Modeling Differential Mobility from First Principles

根据第一原理对差异化流动性进行建模

• 批准号: 449651261
• 负责人: Dr. Alexander Haack
• 金额: --
• 依托单位: Institut für Grundlagen der Elektrotechnik und Messtechnik
• 依托单位国家: 德国
• 项目类别: WBP Fellowship
• 财政年份: 2020
• 资助国家: 德国
• 起止时间: 2019-12-31 至 2022-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/449651261?language=en
• 关键词: Modeling; Differential; Mobility; First; Principles

This research project will deal with the speed with which ions can move through a gas when dragged by an electrical field - in dependence of the ion itself, the composition of the gas and the electrical field strength. The field dependence of the so called ion mobility is used in Differential Mobility Spectrometry (DMS), a tool in analytical chemistry, to separate complex mixtures of analyte molecules. A fundamental understanding of the processes leading to separation is of great interest.Preceding work (in particular J. Am. Soc. Mass Spectrom. 30, 2711 (2019)) already revealed important parameters: The interaction between the ion and the background gas shows a characteristic field dependence. Additionally, the background gas particles can bind to the ion (clustering). The portion of bound/unbound ions is then again a field dependent quantity. Using elaborate calculations, implementing these effects, we were able to qualitatively reproduce experimental data. This already improved our fundamental understanding of differential mobility. However, because we introduced many simplifications and assumptions, a quantitative agreement was not yet achieved.It is the goal of this project to study these simplifications in greater detail and, if possible, replace them by more elaborate methods. With this, a quantitative prediction capability is aimed to achieve. In particular, we will 1) develop a better model for the description of the cluster portion, 2) consider the dynamics of the processes for fast varying fields (as applied in DMS) and 3) expand our model to more complicated, but widely used analyte molecules such as peptide or proteins.This will not only increase the fundamental understanding of the processes happening and will thus help to interpret experimental data, not yet understood; but it is also a goal to develop a tool, people can use to to design their experiments for the task given. Consequently, a program will be developed and distributed in the community.

该研究项目将处理离子在被电场拖动时通过气体移动的速度 - 取决于离子本身，气体的组成和电场强度。所谓的离子迁移率的场依赖性用于分析化学的差异迁移率（DMS），用于分离分析物分子的复杂混合物。对导致分离的过程的基本理解引起了人们的极大兴趣。预言工作（特别是J. Am。Soc。Massepsprom。30，2711（2019）（2019））已经揭示了重要参数：离子与背景气体之间的相互作用显示了一个特征领域的依赖性。另外，背景气体颗粒可以与离子（聚类）结合。然后，绑定/未绑定离子的部分再次为字段依赖数量。使用详细的计算，实施这些效果，我们能够定性地再现实验数据。这已经提高了我们对差异流动性的基本理解。但是，由于我们引入了许多简化和假设，因此尚未达成定量协议。该项目的目的是更详细地研究这些简化，并在可能的情况下以更精细的方法替换它们。这样，定量预测能力的目的是实现。特别是，我们将1）开发一个更好的模型来描述集群部分，2）考虑快速不同领域的过程的动力学（如在DMS中所应用）和3）将我们的模型扩展到更复杂但广泛使用的分析物分子（如肽或蛋白质），因此不仅会增加对过程的理解，因此不仅可以将其研究;但是，这也是开发工具的目标，人们可以用来为所提供的任务设计实验。因此，将在社区中制定和分发一个程序。