[논문]토도로카이트 내 Mg2+ 배위구조에 대한 고전분자동력학 연구

김주혁; 이진용; 권기덕

doi:10.9727/jmsk.2019.32.3.151

[국내논문] 토도로카이트 내 Mg2+ 배위구조에 대한 고전분자동력학 연구
A Classical Molecular Dynamics Study of the Mg2+ Coordination in Todorokite 원문보기

韓國鑛物學會誌 = Journal of the Mineralogical Society of Korea, v.32 no.3, 2019년, pp.151 - 162

김주혁 (강원대학교 자연과학대학 지질학과) , 이진용 (강원대학교 자연과학대학 지질학과) , 권기덕 (강원대학교 자연과학대학 지질학과)

초록
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토도로카이트(todorokite)는 $3{\times}3$ 망간 팔면체로 이루어진 상대적으로 큰 나노공극(nanopore)을 가지는 터널구조의 산화망간광물로 나노공극에 다양한 양이온 함유가 가능하기 때문에 금속이온 거동에 큰 역할을 할 수 있다. 주로 결정도가 낮고 다른 산화망간광물들과 함께 집합체로 발견되어 나노 공극 내부 양이온의 배위(coordination)구조는 실험만으로 여전히 규명하기 매우 어렵다. 이번 논문에서는 고전분자동력학(classical molecular dynamics, MD) 시뮬레이션을 이용하여 토도로카이트 터널에 함유된 $Mg^{2+}$ 이온의 배위구조에 대한 연구결과를 처음으로 소개한다. 기존 실험에서는 토도로카이트 내부에 함유된 $Mg^{2+}$가 공극의 중앙에 우세하게 자리한다고 알려져 있다. MD 시뮬레이션 결과, $Mg^{2+}$ 이온의 약 60 %가 나노공극의 중앙에 위치하지만, 약 40 %의 $Mg^{2+}$는 광물의 표면에 해당하는 공극의 코너에 위치하였다. 공극 중앙의 $Mg^{2+}$는 수용액에서처럼 물 분자와 6배위수를 보였다. 공극 코너의 $Mg^{2+}$ 역시 6배위수를 보였는데, 물 분자 이외에도 망간 팔면체 표면 산소와 배위를 보였다. $Mg^{2+}$ 이온의 동적 거동을 파악하기 위해 계산한 평균 제곱 변위(mean squared displacement) 결과에서는, 수용액 벌크(bulk) 상태에서 갖는 물 분자와 양이온의 동적 성질이 토도로카이트 1D 나노공극에서는 유지되지 못하고 잃어버리는 것을 확인할 수 있었다.

Abstract ▼ AI-Helper

Todorokite, a tunnel-structured manganese oxide, can contain cations within the relatively large nanopores created by the $3{\times}3$ Mn octahedra. Because todorokite is poorly crystalline and found as aggregates mixed with other phases of Mn oxides in nature, the coordination structure of cations in the nanopores is challenging to fully characterize in experiment. In the current article, we report the atomistic coordination structures of $Mg^{2+}$ ions in todorokite tunnel nanopores using the classical molecular dynamics (MD) simulations. In experiment, $Mg^{2+}$ is known to occupy the center of the nanopores. In our MD simulations, 60 % of $Mg^{2+}$ ions were located at the center of the nanopores; 40 % of the ions were found at the corners. All $Mg^{2+}$ located at the center formed the six-fold coordination with water molecules, just as the ion in bulk aqueous solution. $Mg^{2+}$ ions at the corners also formed the six-fold coordination with not only water molecules but also Mn octahedral surface oxygens. The mean squared displacements were calculated to examine the dynamic features of $Mg^{2+}$ ions in the one-dimensional (1D) nanopores. Our MD simulations indicate that the dynamic features of water molecules and the cations observed in bulk aqueous solution are lost in the 1D nanopores of todorokite.

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