太赫兹电磁波调控甲烷水合物分解

图 1  (a) 太赫兹加速分解甲烷水合物的概念图, 其中蓝色基底为甲烷水合物晶体, 红色和白色小球为甲烷分子中的碳和氢原子, 笼状物为包裹甲烷的水分子, 其中黄色小球为水中的氧原子. (b) 上图为模拟的初始构型, 其中绿线左侧为笼型甲烷水合物, 右侧为高温融解后的甲烷和水, 聚集的蓝色部分为甲烷气体, 周围红色为水分子; 中图为260 K温度下NVT平衡200 ns后甲烷水合物的状态, 其中交界部分已经出现成核的现象, 同时聚集的甲烷分子散开, 有继续成核的趋势; 下图为260 K温度下施加特定频率的太赫兹电磁刺激后, 甲烷水合物的状态, 大部分原有的甲烷水合物已经分解, 并且有进一步分解的趋势

Fig. 1.  (a) Conceptual graph describing terahertz wave accelerated decomposition of methane hydrate, where the blue substrate is methane hydrate crystals, the red and white balls are the carbon and hydrogen atoms, and the clathrate is the water molecules enveloping the methane. (b) Above: Initial simulated configuration. The left side of the green line is caged methane hydrate, while the right side is methane and water mixture after high temperature melting. The blue cluster therein is the methane gas, surrounded by water molecules (in red). Middle: State of methane hydrate after the NVT equilibration for 200 ns at a temperature of 260 K. The nucleation has occurred in the interface, and the initially gathered methane molecules have partly diffused and are expected to form more nucleation. Bottom: State of methane hydrate after a specific terahertz electromagnetic (THz-EM) stimulation at 260 K. Most of the original methane hydrate has been decomposed and developed into a methane cluster.