scheme in various aspects of the explosive's performance.