• Korean Chemical Engineering Research
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• 제48권6호
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• pp.768-775
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• 2010

제올라이트(faujasite) 흡착제가 충진된 흡착탑에서 에탄/에틸렌 혼합가스의 흡착 동특성과 탈착제로 프로판을 이용한 치환탈착 시의 동특성을 실험 및 이론적으로 연구하였다. 물질수지와 에너지수지를 고려하고 다성분 흡착평형으로 이상흡착상 모델을 적용한 전산모사는 흡탈착 파과곡선 실험 결과를 잘 예측하였다. 흡착파과 시 에탄의 롤-엎은 흡착압력이 높고, 온도가 낮을수록 증가하였다. 에탄/에틸렌 혼합가스로 포화된 흡착탑으로 탈착제인 프로판을 주입하여 치환탈착할 때 탈착단계의 일정 시간 동안에 거의 100%에 가까운 에틸렌을 얻을 수 있었다. 탈착제의 흡착세기는 에틸렌의 탈착 및 재흡착 시에 큰 영향을 미치는 것으로 나타났다. 프로판 대신 흡착세기가 강한 이소부탄을 탈착제로 사용한 경우에 탈착단계 후 재흡착에서 에틸렌 흡착용량이 많이 감소하는 현상이 관찰되었다. 전산모사를 통하여 ${(q_s{\times}b)}_{C_2H_4}/{(q_s{\times}b)}_{C_3H_s}$의 비율이 0.83일 때, 즉 탈착제와 에틸렌이 거의 유사한 정도의 흡착세기를 가질 때 치환탈착공정의 성능이 우수하였다.

• Korean Chemical Engineering Research
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• 제46권6호
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• pp.1087-1094
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• 2008

본 연구는 활성탄을 사용한 n-hexane의 흡착공정에 있어서 분자수준에서 시작하여 공정단계에 이르는 다중규모 모사에 관하여 기술한다. 분자모사에서는 GCMC(Grand Canonical Monte Carlo) 방법을 이용하여 활성탄에서 n-hexane의 등온흡착식을 예측하고, 2차원 전산유체역학(CFD; Computational fluid dynamics) 모사를 통하여 흡착컬럼 내 유체흐름에 대한 수력학적 특성을 파악한다. 공정모사단계에서는 분자모사 및 유체역학 모사에서 각각 얻은 등온흡착식과 축방향 확산계수값을 이용하여 n-hexane의 용출곡선을 얻는다. 이러한 3단계 다중규모 모사기법을 활용하여 얻은 공정모사 결과는 펄스응답의 실험결과와 비교해볼 때, 온도와 유량변화에 따른 1차 모멘트(평균 체류시간)에 관하여 약 20% 미만의 오차범위에서 일치함을 확인할 수 있다. 이 결과로부터 분자수준에서 시작하는 다중규모 모사는 필요한 실험횟수를 줄이면서 흡착공정 개발을 가속화할 수 있는 가능성을 보여준다.

• Nuclear Engineering and Technology
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• 제54권11호
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• pp.4022-4029
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• 2022

We investigated the possibility of using graphene for control of hydrogen isotopes by exploring adsorption, reflection, and penetration of hydrogen isotopes on graphene using molecular dynamics. Reflection is the dominant interaction when hydrogen isotopes have low incident energy. Adsorption rates increase with increasing incident energy until 5 eV is reached. After 5 eV, adsorption rates decrease as incident energy increases. At incident energies greater than 5 eV, adsorption rates increase with the number of graphene layers. At low incident energies (<1 eV), no isotopic effects on interactions are observed since the predominant interaction is derived from the force of π electrons. Between 1 eV and 50 eV, heavier isotopes exhibit higher adsorption rates and lower reflection rates than lighter isotopes, due to the greater momentum of heavier isotopes. Adsorption rates are consistently higher when the incident angle of the impacting atoms is smaller between 0.5 eV and 5 eV. At higher energies (>5 eV), larger incident angles lead to higher reflection and lower penetration rates. At high incident energies (>5 eV), crumpled graphene has higher adsorption and lower penetration rates than wrinkled or unwrinkled graphene. The results obtained in this research study will be used to develop novel nanomaterials that can be employed for tritium control.

• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2006년도 춘계학술대회
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• pp.9-12
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• 2006

We performed molecular dynamics simulations on the conventional MOF, IRMOF-14 and the catenated MOF with two MOF chains, IRMOF13, to find out rational design and synthetic strategies toward efficient hydrogen storage materials. The molecular dynamics calculations were done using Universal force fields and the analysis of result was performed during the NVE dynamics after preliminary NVT dynamics at 77K. The results showed the density of adsorbed hydrogen molecules was increased in the various pores created by catenation of MOFs while the large amount of volume in conventional MOF was not effectively utilized to store hydrogen. Those calculation results commonly showed the proper control of pore si Be for hydrogen storage into MOF by catenation would be one of the efficient ways to increase hydrogen capacity of MOFs.

• 한국물환경학회지
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• 제26권2호
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• pp.332-342
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• 2010

A model has been developed to investigate in-river sediment and phosphorus dynamics. This advective-dispersive model is coupled with hydrodynamics and sediment transport submodels to simulate suspended sediment, total dissolved phosphorus, total phosphorus, and particulate phosphorus concentrations under unsteady flow conditions. It emphasizes sediment and phosphorus dynamics in unsteady flow conditions, in which the study differs from many previous solute transport studies, conducted in relatively steady flow conditions. The diffusion wave approaximation was employed for unsteady flow simulations. The first-order adsorption and linear adsorption isotherm model was used on the basis of the three-layered riverbed submodel with riverbed sediment exchange and erosion/deposition processes. Various numerical methods were tested to select a method that had minimal numerical dispersion under unsteady flow conditions. The responses of the model to the change of model parameter values were tested as well.

• 센서학회지
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• 제22권3호
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• pp.181-184
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• 2013

Highly ordered porous materials having mesopores in the walls of macropores showed improved adsorption dynamics results for VOC molecules, especially bulky molecules. These meso/macroporous mataerials were synthesized by the dual templating method, and mesopore and macropore size were controlled by adjusting the templates for each pore size regime. In the case of adsorption and desorption of small VOC molecules (toluene), although meso/macroporous MCM-41 with smaller mesopore size showed improved results, meso/macroporous SBA-15 with larger mesopore size was not improved regardless of the existence of macropores, since there was no limitation of movement through the larger mesopore. However, the adsorption dynamics of bulky VOC molecules (p-xylene) over meso/macroporous SBA-15 were drastically improved by increasing the macropore size.

• Advances in environmental research
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• 제7권1호
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• pp.29-37
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• 2018

A simple mathematical model for predicting fixed bed adsorption dynamics is described. The model is characterized by a linear adsorption isotherm and a linear driving force expression for mass transfer. Its analytic solution can be approximated with an algebraic equation in closed form which is easily evaluated by spreadsheet computation. To demonstrate one application of the fixed bed model, a previously published adsorption system is used as a case study in this work. The adsorption system examined here describes chromium breakthrough in a fixed bed adsorber packed with imidazole functionalized adsorbent particles and is characterized by a nonlinear adsorption isotherm. However, the equilibrium behavior of the fixed bed adsorber is in essence governed by a linear adsorption isotherm due to the use of a low influent chromium concentration. It is shown that chromium breakthrough is predicted reasonably well by the fixed bed model. The model's parameters can be easily extracted from independent batch experiments. The proposed modeling approach is very simple and rapid, and only Excel is used for computation.

• 한국진공학회지
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• 제14권2호
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• pp.97-102
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• 2005

제일원리 분자동역학 방법을 이용하여 Si(001) 표면에 NO 분자 흡착을 연구하였다. NO 분자가 Si(001)의 dimer축과 나란히 흡착될 경우에 50K에서도 분해가 일어났다. 이를 에너지 장벽으로 환산해 보면 0.006eV로서 거의 무시해도 좋을 정도이다 만일 NO 분자가 표면에 수직으로 들어오면 이웃에 있는 dimer에 걸쳐서 분해가 일어났다. 이 경우는 에너지 장벽은 0.08eV 정도였으며 여전히 낮은 수준이다. 분해가 된 산소분자는 dimer와 기판 사이의 backbend로 파고들어서 (에너지 장벽 0.007eV) 안정된 구조를 만들었다. 또 dimer에 나란히 흡착된 분자 상태의 경우는 N=Si_3$를 만들기도 하는데 속전자준위분광학(core level spectroscopy) 실험 결과와 일치한다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2000년도 제18회 학술발표회 논문개요집
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• pp.25-25
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• 2000

In this talk we discuss the dynamics of hydrogen on the Si(100)-2xl surface. At room temperature the sticking coefficient for molecular hydrogen on this surface is less than 10sup-12. However, hydrogen molecules desorbing from the surface do not have an excess of energy, suggesting at best a small barrier on the exit channel. These observations have led to speculation about the validity of detailed balance in this system. Here we show that this discrepancy can be explained by considering both the surface-molecule co-ordinate and that associated with the Si-Si dimer bond tiltangle. By preparing the surface dimers with a specific tiltangle we demonstrate that the barrier to adsorption is a function of this angle and that the sticking coefficient dramatically increase for certain angles. The adsorption-desopption dynamics can then be described in terms of a common potential energy hypersurface involving both of these co-ordinates. The implications of these observations are also discussed. The dynamics of adsorbed hydrogen atoms on the Si(100) surface is also described. Paired dangling bonds produced following recombinative hydrogen desorption are mobile at elevated temperatures. Pairs of dangling bonds are observed to dissociate, diffuse, and ultimately recombine. At sufficiently elevated temperatures dangling bond exchange reactions are observed. These data are analyzed in terms of an attractive zone and an effective binding interaction between dangling bonds. Insights that this provides into the nature of surface defects and the localized chemistry that occurs on this surface, are also discussed.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2005년도 제28회 학술발표회 초록집
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• pp.62-62
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• 2005