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
Ion mobility has become a ubiquitous tool in many aspects of Analytical Chemistry due to its ability to separate compounds in the gas phase prior to feeding them to a Mass Spectrometer. To understand how this complex separation occurs, it is necessary to thoroughly explain the ion-gas interaction. I...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-08-01
|
| Series: | Talanta Open |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666831923000127 |
| _version_ | 1797811040936787968 |
|---|---|
| author | Viraj D. Gandhi Leyan Hua Xuemeng Chen Mohsen Latif Carlos Larriba-Andaluz |
| author_facet | Viraj D. Gandhi Leyan Hua Xuemeng Chen Mohsen Latif Carlos Larriba-Andaluz |
| author_sort | Viraj D. Gandhi |
| collection | DOAJ |
| description | Ion mobility has become a ubiquitous tool in many aspects of Analytical Chemistry due to its ability to separate compounds in the gas phase prior to feeding them to a Mass Spectrometer. To understand how this complex separation occurs, it is necessary to thoroughly explain the ion-gas interaction. In particular, this manuscript aims to describe the physics behind the collisions at high fields using the two-temperature approximation. The two-temperature theory has been recently employed to describe the mobility of polyatomic ions quite successfully and thus a proper account is warranted. A concise description is provided along with rigorous mathematical arguments behind its success at predicting the ion's drift velocity. Moreover, a thorough procedure for obtaining the equations (including the matrix elements) for higher-order mobility approximations is also provided with high detail, making this work suitable for beginners and experts in ion mobility. In particular, a discussion is brought forth on the choice of the base temperature and its relation to both the effective temperature and the drift velocity of the ion. A comparison between a 12-6-4 potential and the Maxwell model is made, pointing at the possible errors of using the Maxwell model for low- and high-field calculations. Using our in-house algorithm IMoS, successive approximations up to the fourth are tested against previous ones and against experimental results, showing both, asymptotic convergence, as well as a good agreement for monoatomic gases and small ions. |
| first_indexed | 2024-03-13T07:16:45Z |
| format | Article |
| id | doaj.art-1c361e8f25874a1098c393b71d425647 |
| institution | Directory Open Access Journal |
| issn | 2666-8319 |
| language | English |
| last_indexed | 2024-03-13T07:16:45Z |
| publishDate | 2023-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Talanta Open |
| spelling | doaj.art-1c361e8f25874a1098c393b71d4256472023-06-05T04:13:14ZengElsevierTalanta Open2666-83192023-08-017100191A 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 potentialViraj D. Gandhi0Leyan Hua1Xuemeng Chen2Mohsen Latif3Carlos Larriba-Andaluz4Department of Mechanical & Energy Engineering, Indiana University – Purdue University Indianapolis, SL 260, 723W. Michigan Street, Indianapolis, IN 46202, USA; Department of Mechanical Engineering, Purdue University, West Lafayette, USADepartment of Mechanical & Energy Engineering, Indiana University – Purdue University Indianapolis, SL 260, 723W. Michigan Street, Indianapolis, IN 46202, USADepartment of Mechanical & Energy Engineering, Indiana University – Purdue University Indianapolis, SL 260, 723W. Michigan Street, Indianapolis, IN 46202, USA; Faculty of Science and Technology, University of Tartu, Tartu, EstoniaDepartment of Mechanical & Energy Engineering, Indiana University – Purdue University Indianapolis, SL 260, 723W. Michigan Street, Indianapolis, IN 46202, USADepartment of Mechanical & Energy Engineering, Indiana University – Purdue University Indianapolis, SL 260, 723W. Michigan Street, Indianapolis, IN 46202, USA; Corresponding author.Ion mobility has become a ubiquitous tool in many aspects of Analytical Chemistry due to its ability to separate compounds in the gas phase prior to feeding them to a Mass Spectrometer. To understand how this complex separation occurs, it is necessary to thoroughly explain the ion-gas interaction. In particular, this manuscript aims to describe the physics behind the collisions at high fields using the two-temperature approximation. The two-temperature theory has been recently employed to describe the mobility of polyatomic ions quite successfully and thus a proper account is warranted. A concise description is provided along with rigorous mathematical arguments behind its success at predicting the ion's drift velocity. Moreover, a thorough procedure for obtaining the equations (including the matrix elements) for higher-order mobility approximations is also provided with high detail, making this work suitable for beginners and experts in ion mobility. In particular, a discussion is brought forth on the choice of the base temperature and its relation to both the effective temperature and the drift velocity of the ion. A comparison between a 12-6-4 potential and the Maxwell model is made, pointing at the possible errors of using the Maxwell model for low- and high-field calculations. Using our in-house algorithm IMoS, successive approximations up to the fourth are tested against previous ones and against experimental results, showing both, asymptotic convergence, as well as a good agreement for monoatomic gases and small ions.http://www.sciencedirect.com/science/article/pii/S2666831923000127Two-temperature theoryIon-mobilityHigh-fieldHigher-order approximationCollision cross section |
| spellingShingle | Viraj D. Gandhi Leyan Hua Xuemeng Chen Mohsen Latif Carlos Larriba-Andaluz 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 Talanta Open Two-temperature theory Ion-mobility High-field Higher-order approximation Collision cross section |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | Two-temperature theory Ion-mobility High-field Higher-order approximation Collision cross section |
| url | http://www.sciencedirect.com/science/article/pii/S2666831923000127 |
| work_keys_str_mv | AT virajdgandhi acriticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential AT leyanhua acriticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential AT xuemengchen acriticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential AT mohsenlatif acriticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential AT carloslarribaandaluz acriticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential AT virajdgandhi criticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential AT leyanhua criticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential AT xuemengchen criticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential AT mohsenlatif criticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential AT carloslarribaandaluz criticalreviewofthetwotemperaturetheoryandthederivationofmatrixelementshighfieldionmobilityandenergycalculationforallatomstructuresinlightgasesusinga1264potential |