• 제목/요약/키워드: ${\pi}?{\pi}$ interaction

검색결과 244건 처리시간 0.023초

둔체를 갖는 연소기에서 자려 연소 진동에 관한 수치해석 (Numerical Simulation of Self-excited Combustion Oscillation in a Dump Combustor with Bluff-body)

  • 김현준;홍정구;김대희;신현동
    • 대한기계학회논문집B
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    • 제32권9호
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    • pp.659-668
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    • 2008
  • Combustion instability has been considered as very important issue for developing gas turbine and rocket engine. There is a need for fundamental understanding of combustion instability. In this study, combustion instability was numerically and experimentally investigated in a dump combustor with bluff body. The fuel and air mixture had overall equivalence ratio of 0.9 and was injected toward dump combustor. The pressure oscillation with approximately 256Hz was experimentally obtained. For numerical simulation, the standard k-$\varepsilon$ model was used for turbulence and the hybrid combustion model (eddy dissipation model and kinetically controlled model) was applied. After calculating steady solution, unsteady calculation was performed with forcing small perturbation on initial that solution. Pressure amplitude and frequency measured by pressure sensor is nearly the same as those predicted by numerical simulation. Furthermore, it is clear that a combustion instability involving vortex shedding is affected by acoustic-vortex-combustion interaction. The phase difference between the pressure and velocity is $\pi$/2, and that between the pressure and heat release rate is in excitation range described by Rayleigh, which is obvious that combustion instability for the bluff body combustor meets thermoacoustic instability criterion.

Surface-Enhanced Raman Scattering and DFT Study of 4,4'-Biphenyldithiol on Silver Surface

  • Lee, Yu Ran;Kim, Myung Soo;Kwon, Chan Ho
    • Bulletin of the Korean Chemical Society
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    • 제34권2호
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    • pp.470-474
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    • 2013
  • Surfaced-enhanced Raman scattering (SERS) of 4,4'-biphenyldithiol (BPDT) has been investigated at a silver island film. Ordinary Raman (OR) spectra of neat sample in solid state and in basic solution have also been taken for comparison. The spectral feature in the SERS spectrum was similar to that for the OR spectrum in basic solution, except for the broadening of ring stretching bands indicative of the presence of surface-phenyl ring $\pi$ interaction. In contrast, only absence of the C-H stretching band with very small Raman scattering cross-section seemed not pertinent in judging the definitive orientation of molecule. The observed vibrational bands in the SERS spectrum have been assigned by referring to the normal modes and wavenumbers from density functional theory (DFT) calculations of the simple model as 4,4'-biphenyldithiolates bound to two Ag atoms at the both ends. Excellent agreement between the experimental and the calculated results was achieved, which is remarkable considering the level of theory applied.

Liquid Chromatographic Resolution of Racemic $\alpha$-Amino Acid Derivatives on an Improved $\pi$-Acidic Chiral Stationary Phase Derived from (S)-Leucine

  • 현명호;이승준;류재정
    • Bulletin of the Korean Chemical Society
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    • 제19권10호
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    • pp.1105-1109
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    • 1998
  • A chiral stationary phase derived from (S)-N-(3,5-dinitrobenzoyl)leucine N-phenyl N-alkyl amide (CSP 2) was applied in separating the two enantiomers of various π-basic aromatic derivatives of leucine N-propyl amide in order to evaluate π-basic aromatic groups as an effective derivatizing group for the resolution of a-amino acids. Subsequently N-(3,5-dimethoxybenzoyl) group was found to be very effective as a π-basic aromatic derivatizing group. Based on these results, N-(3,5-dimethoxybenzoyl) derivatives of various a-amino N-propyl amides, N,N-diethyl amides and esters were resolved on the CSP derived from (S)-N-(3,5-dinitrobenzoyl) leucine N-phenyl N-alkyl amide (CSP 2) and the resolution results were compared with those on the CSP derived from (S)-N-(3,5-dinitrobenzoyl)leucine N-alkyl amide (CSP 1). The enantioselectivities exerted by CSP 2 were much greater than those exerted by CSP 1. In addition, racemic N-(3,5-dimethoxybenzoyl)-a-mino N,Ndiethyl amides were resolved much better than the corresponding N-(3,5-dimethoxybenzoyl)-a-mino N-propyl amides and esters on both CSPs. Based on these results, a chiral recognition mechanism utilizing the π-π donor-acceptor interaction and the two hydrogen bondings between the CSP and the analyte was proposed.

Frontal Alpha Asymmetry, Heart Rate Variability, and Positive Resources in Bereaved Family Members with Suicidal Ideation after the Sewol Ferry Disaster

  • Jang, Kuk-In;Lee, Sangmin;Lee, Seung-Hwan;Chae, Jeong-Ho
    • Psychiatry investigation
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    • 제15권12호
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    • pp.1168-1173
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    • 2018
  • Objective After the Sewol ferry disaster, bereavement with suicidal ideation was a critical mental health problem that was accompanied by various neuropsychological symptoms. This study examined the frontal alpha asymmetry (FAA), heart rate variability (HRV), and several psychological symptoms in bereaved family members (BFM) after the Sewol ferry disaster. Methods Eighty-three BFM after the Sewol ferry disaster were recruited. We assessed FAA, HRV, and psychological symptoms, including depression, post-traumatic stress, post-traumatic growth factor, anxiety, grief, and positive resources, between BFM with the presence and absence of current suicidal ideation. Results Compared to BFM without suicidal ideation, BFM with suicidal ideation showed a higher FAA with right dominance. Significant differences in psychological symptoms were observed between the groups. In BFM with suicidal ideation, the low: high frequency (LF:HF) ratio correlated with social resources and support. Conclusion The FAA and LF:HF ratio may be biomarkers that represent the pathological conditions of BFM with suicidal ideation. If researched further, they may shed light on the interaction between bereavement with suicidal ideation and social resources for therapeutic intervention.

The Relationship of Clinical Symptoms with Social Cognition in Children Diagnosed with Attention Deficit Hyperactivity Disorder, Specific Learning Disorder or Autism Spectrum Disorder

  • Sahin, Berkan;Karabekiroglu, Koray;Bozkurt, Abdullah;Usta, Mirac Bans;Aydin, Muazzez;Cobanoglu, Cansu
    • Psychiatry investigation
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    • 제15권12호
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    • pp.1144-1153
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    • 2018
  • Objective One of the areas of social cognition is Theory of Mind (ToM) is defined as the capacity to interpret, infer and explain mental states underlying the behavior of others. When social cognition studies on neurodevelopmental disorders are examined, it can be seen that this skill has not been studied sufficiently in children with Specific Learning Disorder (SLD). Methods In this study, social cognition skills in children diagnosed with attention deficit hyperactivity disorder (ADHD), SLD or Autism Spectrum Disorder (ASD) evaluated before puberty and compared with controls. To evaluate the ToM skills, the first and second-order false belief tasks, the Hinting Task, the Faux Pas Test and the Reading the Mind in the Eyes Task were used. Results We found that children with neurodevelopmental disorders as ADHD, ASD, and SLD had ToM deficits independent of intelligence and language development. There was a significant correlation between social cognition deficits and problems experienced in many areas such as social communication and interaction, attention, behavior, and learning. Conclusion Social cognition is an important area of impairment in SLD and there is a strong relationship between clinical symptoms and impaired functionality.

Shape Ellipticity Dependence of Exciton Fine Levels and Optical Nonlinearities in CdSe and CdTe Nanocrystal Quantum Dots

  • Yang, Hanyi;Kyhm, Kwangseuk
    • Current Optics and Photonics
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    • 제3권2호
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    • pp.143-149
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    • 2019
  • Shape ellipticity dependence of the exciton fine energy levels in CdTe and CdSe nanocrystal quantum dots were compared theoretically by considering the crystal structure and the Coulomb interaction of an electron and a hole. While quantum dot ellipticity changes from an oblate to prolate quantum dot via spherical shape, both the fine energy levels and the dipole moment in wurtzite structure of a CdSe quantum dot change linearly for ellipticity. In contrast, CdTe quantum dots were found to show a level crossing between the bright and dark exciton states with a significant change of the dipole moment due to the cubic structure. Shape ellipticity dependence of the optical nonlinearities in CdTe and CdSe nanocrystal quantum dots was also calculated by using semiconductor Bloch equations. For a spherical shape quantum dot, only $1^L$ dominates the optical nonlinearities in a CdSe quantum dot, but both $1^U$ and $0^U$ contribute in a CdTe quantum dot. As excitation pulse area becomes strong (${\sim}{\pi}$), the optical nonlinearities of both CdSe and CdTe quantum dots are mainly governed by absorption saturation. However, in the case of a prolate CdTe quantum dot, the real part of the nonlinear refractive index becomes relatively significant.

치매 환자를 위한 지능형 안전강화 시스템 설계 (Design of a Smart Safety Enforcement System for Patients with Dementia)

  • 피경준;이경미;민홍
    • 한국인터넷방송통신학회논문지
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    • 제20권6호
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    • pp.59-64
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    • 2020
  • 최근 노인 인구가 급격하게 증가하면서 의료시설 내외에서 환자의 안전을 모니터링하는 시스템에 대한 요구가 증가하고 있다. 센서 및 정보통신기술의 발달로 치매 환자를 위한 다양한 모니터링 시스템이 제안되고 있지만 치매 환자에게 부착되는 장치에 의존하여 단편적인 기능을 제공하는 것에 그치고 있다. 본 논문에서는 환자의 상태를 모니터링하는 스마트 기기에서부터 사용자 편의적인 UI/UX, 병원정보시스템 연동까지 포함하는 통합시스템을 설계한다. 제안된 시스템을 통해서 의료진과 보호자는 환자의 상태와 관련된 정보를 실시간으로 전달받을 수 있으며 실내외에서도 치매 환자의 위치를 추적할 수 있다.

새로운 5,6-dihydro-2-trifluoromethyl-1,4-oxathiincarboxanilide 유도체의 항균활성에 미치는 치환-phenylcarbamoyl group의 영향 (Influence of substituted phenylcarbamoyl group on the fungicidal activites of a new 5,6-dihydro-2-trifluoromethyl-1,4-oxathiincarboxanilide derivatives)

  • 성낙도;유성재;남기달;장기혁;한호규
    • 농약과학회지
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    • 제2권3호
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    • pp.64-69
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    • 1998
  • 기질(S) 화합물로 30종의 5,6-dihydro-2-trifluoromethyl-1,4-oxathiin carboxanilide 유도체들을 합성하고 벼 잎집무늬 마름병균(Rhizoctonia solani)과 밀 붉은 녹병균(Puccinia recondita)에 대한 항균활성(in vivo) 값($pI_{50}$)을 측정하였다. (S)는 잘록병균보다 밀 붉은녹병균에 대하여 보다 큰 항균활성을 나타내었으며 두 종의 균에 대하여 3-methoxy, 11, 3-iso-propyloxy, 13 및 3-iso-propyl 치환체, 25가 제일 큰 활성을 보였다. 그리고 치환(X)-phenylcarbamoyl group의 변화에 따른 물리-화학 파라미터와 항균활성($pI_{50}$)으로부터 구조-활성관계(SAR)를 검토 한 결과, 벼 잎집무늬 마름병균에 대하여는 공명효과에 따른 전자밀게(R<0)의 소수성이 큰(${\pi}>0$) m-alkyl 치환기(X)가, 그리고 밀 붉은녹병균에 대하여는 분자 분극율(Sp.Pol.)과 분자의 음하전(ABSQ<0)을 위시하여 HOMO에너지(e.v.)가 클수록(HOMO<0) 높은 항균활성을 나타내었다. 또한, 전하-조절 반응에 의한 수용체-(S)간의 상호작용과 높은 활성발현 조건들이 검토되었다.

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염화 포름산 알킬의 구조와 반응성. 할로겐화 이온 교환반응에 대한 분자궤도론적 고찰 (Structure and Reactivity of Alkylchloroformates. MO Theoretical Interpretations on Halide Exchange Reaction)

  • 이본수;이익춘
    • 대한화학회지
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    • 제18권4호
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    • pp.223-238
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    • 1974
  • 염화포름산 알킬의 할로겐화 이온 교환반응을 반응속도론적으로 연구하고, 이의 전자 구조적 특성을 CNDO/2 MO계산으로 연구하였으며 이로부터 구조와 반응성 간의 관계를 논의하였다. 염화포름산 알킬의 에너지면에서의 가장 안정한 입체배치가 알킬기와 염소원자 사이가 서로 트랜스인 입체배치임을 알았으며, 결합주위의 회전장애가 {\pi}-전자 비편재화에 기인됨을 밝혔다. 염화포름산 알킬은 하전분리가 심한 극성물질이며, 이것이 카르보닐 산소와 알콕시 산소의 효과 및 염소의 효과에 기인됨을 밝혔다. 반응속도에 미치는 용매효과는 $(CH_3)_2CO>CH_3CN{\gg}MeOH$순으로 반응성이 감소되는 작용을 나타냈으며, 친핵성도는 양성자성 용매중에서 $I^->Br^->Cl^-$, 비양자성 용매 중에서 $Cl^->Br^->I^-$이었으며 알킬기의 기여는 $CH_3->C_2H_5->i-C_3H_7-$순이었다. 초기상태와 천이상태의 안정화 기여를 기초로 용매효과를 해석하였으며 초기상태 탈용매화의 특성으로 친핵성도를 논의하였다. 이 반응에 대하여 가장 유리한 메카니즘을 첨가-제거 메카니즘으로 제안하였다. 염화포름산 알킬의 반응성을 결정하는 구조적 요인은 하전, C-Cl 결합에 대하여 ${\alpha}^{\ast}$인 LUMO의 에너지준위 및 이 MO에서 C-Cl결합의 반결합세기임을 밝혔다.

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기-액 계면에서 Palmitic Acid 단분자막에 대한 pH, 알칼리토금속 이온의 영향 및 Hexadecanol 분자와의 섞임성 (pH, Alkaline Earth Metal Ion Effects and Miscibility with Hexadecanol on the Monolayer of Palmitic Acid at the Air-Water Interface)

  • 정종재;서병일;이해원;주민영
    • 대한화학회지
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    • 제37권3호
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    • pp.294-301
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    • 1993
  • 기-액 계면에서 Palmitic acid(PA) 단분자막의 ${\pi}$-A(surface pressure-area) 등온선 변화는 pH가 높을수록 가용화로 인하여 단위분자면적(${\AA}^2$/molecule)이 낮은 쪽으로 이동되었다. 바탕용액속에 Mg$^{2+}$, Ca$^{2+}$ 및 Ba$^{2+}$ 이온들을 각각 첨가했을 때 PA 분자는 압축되는 현상을 보였으며 이 효과는 이온의 농도 증가와 더불어 증가하였다. Langmuir-blodgett(LB) 다층막으로 IR 분광분석을 한 결과, PA는 이들이온과 각각 Mg, Ca, Ba-Palmitate 착물을 형성한다는 것을 알 수 있었다. 알칼리토금속 이온들에 의한 PA의 압축효과는 pH 8에서 Ca$^{2+}$ > Ba$^{2+}$ > Mg$^{2+}$ 순으로 나타났으며 Mg$^{2+}$ 을 제외하고는 원자번호 증가에 따라 감소되었다. 반면, 중성인 초순수 물에서는 Ba$^{2+}$ > Ca$^{2+}$ > Mg$^{2+}$ 순으로 나타났으며 이 현상은 원자번호가 낮아짐에 따라 감소하였다. 단분자막 상에서 PA와 HD(hexadecanol), 2성분계의 섞임성은 초순수 물인 계인 경우는 섞임성이 좋았으며 pH 8인 계의 경우는 섞임성이 나쁨을 알 수 있었다.

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