Scattering of N2 Molecules from Silica Surfaces: Effect of Polymorph and Surface Temperature

被引:4
|
作者
Rutigliano, Maria [1 ]
Pirani, Fernando [2 ,3 ]
机构
[1] CNR, ISTP Ist Sci Tecnol Plasmi, Via Amendola 122-D, I-70126 Bari, Italy
[2] Univ Perugia, Dipartimento Chim Biol & Biotecnol, Via Elce Sotto 8, I-06123 Perugia, Italy
[3] Univ Perugia, Dipartimento Ingn Civile & Ambientale, Via G Duranti 93, I-06125 Perugia, Italy
来源
MOLECULES | 2022年 / 27卷 / 21期
关键词
molecular dynamics simulations; long-range interactions; potential energy surface; surface processes; roto-vibrational distributions; reaction mechanism; INELASTIC ROTATIONAL SCATTERING; NITROGEN ADSORPTION; DYNAMICS; RECOMBINATION; SELECTIVITY; SIMULATION; OXYGEN; METHANE; MODELS;
D O I
10.3390/molecules27217445
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The inelastic scattering of N-2 molecules from silica surfaces, taken at 100 K, has been investigated by adopting a semiclassical collision model in conjunction with the appropriate treatment of the long-range interaction forces. Such forces promote the formation of the precursor state that controls all basic elementary processes occurring at the gas-surface interphase. The probabilities for the different elementary surface processes triggered by quartz are determined and compared with those recently obtained for another silica polymorph (cristobalite). In addition, the final roto-vibrational distributions of N-2 molecules undergoing inelastic scattering have been characterized. N-2 molecules, impinging on both considered surfaces in low-medium vibrational states, preserve the initial vibrational state, while those inelastically scattered are rotationally excited and translationally colder. The surface temperature effect, investigated by raising the temperature itself from 100 K up to 1000 K, emerges more sharply for the cristobalite polymorph, mainly for the molecules impinging in the ground roto-vibrational state and with low collision energies.
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页数:19
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