CO_2与水表面相互作用的分子动力学模拟

Molecular dynamic simulation of the interaction between CO_2 and the water surface

采用分子动力学模拟方法,研究了CO_2分子与水表面的相互作用,发现CO_2分子会被水的表面束缚一段时间,给出了CO_2在水气界面两侧的概率分布以及平均束缚时间和浓度等随温度的变化趋势,还估算得出风对水气界面与CO_2作用的影响有限.所得结果对于深入认识海气间CO_2的传输机制有一定的指导意义.

Molecular dynamic simulations were carried out to investigate the interaction between CO2 molecules and the water interface. The simulated results reveal that the CO2 molecules would be bounded by the water surface for a period of time. The changing trend of superficial probability distribution, average bounded time and concentration at the interface with temperature were given. At the same time, it was concluded that the contribution of wind to the interaction of water surface and CO2 molecules is limited. All the results are significant for better understanding the mechanism of air-sea CO2 exchange at the air-sea interface.