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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aqueous solvation of N-2, O-2, O-3, OH, H2O, HO2, and H2O2
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Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aqueous solvation of N-2, O-2, O-3, OH, H2O, HO2, and H2O2

机译：空气/水界面处与大气相关的气体的吸附：N-2，O-2，O-3，OH，H2O，HO2和H2O2的水溶剂化的自由能曲线

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摘要

Free energy profiles associated with moving atmospheric gases or radicals across the air/water interface were calculated as potentials of mean force by classical molecular dynamics simulations. With the employed force field, the experimental hydration free energies are satisfactorily reproduced. The main finding is that both hydrophobic gases (nitrogen, oxygen, and ozone) and hydrophilic species (hydroxyl radical, hydroperoxy radical, or hydrogen peroxide) have a free energy minimum at the air/water interface. As a consequence, it is inferred that atmospheric gases, with the exception of water vapor, exhibit enhanced concentrations at surfaces of aqueous aerosols. This has important implications for understanding heterogeneous chemical processes in the troposphere.
机译：通过经典的分子动力学模拟，将与通过空气/水界面移动的大气中的气体或自由基相关的自由能曲线计算为平均力的势能。利用所施加的力场，令人满意地再现了实验水合自由能。主要发现是疏水性气体（氮气，氧气和臭氧）和亲水性物种（羟基自由基，氢过氧自由基或过氧化氢）在空气/水界面处的自由能最小。结果，推断除了水蒸气之外，大气气体在水性气溶胶表面上显示出更高的浓度。这对理解对流层中的异质化学过程具有重要意义。

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