• 한국연소학회:학술대회논문집
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• 한국연소학회 2012년도 제45회 KOSCO SYMPOSIUM 초록집
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• pp.141-143
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• 2012

The present study is aiming at numerically analyze the soot formation processes coupled with gas reaction mechanism in turbulent non-premixed and partially premixed flames. In order to realistically represent turbulence-chemistry interactions with detailed chemical kinetics and soot formation behaviour related to the turbulent non-premixed and partially premixed flames, the transient flamelet[1] and flamelet based level-set approach[2] are coupled with soot formation based on the two equation model [3] and DQMOM (Direct Quadrature Method of Moment)[4].

• 한국연소학회:학술대회논문집
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• 한국연소학회 2006년도 제32회 KOSCO SYMPOSIUM 논문집
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• pp.205-212
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• 2006

Three-dimensional numerical study was carried out for the investigation of the detonation wave structures propagating in tubes. Fluid dynamics equations and conservation equation of reaction progress variable were analyzed by a MUSCL-type TVD scheme and four stage Runge-Kutta time integration. Chemical reaction was modeled by using a simplified one-step irreversible kinetics model. The variable gas properties between unburned and burned states were considered by using variable specific heat ratio formulation. The unsteady computational results in three-dimension show the detailed mechanisms of rectangular and diagonal mode of detonation wave instabilities resulting same cell length but different cell width in smoked-foil record. The results for the small reaction constant shows the spinning mode of three-dimensional detonation wave dynamics, which was rarely observed in the previous numerical simulation of the detonation waves.

• 한국가시화정보학회:학술대회논문집
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• 한국가시화정보학회 2004년도 춘계학술대회 논문집
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• pp.29-36
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• 2004

A numerical study is carried out on the detonation wave propagation through a T-shaped flame tube, which represents a crucial part of the combustion wave ignition (CWI) system aimed for simultaneous ignition of multiple combustion chambers by delivering detonation waves. The formulation includes the Euler equations and an induction-parameter model. The reaction rate is treated based on a chemical kinetics database obtained from a detailed chemistry mechanism. A second-order implicit time integration and a third-order TVD algorithm are Implemented to solve the theoretical model numerically. A total of more than two-million grid points are used to provide direct insight into the dynamics of the detonation wave. Several important phenomena including detonation wave propagation, degeneration, and re-initiation are carefully examined. Information obtained can be effectively used to facilitate the design and optimization of the flame tubes of CWI systems.

• 한국자동차공학회논문집
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• 제19권6호
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• pp.46-52
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• 2011

Homogeneous charge compression ignition (HCCI) is the best concept able to provide low NOx and PM in diesel engine emissions. This new alternative combustion process is mainly controlled by chemical kinetics in comparison with the conventional combustion in internal combustion engine. However, HCCI engine's operation have an excessive rate of pressure rising during the combustion process. In this study, stratification condition of EGR exhaust gases was used to reduce the pressure rising during the combustion process in HCCI engine. Also, combustion characteristics and emissions characteristics were investigated using the detailed diesel surrogate reaction mechanism.

• 한국추진공학회:학술대회논문집
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• 한국추진공학회 2008년 영문 학술대회
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• pp.597-601
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• 2008

Three-dimensional structures of detonation wave propagating in circular tube were investigated. Inviscid fluid dynamics equations coupled with a conservation equation of reaction progress variable were analyzed by a MUSCL-type TVD scheme and four stage Runge-Kutta time integration. Variable-$\gamma$ formulation was used to account for the variable properties between unburned and burned states and the chemical reaction was modeled by using a simplified one-step irreversible kinetics model. The computational code was parallelized based on domain decomposition technique using MPI-II message passing library. The computations were carried out using a home made Windows based PC cluster having 160 AMD AthloxXP and Athlon64 processor. The computational domain consisted of through a roundshaped tube with wall conditions. As an initial condition, analytical ZND solution was distributed over the computational domain with disturbances. The disturbances has circumferential large gradient. The unsteady computational results in three-dimension show the detailed mechanisms of multi-cell mode of detonation wave instabilities resulting diamond shape in smoked-foil record.

• 대한화학회지
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• 제33권2호
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• pp.168-176
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• 1989

화학 레이저 모델의 이론적 연구를 화학 반응속도론, gain 과정과 유도 방출과정을 고려하여 수행하였다. 우선 F+$H_2$비 연쇄반응 HF 화학 레이저를 진동준위가 v = 3 까지 pumping되는 것으로 생각하고 관련된 rate equation을 풀어서 출력을 산출하였다. 여기서 조화진동자를 가정한 계산과 비조화성 보정을 해준 계산결과의 비교로부터 그 차이가 거의 없음을 확인하였다. 또한 여러가지 온도와 초기농도를 택하여 산출되는 laser 축력의 변화를 검토하였다. 그리고 $H_2$+$F_2$ 연쇄반응 HF 화학 레이저에 관한 비교적 단순한 model simulation을 수행하였다. 이 계산 결과는 이미 보고된 상당히 복잡한 계산결과와 비교하여 만족할 정도이었다.

• Bulletin of the Korean Chemical Society
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• 제34권5호
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• pp.1401-1406
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• 2013

This study tested the feasibility of observing H/D exchange of intact protein by top-down electron capture dissociation (ECD) mass spectrometry for the investigation of protein structure. Ubiquitin is selected as a model system. Local structural information was obtained from the deuteration levels of c and $z^{\cdot}$ ions generated from ECD. Our results showed that ${\alpha}$-helix region has the lowest deuteration level and the C-terminal fraction containing a highly mobile tail has the highest deuteration level, which correlates well with previous X-Ray and HDX/NMR analyses. We studied site-specific H/D exchange kinetics by monitoring H/D exchange rate of several structural motives of ubiquitin. Two hydrogen bonded ${\beta}$-strands showed similar HDX rates. However, the outer ${\beta}$-strand always has higher deuteration level than the inner ${\beta}$-strand. The HDX rate of the turn structure (residues 8-11) is lower than that of ${\beta}$-strands (residues 1-7 and residues 12-17) it connects. Although isotopic distribution gets broader after H/D exchange which results in a limited number of backbone cleavage sites detected, our results demonstrate that this method can provide valuable detailed structural information of proteins. This approach should also be suitable for the structural investigation of other unknown proteins, protein conformational changes, as well as protein-protein interactions and dynamics.

• Bulletin of the Korean Chemical Society
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• 제17권9호
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• pp.808-813
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• 1996

To explore protein folding mechanism, we simulated a folding pathway in a simplified 3×3×3 cubic lattice. In the lattice folding Monte Carlo simulations, each of the 28 possible native packing pairs that exist in the native conformation was used as a conformational restraint. The native packing restraints in the lattice model could be considered as a disulfide linkage restraint in a real protein. The results suggest that proteins denatured with a small disulfide loop can, but not always, fold faster than proteins without any disulfide linkage and than proteins with a larger disulfide loop. The results also suggest that there is a rough correlation between loop size of the native packing restraint and folding time. That is, the order of native residue-residue packing interaction in protein folding is likely dependent on the residue-residue distance in primary sequence. The strength of monomer-monomer pairwise interaction is not important in the determination of the packing order in lattice folding. From the folding simulations of five strong folding lattice sequences, it was also found that the context encoded in the primary sequence, which we do not yet clearly understand, plays more crucial role in the determination of detailed folding kinetics. Our restrained lattice model approach would provide a useful strategy to the future protein folding experiments by suggesting a protein engineering for the fast or slow folding research.

• 한국광물학회지
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• 제25권4호
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• pp.283-293
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• 2012

지구가 마그마 바다 상태에서 현재의 층상화된 내부 구조로 분화되는 진화과정의 체계적인 이해를 위하여 규산염 용융체와 같은 비정질 산화물의 결정화과정 메커니즘 규명이 필요하다. 이를 위하여 결정화 과정에서 수반하는 용융체의 원자구조 변화를 실험적으로 측정하여 결정화 과정을 정량적으로 정립할 수 있다. 본 연구에서는 고상 핵자기 공명 분광분석(NMR)을 이용하여 졸겔법으로 합성한 비정질 알루미나($Al_2O_3$)의 온도-가열 시간 변화에 따른 원자구조 변화로부터, 비정질-결정질 상전이 과정을 원자 단위에서 규명하였다. 비정질 $Al_2O_3$의 $^{27}Al$ 3QMAS NMR 실험 결과 다량의 배위수 4, 5의 알루미늄($^{[4,5]}Al$)과 소량의 배위수 6인 알루미늄($^{[6]}Al$)이 명확히 구분되어 관찰되었고, 973 K와 1,073 K에서 각각 가열시간을 증가시킬수록 배위수 5인 알루미늄($^{[5]}Al$)이 감소하였다. 본 연구에서는 $^{[5]}Al$의 분율을 결정화의 지표로 이용하여 $^{27}Al$ 3QMAS NMR 결과를 정량 분석하였다. 분석을 통해 점진적인 원자구조의 변화로 관찰되는 비정질 산화물의 상전이 과정이 결정화 혹은 비정질 내 구조적 무질서도의 변화와 같은 복합적인 단계로 구성될 수 있음을 확인하였다. 이러한 연구 결과는 다양한 자연계의 다성분계 규산염 용융체 결정화 과정 및 마그마 바다의 분화와 지구의 화학적 진화에 대한 원자 단위의 이해증진에 도움을 줄 것이다.

• 한국연소학회지
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• 제8권4호
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• pp.9-14
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• 2003

High temperature air combustion technology has been utilized by using preheated air over 1100 K and excessive exhaust gas recirculation. Numerical analysis was performed to investigate the combustion characteristics with high temperature deficient oxygen air combustion by adopting a counterflow as a model problem accounting for detailed chemical kinetics. Methane($CH_4$) was used as a test fuel and calculated oxidizer conditions were low temperature high oxygen (300K, $X_{O2}=0.21$) and high temperature low oxygen (1300K, $X_{O2}=0.04$) conditions. The latter case showed that the flame temperature is lower than the former case and its profile showed monotonic decrease from oxidizer to fuel side, without having local maximum flame temperature at high stretch rate. Also, heat release rate was one order lower and it has one peak profile because of low oxygen concentration and heat release rate integral is almost same for stretch rate. High temperature low oxygen air combustion shows low NO emission characteristics.