| CO2与水表面相互作用的分子动力学模拟 |
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| 引用本文： | 邢元明,杨磊,管玉平. CO2与水表面相互作用的分子动力学模拟[J]. 兰州大学学报(自然科学版), 2012, 0(1): 108-112 |
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| 作者姓名： | 邢元明 杨磊 管玉平 |
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| 作者单位： | 中国科学院南海海洋研究所热带海洋环境国家重点实验室;中国科学院研究生院;中国科学院近代物理研究所 |
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| 基金项目： | 中国科学院知识创新工程项目(KZCX2-YW-Q11-02);国家自然科学基金项目(91026005) |
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| 摘 要： | 采用分子动力学模拟方法,研究了CO2分子与水表面的相互作用,发现CO2分子会被水的表面束缚一段时间,给出了CO2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CO2作用的影响有限.所得结果对于深入认识海气间CO2的传输机制有一定的指导意义.
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| 关 键 词： | 二氧化碳 水表面 分子动力学模拟 |
Molecular dynamic simulation of the interaction between CO2 and the water surface |
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| XING Yuan-ming,YANG Lei,GUAN Yu-ping. Molecular dynamic simulation of the interaction between CO2 and the water surface[J]. Journal of Lanzhou University(Natural Science), 2012, 0(1): 108-112 |
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| Authors: | XING Yuan-ming YANG Lei GUAN Yu-ping |
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| Affiliation: | 1.State Key Laboratory of Tropical Oceanography,South China Sea Institute of Oceanology, Chinese Academy of Sciences,Guangzhou 510301,China 2.Graduate University of Chinese Academy of Sciences,Beijing 100049,China 3.Institute of Modern Physics,Chinese Academy of Sciences,Lanzhou 730000,China |
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| Abstract: | 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. |
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| Keywords: | CO2 air-water interface molecular dynamic simulation |
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