[논문]국부분자배향의 탄소 미세기공 구조에 대한 질소의 흡착 특성

서양곤

doi:10.7464/ksct.2022.28.3.249

국부분자배향의 탄소 미세기공 구조에 대한 질소의 흡착 특성
Adsorption Characteristics of Nitrogen in Carbonaceous Micropore Structures with Local Molecular Orientation 원문보기

청정기술 = Clean technology, v.28 no.3, 2022년, pp.249 - 257

초록
AI-Helper

Grand canonical Monte Carlo 전산모사 방법에 의하여 77.16 K에서 국부분자배향 모델을 가지는 나노 기공 탄소 흡착제에 대한 질소의 평형 흡착량을 계산하였다. 국부분자배향 모델은 일정한 공간을 가지는 규칙적인 격자에 동일한 크기를 배열하였다. 국부분자배향 영역의 연속적인 평면의 직교(out-of-plane)의 제거에 의해 미세기공을 도입하였고, 기본구조단위의 기울임을 통해 기울어진 기공을 도입하였다. 이런 기공 구조는 틈새형 기공 구조보다 나노기공을 가지는 탄소계 흡착제의 흡착 연구에 보다 현실적인 모델이 된다. 또한 이들 기공 구조에 대해 기공도, 표면적 그리고 제한된 비선형 최적화 기법을 활용하여 기공크기분포에 구하였다. 또한 참고 자료로써 틈새형 기공에서의 등온 평형흡착량도 계산하였다. 틈새형 기공에서는 질소분자의 5배 이상의 기공에서 hysteresis 루프가 관찰되었고, 모세관 응축과 응축의 역과정인 증발이 한 압력에서 한 번에 일어났다. 국부분자배향 기공모델에서는 질소분자의 크기의 6배 큰 기공에서 기저 슬립면, armchair 슬립면 그리고 상호연결된 채널에서 각각 세 가지 연속적인 응축이 관찰되었다. 탈착 과정의 hysteresis 루프에서는 단일 또는 두 압력에서 응축의 반대인 증발이 관찰되었다.

Abstract ▼ AI-Helper

The adsorption equilibria of nitrogen on a region of nanoporous carbonaceous adsorbent with local molecular orientation (LMO) were calculated by grand canonical Monte Carlo simulation at 77.16 K. Regions of LMO of identical size were arranged on a regular lattice with uniform spacing. Microporosity was predominately introduced to the model by removing successive out-of-plane domains from the regions of LMO and tilting pores were generated by tilting the basic structure units. This pore structure is a more realistic model than slit-shaped pores for studying adsorption in nanoporous carbon adsorbents. Their porosities, surface areas, and pore size distributions according to constrained nonlinear optimization were also reported. The adsorption in slit shaped pores was also reported for reference. In the slit shaped pores, a clear hysteresis loop was observed in pores of greater than 5 times the nitrogen molecule size, and in capillary condensation and reverse condensation, evaporation occurred immediately at one pressure. In the LMO pore model, three series of local condensations at the basal slip plane, armchair slip plane and interconnected channel were observed during adsorption at pore sizes greater than about 6 times the nitrogen molecular size. In the hysteresis loop, on the other hand, evaporation occurred at one or two pressures during desorption.

주제어

표/그림 (10)

그림 Figure 1. A hierarchical view of the structure of an activated carbon. The basic structure (a), a region of local molecular orientation of identical are arranged on a regular lattice without micropore (b) and tilt pores with micropores (c). The size of the carbon has been reduced to make it easier to see.
그림 Figure 2. Two-dimensional representation of the different definitions for a pore. Inaccessible pore (dash-dotted line) is define pore consisting the center line of innermost carbon atoms. As a probe atom is moved across the pore surface of carbon atoms, its edge traces the reentrant pore or Connolly surface (solid line), while its center traces the accessible pore (dashed line)..
그림 Figure 3. Schematic depiction of computing the pore size distribution in carbon structures. P represents the point at which the pore size is measured, and the dotted circles are the various spheres that can be constructed through point P without overlapping the wall atoms. The circle in bold represents the largest one can impose into structure while still enclosing point P, and diameter D of this circle is defined as the pore size.
그림 Figure 4. Calculated pore size and cumulative distribution of the slit pore and LMO models. Dashed lines represent cumulative distributions.
표 Table 1. LMO pore models used in this work and the predicted physical propertie.
그림 Figure 5. Calculated adsorption isotherms of nitrogen in slit pores. Filled symbols and solid lines represent adsorption process. Open symbols and dashed lines represent desorption process. Square: 10.5 Å; Circle: 14.0 Å, Up-triangle: 17. 5 Å; Diamond: 21.0 Å; Pentagon: 28.0 Å as pore width.
그림 Figure 6. Snapshots of nitrogen in slit pore with 21.0 Å pore size at 0.10 bar (a) and 0.11 bar (b).
그림 Figure 7. Calculated adsorption isotherms of nitrogen in nonpore model of LMO. Filled symbols and solid lines represent adsorption process. Open symbols and dashed lines represent desorption process. Square: LMO1_1; Circle: LMO1_2, Up-triangle: LMO1_3.
그림 Figure 9. Snapshots of nitrogen in LMO1_NP pore at 0.2 bar (a), 0.4 bar (b) 0.5 bar (c) and 0.6 bar (d).
그림 Figure 8. Calculated adsorption isotherms of nitrogen in 21.0 Å of LMO as mesopore width. Filled symbols and solid lines represent adsorption process. Open symbols and dashed lines represent desorption process. Square: LMO1_NP; Circle: LMO1_MP, Up-triangle: LMO_TP.

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