The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions
The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions
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2021 年发布等离子体化学和反应的 Quantemol 数据库 (QDB)
DOI：
10.1088/1361-6595/ac907e
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发表时间：
2022
影响因子：
3.8
通讯作者：
Bogaerts, Annemie
中科院分区：
文献类型：
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作者：
Tennyson, Jonathan;Mohr, Sebastian;Hanicinec, M.;Dzarasova, Anna;Smith, Carrick;Waddington, Sarah;Liu, Bingqing;Alves, Luís L.;Bartschat, Klaus;Bogaerts, Annemie
Quantemol 数据库 (QDB) 提供对等离子体模型很重要的过程横截面和速率；考虑重粒子碰撞（化学反应）和电子碰撞过程。当前版本的 QDB 包含 2485 个不同物种之间的 28 917 个过程的数据以及表面过程的数据。这些数据可通过网络界面获取，也可以使用应用程序界面直接传送到等离子体模型；数据格式适合直接输入各种流行的等离子体建模代码，包括 HPEM、COMSOL、ChemKIN、CFD-ACE+ 和 VisGlow。 QDB 提供现成的组装等离子体化学物质以及构建定制化学物质的能力。该数据库还提供了电子动力学的玻尔兹曼求解器和零维模型。介绍了这些进展、涉及 O 2、Ar/NF 3、Ar/NF 3/O 2 和 He/H 2 O/O 2 化学物质的用例以及未来的计划。
The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFD-ACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zero-dimensional model. Thesedevelopments, use cases involving O 2, Ar/NF 3, Ar/NF 3/O 2, and He/H 2 O/O 2 chemistries, and plans for the future are presented.