Molecular dynamics simulation of condensed-phase chiral molecular propellers.
Molecular dynamics simulation of condensed-phase chiral molecular propellers.
复制标题
凝聚相手性分子推进器的分子动力学模拟。
DOI：
10.1021/jp101066t
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
Hiroshi Yokoyama
中科院分区：
文献类型：
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作者：
M. Yoneya;Y. Tabe;Hiroshi Yokoyama
在跨单层气流下对轴向手性液晶（LC）单层进行了分子动力学模拟。在分子水平上分析了单层手性液晶分子沿其长分子轴的旋转动力学。我们发现了流动驱动的分子旋转方向和分子手性之间以及旋转方向和跨单层流动方向之间的精确对应关系。旋转方向与所提出的手性分子推进器模型中的预期完全一致（Tabe, Y.；Yokoyama, H. Nat. Mater. 2003, 2, 806）。在我们研究的四种跨单层气体中，我们发现氩气在驱动手性分子推进器方面效率最高，而氦气效率最低。
Molecular dynamics simulations were performed for an axial-chiral liquid crystalline (LC) monolayer under trans-monolayer gas flow. The rotational dynamics of the monolayer chiral LC molecule along its long-molecular axis were analyzed at the molecular level. We found a precise correspondence between the flow-driven molecular rotation direction and molecular chirality as well as between the rotation direction and the trans-monolayer flow direction. The rotational direction exactly corresponded to what was expected in the proposed chiral molecular propeller model (Tabe, Y.; Yokoyama, H. Nat. Mater. 2003, 2, 806). Among the four trans-monolayer gas species we investigated, we found argon to be the most efficient at driving the chiral molecular propeller and helium the least efficient.