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CDS&E: Orientational High and Low Field Ion Mobility Calculator with Gas Accommodation

CDS

基本信息

批准号：
1904879
负责人：
Carlos Larriba Andaluz
金额：
$ 35.37万
依托单位：
Indiana University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2019
资助国家：
美国
起止时间：
2019-07-01 至 2023-06-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1904879&HistoricalAwards=false
关键词：
CDS&amp Orientational Low Field Ion

项目摘要

With support from the Chemical Measurement and Imaging program in the Chemistry Division, Professor Carlos Larriba-Andaluz at Indiana University-Purdue University in Indianapolis is working to improve our fundamental understanding of the principles of Ion Mobility Spectrometry (IMS), a technique that separates charged molecules through differences in their geometrical and electronic structure in the gas phase. This technique is utilized in a wide range of applications, such as airport security, health research, and environmental sciences. The Larriba-Andaluz group seeks to improve the performance of this important analysis tool by bridging the gap between classical assumptions and the influence of previously neglected secondary effects that are now known to have consequential impact on the performance of modern instruments. The impact of the research is enhanced through dissemination of user-friendly IMS software. An ancillary goal is expanding understanding of chemistry by outreach both to mechanical engineering students and to K-12 students. The outreach efforts especially seek to engage women and minorities, encouraging their participation in science and engineering.IMS is becoming an integral part of modern mass spectrometry (MS). This has resulted in important advances in IMS instrumentation with improved resolution, transmission, and sensitivity. Despite these advances, there has not been a parallel improvement in understanding the underlying theory. The problem is challenging, because IMS separates analytes based on size over charge, where the size is an intricate combination of gas parameters, forces applied and potential interactions between ion and buffer gas. As IMS instruments reach resolving powers of several hundreds, the existing simplified theory will often prove inadequate. By means of relaxing Chapman and Cowling's first collision integral theory, Professor Larriba-Andaluz and his team are 1) evaluating the effect of high field to density ratios, permanent dipole moments, and preferred orientations; 2) addressing the elastic/diffuse inelastic nature of the impingement-reemission collision theory through the coupling of quantum mechanics (QM) and molecular dynamics(MD) to kinetic theory; and 3) assessing collision cross section (CCS) modification due to ion structure compaction in the gas phase. The aims are to 1) improve existing theoretical knowledge in the free molecular regime through relaxation of linearization of the momentum transfer equations; 2) study momentum exchange upon impingement, thereby improving understanding of how energy exchange occurs at the molecular level; and 3) close the existing gap between novel existing IMS systems and the theoretical understanding of how separation occurs in them. Free dissemination of the algorithms developed should spur development of new calculations, leading to better optimization and development of instrumentation, and the emergence of new applications in imaging for complex samples.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在化学系化学测量和成像项目的支持下，位于印第安纳波利斯的印第安纳州普渡大学的卡洛斯·拉里巴-安达卢西亚教授正在努力提高我们对离子迁移谱（IMS）原理的基本理解，IMS是一种通过气相中带电分子的几何和电子结构差异来分离带电分子的技术。该技术被广泛应用于机场安全、健康研究和环境科学等领域。Larriba-Andaluz小组试图通过弥合经典假设与以前被忽视的次级效应之间的差距来提高这一重要分析工具的性能，而现在已知次级效应对现代仪器的性能具有重要影响。通过传播方便用户的国际监测系统软件，加强了研究的影响。一个辅助目标是通过推广到机械工程专业的学生和K-12学生来扩大对化学的理解。外展工作特别寻求妇女和少数民族的参与，鼓励他们参与科学和工程。IMS正在成为现代质谱（MS）的一个组成部分。这导致了IMS仪器的重要进步，提高了分辨率，传输和灵敏度。尽管取得了这些进展，但在理解基本理论方面并没有取得相应的进展。该问题具有挑战性，因为IMS基于尺寸相对于电荷分离分析物，其中尺寸是气体参数、施加的力以及离子和缓冲气体之间的潜在相互作用的复杂组合。随着国际监测系统仪器达到几百的分辨能力，现有的简化理论往往被证明是不够的。Larriba-Andaluz教授和他的团队通过放宽Chapman和Cowling的第一碰撞积分理论，1）评估高场密度比、永久偶极矩和择优取向的影响：2）通过量子力学（QM）和分子动力学（MD）与动力学理论的耦合来解决碰撞-再发射碰撞理论的弹性/扩散非弹性性质;以及3）评估由于气相中的离子结构压缩而引起的碰撞截面（CCS）修改。其目的是：1）通过放松动量传递方程的线性化，改善自由分子状态下的现有理论知识; 2）研究碰撞时的动量交换，从而提高对分子水平上如何发生能量交换的理解; 3）缩小现有新型IMS系统与理论上如何理解分离之间的差距。自由传播的算法开发应刺激新的计算的发展，导致更好的优化和仪器的开发，并出现新的应用程序在成像复杂的samples.This奖项反映了NSF的法定使命，并已被认为是值得的支持，通过评估使用基金会的智力价值和更广泛的影响审查标准。

项目成果

期刊论文数量（13）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Ion Mobility Mass Spectrometry uncovers guest‐induced distortions in a supramolecular organometallic metallosquare

离子淌度质谱法揭示了超分子有机金属金属方阵中客体引起的畸变

DOI：
10.1002/ange.202100914
发表时间：
2021
期刊：
Angewandte Chemie
影响因子：
0
作者：
Peris, Eduardo Victor;Vicent, Cristian;Martinez-Agramunt, Victor;Gandhi, Viraj;Larriba-Andaluz, Carlos;Gusev, Dmitri
通讯作者：
Gusev, Dmitri

A critical review of the two-temperature theory and the derivation of matrix elements. High field ion mobility and energy calculation for all-atom structures in light gases using a 12-6-4 potential

对双温度理论和矩阵元素推导的批判性回顾。

DOI：
10.1016/j.talo.2023.100191
发表时间：
2023
期刊：
Talanta Open
影响因子：
0
作者：
Gandhi, Viraj D.;Hua, Leyan;Chen, Xuemeng;Latif, Mohsen;Larriba-Andaluz, Carlos
通讯作者：
Larriba-Andaluz, Carlos

Predicting ion mobility as a function of the electric field for small ions in light gases

预测轻气体中小离子的离子迁移率与电场的关系