Laboratoire des Matériaux, Surfaces et Procédés pour la Catalyse (LMSPC, UMR 7515 CNRS/UdS), 25 rue Becquerel, 67087 Strasbourg Cedex 02, France.
Chemphyschem. 2010 Dec 17;11(18):3921-7. doi: 10.1002/cphc.201000629.
The adsorption of hydroxyacetone molecules at the surface of ice is investigated by means of flow-tube reactor measurements in the temperature range: 213-253 K. The number of molecules adsorbed per surface unit is conventionally plotted as a function of the absolute gas concentration of hydroxyacetone and is compared to that previously obtained for acetone and ethanol. The enthalpy of adsorption and the monolayer capacity at the ice surface are determined. In addition, molecular dynamics simulations are performed to support the experimental results. However, it is shown that the available interaction potential between hydroxyacetone and ice is not accurate enough to allow a robust detailed analysis of the adsorption process. Finally, a rapid estimation of the hydroxyacetone partitioning between the gas phase and ice shows that in the densest ice clouds, up to 29% of hydroxyacetone could be adsorbed on pure ice surfaces at 203 K.
通过在 213-253 K 的温度范围内使用流动管反应器测量,研究了羟基丙酮分子在冰表面的吸附。吸附的分子数与羟基丙酮的绝对气体浓度的关系通常被绘制成图,并与以前获得的丙酮和乙醇的数据进行了比较。确定了冰表面的吸附焓和单层容量。此外,还进行了分子动力学模拟以支持实验结果。然而,结果表明,现有的羟基丙酮与冰之间的相互作用势能不够准确,无法对吸附过程进行稳健的详细分析。最后,对气相和冰之间的羟基丙酮分配进行了快速估算,结果表明,在最密集的冰云中,在 203 K 时,高达 29%的羟基丙酮可以被纯冰表面吸附。