光合聚集体中中尺度激子扩散的形式精确模拟
Formally Exact Simulations of Mesoscale Exciton Diffusion in a Photosynthetic Aggregate
摘要：
植物和细菌的光合装置将原子级精确的色素-蛋白质复合物与动态膜结构相结合，以控制10-100 nm长度尺度上的能量传递。最近，合成材料已整合光合天线蛋白质，以提高激子的运输，虽然在这些生物杂化材料的激发态动力学的人工包装的影响仍然不清楚。在这里，我们使用自适应纯态层次（adHOPS）对具有一系列堆积密度的集光复合物2（LH 2）的人工聚集体内的激发能转移进行形式上精确的模拟。我们发现，LH 2聚集体支持一个显着的激子扩散长度范围从100 nm的生物堆积密度到300 nm的dendritic包装以前建议在人工聚集体。这些计算的空前规模也强调了adHOPS在现实分子材料中模拟激发态过程的效率。
英文摘要：
The photosynthetic apparatus of plants and bacteria combine atomically precise pigment-protein complexes with dynamic membrane architectures to control energy transfer on the 10-100 nm length scales. Recently, synthetic materials have integrated photosynthetic antennae proteins to enhance exciton transport, though the influence of artificial packing on the excited-state dynamics in these biohybrid materials remains unclear. Here, we use the adaptive Hierarchy of Pure States (adHOPS) to perform a formally exact simulation of excitation energy transfer within artificial aggregates of light harvesting complex 2 (LH2) with a range of packing densities. We find that LH2 aggregates support a remarkable exciton diffusion length ranging from 100 nm at a biological packing density to 300 nm at the densest packing previously suggested in an artificial aggregate. The unprecedented scale of these calculations also underscores the efficiency with which adHOPS simulates excited-state processes in realistic molecular materials.
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