Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond
Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond
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DOI：
10.1039/c0cp01661f
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发表时间：
2011-01-01
影响因子：
3.3
通讯作者：
Doltsinis, Nikos L.
中科院分区：
文献类型：
--
作者：
Boeckmann, Marcus;Marx, Dominik;Doltsinis, Nikos L.
软（生物）材料的宏观功能往往是由量子力学事件触发的，这些事件在空间和时间上都是高度局域的。为了得到最终的宏观可观察现象，需要在时间和长度尺度上跨越许多数量级。在本文中，我们首先介绍了一系列不同尺度的模拟方法，以及在它们之间建立桥梁的理论方法。然后，我们概述了一种开发自适应多尺度模拟方法的策略，该方法通过从头算分子动力学（QM），经典（力场）分子动力学（MM）和粗粒度（CG）模拟技术将量子连接到介观水平。考虑到多种光活性材料，我们将我们的方法应用于包含偶氮苯光开关的液晶中的光诱导相变的原型测试案例。
The macroscopic functionality of soft (bio-) materials is often triggered by quantum-mechanical events which are highly local in space and time. In order to arrive at the resulting macroscopically observable phenomena, many orders of magnitude need to be bridged on both the time and the length scale. In the present paper, we first introduce a range of simulation methods at different scales as well as theoretical approaches to form bridges between them. We then outline a strategy to develop an adaptive multiscale simulation approach which connects the quantum to the mesoscopic level by bringing together ab initio molecular dynamics (QM), classical (force field) molecular dynamics (MM), and coarse grained (CG) simulation techniques. With a multitude of photoactive materials in mind, we apply our methodology to a prototypical test case-light-induced phase transitions in a liquid crystal containing the azobenzene photoswitch.