碳氢化合物在极端压力和温度条件下的拉曼光谱：第一性原理研究
Raman spectra of hydrocarbons under extreme conditions of pressure and temperature: a first-principles study
摘要：
碳氢化合物在地球深部的含碳流体和在极端压力（P）-温度（T）条件下的冰巨行星中非常重要。拉曼光谱是研究碳氢化合物化学形态的有力工具;然而，在极端条件下解释拉曼数据具有挑战性。在这里，我们进行了从头算分子动力学模拟结合现代偏振理论计算拉曼光谱的甲烷，乙烷和丙烷高达48 GPa和2000 K。我们的方法包括非谐温度效应。我们研究了压力和温度对拉曼谱带的影响，并确定了C-C和C-C-C键的特征拉曼模式。我们的结果可能有助于解释在极端P-T条件下碳氢化合物的原位拉曼数据，对理解地球内部的深层碳循环和冰巨行星的组成具有重要意义。
英文摘要：
Hydrocarbons are of great importance in carbon-bearing fluids in deep Earth and in ice giant planets at extreme pressure (P)-temperature (T) conditions. Raman spectroscopy is a powerful tool to study the chemical speciation of hydrocarbons; however, it is challenging to interpret Raman data at extreme conditions. Here, we performed ab initio molecular dynamics simulations coupled with the modern theory of polarization to calculate Raman spectra of methane, ethane, and propane up to 48 GPa and 2000 K. Our method includes anharmonic temperature effects. We studied the pressure and temperature effects on the Raman bands, and identified the characteristic Raman modes for the C-C and C-C-C bonds. Our result may help to interpret in-situ Raman data of hydrocarbons at extreme P-T conditions, with important implications for understanding the deep carbon cycle inside Earth and the compositions of ice giant planets.
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