水合物谱学特性的第一性原理模拟

First-principles Simulation of Hydrate Spectral Characteristics

天然气水合物是由水和小气体分子在低温、高压条件下形成的非化学计量性笼型结晶化合物,具有分布广泛、能量密度高、埋藏浅、洁净等特点,有望成为未来理想的新能源。可燃冰矿藏中气体成分非常复杂,通过谱学分析对水合物样品成分进行指认具有重要意义。主要通过第一性原理计算阐述水合物成核过程中的相互作用机制,并与拉曼谱学手段检测结果建立关联。通过理论和实验的结合,从微观上解释水合物的形成机制,为水合物资源的开发利用提供重要的理论参考。

Natural gas hydrate is a non-stoichiometric cage-type crystalline compound formed by water and small gas molecules under low temperature and high pressure.It has the characteristics of wide distribution,high energy density,shallow burial and clean,and is expected to become an ideal new energy in the future.The gas composition in combustible ice deposits is very complex.It is important to identify the composition of hydrate samples through spectral analysis.The interaction mechanism in the process of hydrate nucleation was mainly described through first-principles calculation,and the correlation was established with the results of Raman spectroscopy.Through the combination of theory and experiment,the formation mechanism of hydrate was explained from the micro level,which provided important theoretical reference for the development and utilization of hydrate resources.