Modeling of Nanocomposites Reinforced With Carbon Nanoplatelets Using Molecular Dynamics and Finite Element Analysis
Modeling of Nanocomposites Reinforced With Carbon Nanoplatelets Using Molecular Dynamics and Finite Element Analysis
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使用分子动力学和有限元分析对碳纳米片增强的纳米复合材料进行建模
DOI：
10.1088/0953-4075/39/11/005
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
Sampath T Kumar
中科院分区：
文献类型：
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作者：
V. Swamy;Sampath T Kumar
设计了分子振动激发的数值模拟，并用于将普通分子的计算模型激发成基态电子态中规定的纯正常振动模式，具有变化的可控能量含量。这种能量的重新分配（非混沌或不可逆的IVR）内的孤立的，自由的分子，然后跟随时间，以确定模式之间的耦合强度。这项工作是由于需要预测星际空间中的分子在被光子吸收或与自由基反应激发后的红外光谱的一般特征而引发的。结果发现，从一个纯粹的正常模式IVR是非常“限制”确实在一个模式量子的能量含量左右。然而，由于这是增加，或当激发是本地化的，我们的方法使我们能够隔离，描述和量化一些有趣的现象，已知的化学家和非线性力学，但很难证明实验：频率拖曳，锁模或淬火或，仍然，不稳定性附近的潜在表面交叉，第一步广义混沌的能量含量每模式增加。
A numerical simulation of vibrational excitation of molecules was devised and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controllable energy content. The redistribution of this energy (either non-chaotic or irreversible IVR) within the isolated, free molecule is then followed in time with a view to determining the coupling strength between modes. This work was triggered by the need to predict the general characters of the infrared spectra to be expected from molecules in interstellar space, after being excited by photon absorption or reaction with a radical. It is found that IVR from a pure normal mode is very'restricted'indeed at energy contents of one mode quantum or so. However, as this is increased, or when the excitation is localized, our approach allows us to isolate, describe and quantify a number of interesting phenomena, known to chemists and in nonlinear mechanics, but difficult to demonstrate experimentally: frequency dragging, mode locking or quenching or, still, instability near a potential surface crossing, the first step to generalized chaos as the energy content per mode is increased.