N과 AlN 시트에 다양한 기체(CO_x, NO_x, SO_x)의 흡착에 관한 이론 연구

김성현,김백진,신창호,김승준,Kim, Sung-Hyun,Kim, Baek-Jin,Shin, Chang-Ho,Kim, Seung-Joon 대한화학회 2017 대한화학회지 Vol.61 No.1

본 연구는 그래핀과 유사한 2차원 붕소-질소(BN)와 알루미늄-질소(AlN) 시트에 여러 대기 유해 가스($CO_x$, $NO_x$, $SO_x$)가 흡착될 때의 구조적 특징과 결합에너지를 밀도 범함수 이론(DFT)과 MP2 방법을 사용하여 연구하였다. 분자 구조는 $B3LYP/6-31G^{**}$와 $CAM-B3LYP/6-31G^{**}$이론 수준에서 최적화하고, 진동 주파수를 계산하여 열역학적으로 가장 안정한 분자 구조를 확인하였다. 결합에너지는 $MP2/6-31G^{**}$ 이론 수준에서 한 점(single point) 에너지를 계산하고, 영점 진동에너지(ZPVE)와 바탕집합 중첩에러(BSSE)를 모두 보정하였다. BN 시트에 가스의 흡착은 모두 물리흡착으로 예측되었으며, AlN 시트에 대한 가스 흡착은 $CO_x$나 $NO_x$에 대해서는 물리흡착이 그리고 $SO_x$에 대해서는 화학 흡착이 일어날 것으로 예측되었다. The adsorption of various atmospheric harmful gases ($CO_x$, $NO_x$, $SO_x$) on graphene-like boron nitride(BN) and aluminum nitride(AlN) sheets was theoretically investigated using density functional theory (DFT) and MP2 methods. The structures were fully optimized at the $B3LYP/6-31G^{**}$ and $CAM-B3LYP/6-31G^{**}$ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The MP2 single-point binding energies were computed at the $CAM-B3LYP/6-31G^{**}$ optimized geometries. Also the zero-point vibrational energy (ZPVE) and 50%-basis set superposition error (BSSE) corrections were included. The adsorptions of gases on the BN sheet were predicted to be a physisorption process and the adsorptions of gases on the AlN sheet were predicted to be a physisorption process for $CO_x$ and $NO_x$ but to be a chemisorption process for $SO_x$.

치주치료 후 구강 내 Volatile Sulfur Compounds(VSC)의 변화

김성현,채경준,정의원,김창성,최성호,조규성,채중규,김종관,방은경,Kim, Sung-Hyun,Chae, Gyeong-Jun,Jung, Ui-Won,Kim, Chang-Sung,Choi, Seong-Ho,Cho, Kyoo-Sung,Chai, Jung-Kyu,Kim, Chong-Kwan,Bang, Eun-Gyeong 대한치주과학회 2006 Journal of Periodontal & Implant Science Vol.36 No.3

Oral malodor may cause a significant social or psychological handicap to those suffering from it. Oral malodor has been correlated with the concentration of volatile sulfur compounds (VSC) produced in the oral cavity. Specific bacteria identified in the production of VSC have been reported and many of these bacteria are commonly suspected periodontal pathogens. The aim of this study was to estimate the change of the VSC concentration after periodontal treatment, Twenty subjects with probing depth $(PD)\;{\geq}5mm$ (experimental group) and 20 subjects with PD<5mm (control group) participated. VSC concentration measurement was made with gas chromatography. VSC concentration was measured at pre-treatment, 2 weeks after scaling and 1 month after periodontal treatment(root planning and flap operation). Maximum probing depth and bleeding on probing(BOP) were also examed at pretreatment and 1 month after periodontal treatment, The conclusions were as follow: 1. In the experimental group VSC concentration and CH3SH/H2S ratio were higher than control group. (p<0.05) 2. Both VSC concentration and CH3SH/H2S ratio showed decrease after periodontal treatment, But only CH3SH/H2S ratio after 1 month periodontal treatment was statistically significantly different from pre-treatment. (p<0.05) 3. CH3SH/H2S ratio tended to be on increase according to maximum probing depth and bleeding on probing. Periodontal disease could be a factor that caused oral malodor and oral malodor could be decreased after periodontal treatment.

풀러렌-물 클러스터의 상호작용에 대한 양자 역학적 이론 연구

김성현,신창호,김지선,강소영,김승준,Kim, Sung-Hyun,Shin, Chang-Ho,Kim, Ji-Sun,Kang, So-Yung,Kim, Seung-Joon 대한화학회 2015 대한화학회지 Vol.59 No.1

풀러렌(fullerene)의 내부에 캡슐화될 수 있는 물 분자의 수와 물 분자들이 증가함에 따라 풀러렌의 안정적인 구조에 미치는 영향을 조사하기 위해 밀도 범함수 이론(density functional theory, DFT)을 이용하여 풀러렌-물 클러스터$(H_2O)_n@C_{60}$, (n=1-10)의 구조 변화에 따른 열역학적 안정성 및 결합에너지를 계산하였다. 각각의 구조들에 대해서 여러 이론 수준에서 최적화하였으며 진동주파수를 계산하여 가장 안정한 구조를 조사하고 IR 스펙트럼을 예측하였다. 또한 풀러렌 내의 물 분자 수가 증가함에 따른 수소결합의 세기 변화를 순수한 물 클러스터$(H_2O)_n$, (n=1-6)의 수소결합과 비교 분석하였다. The density functional theory (DFT) calculations on $(H_2O)_n@C_{60}$, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between $(H_2O)_n$ and $(H_2O)_n@C_{60}$, (n=1-10) clusters.

골절 방지 시스템의 개발을 위한 낙상 시뮬레이션과 충격 흡수 시스템에 관한 연구

김성현,김동욱,김남균,Kim, S.H.,Kim, D.W.,Kim, N.G. 대한의용생체공학회 2010 의공학회지 Vol.31 No.6

The social activities of the elderly have been increasing as our society progresses toward an aging society. As their activities are increased, the occurrence of falls that could lead to fractures are increased. Falls are serious health hazards to the elderly and we need more thorough understanding of falls including the progress of falls and the impact area in various fall directions. Many of the traditional methods of falls research dealt with voluntary falls by younger subject since older subject can easily get fracture from voluntary falls. So, it has been difficult to get exact data about falls of the elderly. Here, we tried to capture the characteristics of the movements of major joints using three dimensional motion capture system during falls experiments using a moving mattress that can safely induce unexpected falls. Healthy younger subjects participated in the actual falls experiment and the moving mattress was actuated by a pneumatic system. The kinematic parameters such as velocities of major segments were imported to a computer simulation environment and falls to hard surfaces were simulated in a computational environment using a realistic human model of aged persons. The simulation was able to give approximations to contact forces which can occur during actual falls. And we designed impact absorption system to reduce the impact during falls. We can adapt this system to fracture prevention system that we are going to study.

상폐(傷肺)에 의(依)한 비출혈(鼻出血)의 문헌적(文獻的) 고찰(考察)

김성현,Kim, Sung-Hyun 대한한방내과학회 1991 大韓韓方內科學會誌 Vol.12 No.1

It has been known that the nosebleeding is a king hemorrhage occured to be damaged yang-rak (陽略) & lung. the results obtained were as follows; 1. The cause of nosebleeding were divided internal external, these were lung-heat(肺實熱), wind-heat(風熱), dry-heat(煥熱), wind-cold(風寒), summer-heat(暑熱), and those were transporting of Liver-fire(肝火犯肺), Liver-kidney-fire(肝腎陰虛熱傷肺), Stomach-fire(胃火熾盛), Heart-fire(心火千肺). 2. The treatment of external ; Chungpaesulyul(淸肺泄熱), Yanghyuljihyul(凉血止血), Sanpungchungyul(散風淸熱), Jaeumchungjo(滋陰淸煥). 3. The treatment of internal ; Chungkansahwa(淸肝瀉火), Yanghuljihyul(凉血止血), Jayumganghwa(滋陰降火), Chunguysahwa(淸胃瀉火). The cause of nosebleeding was almost heat (fire), and the treatment were Sanpyo(散表) & Chungri(淸裏).

음식물(飮食物)에 의(依)하여 발생(發生)되는 해수(咳嗽)에 대(對)한 문헌적(文獻的) 고찰(考察)

김성현,이준무,한상환,Kim, Sung-Hyun,Lee, Jun-Mu,Han, Sang-Whan 대한한방내과학회 1991 大韓韓方內科學會誌 Vol.12 No.2

This study has been carried out to investigate the cause and symptom of coughing made of foods and wine by referring to 43 literatures. The results were obtained as follows; 1. The factor causing Sik Juk Su ( 食積嗽 ) is Dam Yeum ( 痰飮 ) made from mistaking meals. 2. Excepted Sik Juk Su ( 食積嗽 ), Coughing made of foods and wine are Bi Hae ( 脾咳 ), Uey Hae ( 胃咳 ), Dam Su ( 痰嗽 ). Ju Su ( 酒嗽 ). Han Su (寒嗽). 3. The symptom of Sik Juk Su ( 食積嗽 ) is as follows. pale-looking cough in early morning pain of right sub-ribs body tired low appetite body fever vomitting acid 4. Excepted Sik Juk Su ( 食積嗽 ), the symptom of Coughing made of foods and wine are simulanted of Sik Juk Su ( 食積嗽 ).

순천만 갈대근권 토양으로부터 얻은 PAH 분해세균의 특성 분석

김성현,강성미,오계현,김승일,윤병준,강형일,Kim Sung-Hyun,Kang Sung-Mi,Oh Kye-Heon,Kim Seung-Il,Yoon Byoung-Jun,Kahng Hyung-Yeel 한국미생물학회 2005 미생물학회지 Vol.41 No.3

This study was accomplished in order to collect fundamental data on microbial roles in recycling process of reed rhizosphere. Sunchon bay, which is considered as one of the marsh and mud environments severely affected by human activities such agriculture and fisheries, was selected as a model place. In our initial efforts, two bacterial consortia were obtained by enrichment culture using PAH mixtures containing anthracene, naphthalene, phenanthrene and pyrene as the sources of carbon and energy, and four pure bacteria capable of rapid degradation of PAH were isolated from them. Four strains designated as SCB1, SCB2, SCB6, and SCB7 revealed by morphological, physiological and molecular analyses were identified as Burkholderia anthina, Alcaligenes sp., Achromobacter xylosoxidans., and Pseudomonas putida, respectively with over $99{\%}$ confidence. Notably, Burkholderia anthina SCB1 and Alcaligenes sp. SCB2 were found to utilize anthracene and pyrene more quickly than naphthalene and phenanthrene, whereas Achromobacter xylosoxidans SCB6 and Pseudomonas putida SCB7 exhibited similar growth and degradation patterns except for pyrene. These facts suggest that the rhizosphere microorganisms capable of PAH degradation might be used to clean up the contamination sites with polycyclic aromatic hydrocarbons. 본 연구는 농업과 어업, 그리고 생태체험과 같은 인간들의 활동으로 인하여 상당히 영향을 받는 갯벌환경 중의 하나인 순천만을 모델장소로 갈대의 환경정화 기능에 있어 근권에 분포하는 미생물의 역할에 대한 기초 자료를 얻고자 수행하였다. 우선, 순천만의 갈대근권 토양을 시료로하고 anthracene, naphthalene, phenanthrene, pyrene 등이 첨가된 다환성 방향족 화합물(polycyclic aromatic hydrocarbons; PAH)을 탄소원 및 에너지원으로 하는 농화 배양을 통하여 두 개의 consortium을 획득하였다. 두 consortium으로부터 순수 분리된 우수한 PAH분해능을 갖는 4개의 균주(SCB1, SCB2, SCB6,그리고 SCB7)를 형태 및 생리학적 특성과 16S rRNA유전자서열을 기초로 분석한 결과 각 균주는 $99{\%}$ 이상의 신뢰도로 Burkholderia sp., Aicaligenes sp., Achromobacter sp., and Pseudomonas sp.로 동정되었다. 주목할 만한 점은 Burkholderia sp. SCB1과 Alcaligenes sp. SCB2는 naphthalene이나 phenanthrene보다 훨씬 안정되어 있는 구조의 anthracene이나 pyrene에서 더 빠른 성장률과 기질 분해율을 나타내는 것으로 밝혀졌다. 반면,Achromobacter sp. SCB6와 Pseudomonas sp. SCB7은 pyrene을 제외한 다른 시험기질에 대하여 유사한 성장 및 분해패턴을 나타내었다. 이러한 결과는 주요한 염습지 식물중의 하나인 갈대의 근권에서 살아가는 이들 PAH 분해 균주들이 PAH와 같은 물질로 오염된 근권 환경의 정화작용에 중요한 역할을 할 수 있음을 제시해 주었다.

In situ Structural Investigation of Iron Phthalocyanine Monolayer Adsorbed on Electrode Surface by X-ray Absorption Fine Structure

김성현,강광훈,Kim, Seong Hyeon,Toshiaki Ohta,Gang, Gwang Hun Korean Chemical Society 2000 Bulletin of the Korean Chemical Society Vol.21 No.6

Structural changes of an iron phthalocyanine (FePC) monolayer induced by adsorption and externally applied potential on high area carbon surface have been investigated in situ by iron K-edge X-ray absorption fine structure (XAFS) in 0.5 M $H_2S0_4.$ Fine structures shown in the X-ray absorption near edge structure (XANES) for microcrystalline FePC decreased upon adsorption and further diminished under electrochemical conditions. Fe(II)PC(-2) showed a 1s ${\rightarrow}$ 4p transition as poorly resolved shoulder to the main absorption edge rather than a distinct peak and a weak 1s ${\rightarrow}$ 3d transition. The absorption edge position measured at half maximum was shifted from 7121.8 eV for Fe(lI)PC(-2) to 7124.8 eV for $[Fe(III)PC(-2)]^+$ as well as the 1s ${\rightarrow}$ 3d pre-edge peak being slightly enhanced. However, essentially no absorption edge shift was observed by the 1-electron reduction of Fe(Il)PC(-2), indicating that the species formed is $[Fe(II)PC(-3)]^-$. Structural parameters were obtained by analyzing extended X-ray absorption fine structure (EXAFS) oscillations with theoretical phases and amplitudes calculated from FEFF 6.01 using multiple-scattering theory. When applied to the powder FePC, the average iron-to-phthalocyanine nitrogen distance, d(Fe-$N_p$) and the coordination number were found to be 1.933 $\AA$ and 3.2, respectively, and these values are the same, within experimental error, as those reported ( $1.927\AA$ and 4). Virtually no structural changes were found upon adsorption except for the increased Debye-Wailer factor of $0.005\AA^2$ from $0.003\AA^2.$ Oxidation of Fe(II)PC(-2) to $[Fe(III)PC(-2)]^+$ yielded an increased d(Fe-Np) (1 $.98\AA)$ and Debye-Wailer factor $(0.005\AA^2).$ The formation of $[Fe(II)PC(-3)]^-$, however, produced a shorter d(Fe-$N_p$) of $1.91\AA$ the same as that of crystalline FePC within experimental error, and about the same DebyeWaller $factor(0.006\AA^2)$.

디지털 방사선 흉부영상의 영상개선과 임상평가

김성현,서태석,최보영,이형구,Kim, Sung-Hyun,Suh, Tae-Suk,Choe, Bo-Young,Lee, Hyoung-Koo 한국의학물리학회 2008 의학물리 Vol.19 No.3

본 연구의 목적은 디지털 방사선 흉부영상의 개선을 위한 영상처리방법을 제안하고 임상적 유용성을 평가하는 것이다. 흉부영상의 edge를 보존하면서 산란성 노이즈 제거를 위한 비선형의 반복 필터가 고안되었다. 영상의 다이나믹 레인지 (dynamic_range)의 조절이 이루어 졌으며, 해부학적 영역과 주변픽셀과의 호환성을 바탕으로 적응적 영상증강이 이루어졌다. 종격동 영역에서의 영상증강과 더불어, 폐 영역에서의 혈관조직, 기관지, 폐 조직 등이 적절하게 증강되었다. 3명의 판독의에 의한 임상평가가 이루어 졌으며, PA 영상에서는 11개, 그리고 Lateral 영상에서는 9개의 해부학적 영역이 면밀하게 관찰되었다. 각각 100장의 영상들이 ITU (International Telecommunication Union) recommendation 500에 따라 평가되어졌으며, 그 결과는 good과 adequate중간인 3.4의 평균치를 보였다. 이는 제안한 영상처리의 임상적 유용성이 최소한 양호함 이상의 가치가 있음을 의미한다. 유용한 해부학적 정보의 손실을 방지하기 위해, 영상표시장치와 인간의 인지계를 고려하면서 영상개선이 이루어졌다. 디지털 방사선기기의 등장으로 진단의 정확성을 향상시키기 위한 지속적인 영상 개선연구가 필요하다. The aim of this study is to suggest the method for image enhancement of digital chest radiograph and evaluate clinically the quality of the resultant image. A nonlinear iterative filter was developed in order to reduce quantum noise preserving edge. Dynamic range was adjusted and adaptive image enhancement was performed based on the property of anatomic region and the degree of compatibility with neighboring pixels. The lung fields were enhanced appropriately to visualize effectively vascular tissue, bronchus and lung tissue with the desired mediastinum enhancement. Clinic evaluation was performed by three radiologists with at least 8 years experience. The anatomic regions of 11 in PA and 9 in Lateral were observed carefully in each 100 radiographs according to ITU (International Telecommunication Union) recommendation 500 protocol. The result showed the mean 3.4 between good and adequate. This means that the clinical utility of the image quality is enough. In this study, image enhancement was carried out considering image display device and human perceptual system to prevent the loss of useful anatomic information. In order to increase the diagnostic accuracy in digital radiograph, the continuous study on image enhancement is needed.

HMX/LLM-116 공결정의 고에너지 특성에 관한 이론 연구

김성현,고유미,신창호,김승준,Kim, Sung-Hyun,Ko, Yoo-Mi,Shin, Chang-Ho,Kim, Seung-Joon 대한화학회 2016 대한화학회지 Vol.60 No.1

폭발성능이 높은 HMX와 폭발성능은 떨어지지만 안정성이 높은 LLM-116의 분자복합체인 HMX/LLM-116 공결정(cocrystal)의 폭발 속도, 폭발 압력 그리고 열역학적 안정성에 대하여 이론적으로 연구하였다. 각 분자 구조는 B3LYP/cc-pVTZ 수준까지 최적화 하였으며 가장 약한 방아쇠 결합(trigger bond)과 클러스터에 대한 결합에너지를 계산 하여 열역학적 안정성을 확인하였다. 보다 정확한 에너지를 계산하기 위해 MP2 이론 수준에서 한 점(single point) 에너지를 계산하였으며, monte carlo integration 계산을 통해 밀도를 계산 하였다. 엔탈피는 CBS-Q 이론 수준에서 계산하였으며, 폭발 속도와 폭발 압력은 Kamlet-Jacobs 방정식을 이용하여 계산하였다. The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.