Formation and fragmentation of 2-hydroxyethylhydrazinium nitrate (HEHN) cluster ions: a combined electrospray ionization mass spectrometry, molecular dynamics and reaction potential surface study
The 2-hydroxyethylhydrazinium nitrate ([HOCH 2 CH 2 NH 2 NH 2 ] + NO 3 − , HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. To characterize its capabilities as an electrospray propellant, we report the formation o...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 25; no. 26; pp. 1737 - 17384 |
|---|---|
| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
England
Royal Society of Chemistry
05.07.2023
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 1463-9076 1463-9084 1463-9084 |
| DOI | 10.1039/d3cp02610h |
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| Abstract | The 2-hydroxyethylhydrazinium nitrate ([HOCH
2
CH
2
NH
2
NH
2
]
+
NO
3
−
, HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. To characterize its capabilities as an electrospray propellant, we report the formation of HEHN cluster ions in positive electrospray ionization (ESI) and their collision-induced dissociation. The experiment was carried out using ESI guided-ion beam mass spectrometry which mimics an electrospray thruster in terms of ion emission, injection into a vacuum and fragmentation in space. Measurements include compositions of primary ions in the electrospray plume and their individual dissociation product ion cross sections and threshold energies. The results were interpreted in light of theoretical modeling. To determine cluster structures that are comprised of [HE + H]
+
and NO
3
−
constituents, classical mechanics simulations were used to create initial guesses; and for clusters that are formed by reactions between ionic constituents, quasi-classical direct dynamics trajectory simulations were used to mimic covalent bond formation and structures. All candidate structures were subject to density functional theory optimization, from which global minimum structures were identified and used for construction of reaction potential energy surface. The comparison between experimental values and calculated dissociation thermodynamics was used to verify the structures for the emitted species [(HEHN)
n
HE + H]
+
, [(HEHN)
n
(HE)
2
+ H]
+
, [(HE)
n
+1
+ H]
+
and [(HE)
n
C
2
H
4
OH]
+
(
n
= 0-2), of which [(HE)
1-2
+ H]
+
dominates. Due to the protic nature of HEHN, cluster fragmentation can be rationalized by proton transfer-mediated elimination of HNO
3
, HE and HE·HNO
3
, and the latter two become dominant in larger clusters. [(HE)
2
+ H]
+
and [(HE)
n
C
2
H
4
OH]
+
contain H-bonded water and consequently are featured by water elimination in fragmentation. These findings help to evaluate ion formation and fragmentation efficiencies and their impacts on electrospray propulsion.
The 2-hydroxyethylhydrazinium nitrate ([HOCH
2
CH
2
NH
2
NH
2
]
+
NO
3
−
, HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. |
|---|---|
| AbstractList | The 2-hydroxyethylhydrazinium nitrate ([HOCH
2
CH
2
NH
2
NH
2
]
+
NO
3
−
, HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. To characterize its capabilities as an electrospray propellant, we report the formation of HEHN cluster ions in positive electrospray ionization (ESI) and their collision-induced dissociation. The experiment was carried out using ESI guided-ion beam mass spectrometry which mimics an electrospray thruster in terms of ion emission, injection into a vacuum and fragmentation in space. Measurements include compositions of primary ions in the electrospray plume and their individual dissociation product ion cross sections and threshold energies. The results were interpreted in light of theoretical modeling. To determine cluster structures that are comprised of [HE + H]
+
and NO
3
−
constituents, classical mechanics simulations were used to create initial guesses; and for clusters that are formed by reactions between ionic constituents, quasi-classical direct dynamics trajectory simulations were used to mimic covalent bond formation and structures. All candidate structures were subject to density functional theory optimization, from which global minimum structures were identified and used for construction of reaction potential energy surface. The comparison between experimental values and calculated dissociation thermodynamics was used to verify the structures for the emitted species [(HEHN)
n
HE + H]
+
, [(HEHN)
n
(HE)
2
+ H]
+
, [(HE)
n
+1
+ H]
+
and [(HE)
n
C
2
H
4
OH]
+
(
n
= 0–2), of which [(HE)
1–2
+ H]
+
dominates. Due to the protic nature of HEHN, cluster fragmentation can be rationalized by proton transfer-mediated elimination of HNO
3
, HE and HE·HNO
3
, and the latter two become dominant in larger clusters. [(HE)
2
+ H]
+
and [(HE)
n
C
2
H
4
OH]
+
contain H-bonded water and consequently are featured by water elimination in fragmentation. These findings help to evaluate ion formation and fragmentation efficiencies and their impacts on electrospray propulsion. The 2-hydroxyethylhydrazinium nitrate ([HOCH 2 CH 2 NH 2 NH 2 ] + NO 3 − , HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. To characterize its capabilities as an electrospray propellant, we report the formation of HEHN cluster ions in positive electrospray ionization (ESI) and their collision-induced dissociation. The experiment was carried out using ESI guided-ion beam mass spectrometry which mimics an electrospray thruster in terms of ion emission, injection into a vacuum and fragmentation in space. Measurements include compositions of primary ions in the electrospray plume and their individual dissociation product ion cross sections and threshold energies. The results were interpreted in light of theoretical modeling. To determine cluster structures that are comprised of [HE + H] + and NO 3 − constituents, classical mechanics simulations were used to create initial guesses; and for clusters that are formed by reactions between ionic constituents, quasi-classical direct dynamics trajectory simulations were used to mimic covalent bond formation and structures. All candidate structures were subject to density functional theory optimization, from which global minimum structures were identified and used for construction of reaction potential energy surface. The comparison between experimental values and calculated dissociation thermodynamics was used to verify the structures for the emitted species [(HEHN) n HE + H] + , [(HEHN) n (HE) 2 + H] + , [(HE) n +1 + H] + and [(HE) n C 2 H 4 OH] + ( n = 0-2), of which [(HE) 1-2 + H] + dominates. Due to the protic nature of HEHN, cluster fragmentation can be rationalized by proton transfer-mediated elimination of HNO 3 , HE and HE·HNO 3 , and the latter two become dominant in larger clusters. [(HE) 2 + H] + and [(HE) n C 2 H 4 OH] + contain H-bonded water and consequently are featured by water elimination in fragmentation. These findings help to evaluate ion formation and fragmentation efficiencies and their impacts on electrospray propulsion. The 2-hydroxyethylhydrazinium nitrate ([HOCH 2 CH 2 NH 2 NH 2 ] + NO 3 − , HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. The 2-hydroxyethylhydrazinium nitrate ([HOCH CH NH NH ] NO , HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. To characterize its capabilities as an electrospray propellant, we report the formation of HEHN cluster ions in positive electrospray ionization (ESI) and their collision-induced dissociation. The experiment was carried out using ESI guided-ion beam mass spectrometry which mimics an electrospray thruster in terms of ion emission, injection into a vacuum and fragmentation in space. Measurements include compositions of primary ions in the electrospray plume and their individual dissociation product ion cross sections and threshold energies. The results were interpreted in light of theoretical modeling. To determine cluster structures that are comprised of [HE + H] and NO constituents, classical mechanics simulations were used to create initial guesses; and for clusters that are formed by reactions between ionic constituents, quasi-classical direct dynamics trajectory simulations were used to mimic covalent bond formation and structures. All candidate structures were subject to density functional theory optimization, from which global minimum structures were identified and used for construction of reaction potential energy surface. The comparison between experimental values and calculated dissociation thermodynamics was used to verify the structures for the emitted species [(HEHN) HE + H] , [(HEHN) (HE) + H] , [(HE) + H] and [(HE) C H OH] ( = 0-2), of which [(HE) + H] dominates. Due to the protic nature of HEHN, cluster fragmentation can be rationalized by proton transfer-mediated elimination of HNO , HE and HE·HNO , and the latter two become dominant in larger clusters. [(HE) + H] and [(HE) C H OH] contain H-bonded water and consequently are featured by water elimination in fragmentation. These findings help to evaluate ion formation and fragmentation efficiencies and their impacts on electrospray propulsion. The 2-hydroxyethylhydrazinium nitrate ([HOCH2CH2NH2NH2]+NO3-, HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. To characterize its capabilities as an electrospray propellant, we report the formation of HEHN cluster ions in positive electrospray ionization (ESI) and their collision-induced dissociation. The experiment was carried out using ESI guided-ion beam mass spectrometry which mimics an electrospray thruster in terms of ion emission, injection into a vacuum and fragmentation in space. Measurements include compositions of primary ions in the electrospray plume and their individual dissociation product ion cross sections and threshold energies. The results were interpreted in light of theoretical modeling. To determine cluster structures that are comprised of [HE + H]+ and NO3- constituents, classical mechanics simulations were used to create initial guesses; and for clusters that are formed by reactions between ionic constituents, quasi-classical direct dynamics trajectory simulations were used to mimic covalent bond formation and structures. All candidate structures were subject to density functional theory optimization, from which global minimum structures were identified and used for construction of reaction potential energy surface. The comparison between experimental values and calculated dissociation thermodynamics was used to verify the structures for the emitted species [(HEHN)nHE + H]+, [(HEHN)n(HE)2 + H]+, [(HE)n+1 + H]+ and [(HE)nC2H4OH]+ (n = 0-2), of which [(HE)1-2 + H]+ dominates. Due to the protic nature of HEHN, cluster fragmentation can be rationalized by proton transfer-mediated elimination of HNO3, HE and HE·HNO3, and the latter two become dominant in larger clusters. [(HE)2 + H]+ and [(HE)nC2H4OH]+ contain H-bonded water and consequently are featured by water elimination in fragmentation. These findings help to evaluate ion formation and fragmentation efficiencies and their impacts on electrospray propulsion.The 2-hydroxyethylhydrazinium nitrate ([HOCH2CH2NH2NH2]+NO3-, HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. To characterize its capabilities as an electrospray propellant, we report the formation of HEHN cluster ions in positive electrospray ionization (ESI) and their collision-induced dissociation. The experiment was carried out using ESI guided-ion beam mass spectrometry which mimics an electrospray thruster in terms of ion emission, injection into a vacuum and fragmentation in space. Measurements include compositions of primary ions in the electrospray plume and their individual dissociation product ion cross sections and threshold energies. The results were interpreted in light of theoretical modeling. To determine cluster structures that are comprised of [HE + H]+ and NO3- constituents, classical mechanics simulations were used to create initial guesses; and for clusters that are formed by reactions between ionic constituents, quasi-classical direct dynamics trajectory simulations were used to mimic covalent bond formation and structures. All candidate structures were subject to density functional theory optimization, from which global minimum structures were identified and used for construction of reaction potential energy surface. The comparison between experimental values and calculated dissociation thermodynamics was used to verify the structures for the emitted species [(HEHN)nHE + H]+, [(HEHN)n(HE)2 + H]+, [(HE)n+1 + H]+ and [(HE)nC2H4OH]+ (n = 0-2), of which [(HE)1-2 + H]+ dominates. Due to the protic nature of HEHN, cluster fragmentation can be rationalized by proton transfer-mediated elimination of HNO3, HE and HE·HNO3, and the latter two become dominant in larger clusters. [(HE)2 + H]+ and [(HE)nC2H4OH]+ contain H-bonded water and consequently are featured by water elimination in fragmentation. These findings help to evaluate ion formation and fragmentation efficiencies and their impacts on electrospray propulsion. The 2-hydroxyethylhydrazinium nitrate ([HOCH2CH2NH2NH2]+NO3−, HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. To characterize its capabilities as an electrospray propellant, we report the formation of HEHN cluster ions in positive electrospray ionization (ESI) and their collision-induced dissociation. The experiment was carried out using ESI guided-ion beam mass spectrometry which mimics an electrospray thruster in terms of ion emission, injection into a vacuum and fragmentation in space. Measurements include compositions of primary ions in the electrospray plume and their individual dissociation product ion cross sections and threshold energies. The results were interpreted in light of theoretical modeling. To determine cluster structures that are comprised of [HE + H]+ and NO3− constituents, classical mechanics simulations were used to create initial guesses; and for clusters that are formed by reactions between ionic constituents, quasi-classical direct dynamics trajectory simulations were used to mimic covalent bond formation and structures. All candidate structures were subject to density functional theory optimization, from which global minimum structures were identified and used for construction of reaction potential energy surface. The comparison between experimental values and calculated dissociation thermodynamics was used to verify the structures for the emitted species [(HEHN)nHE + H]+, [(HEHN)n(HE)2 + H]+, [(HE)n+1 + H]+ and [(HE)nC2H4OH]+ (n = 0–2), of which [(HE)1–2 + H]+ dominates. Due to the protic nature of HEHN, cluster fragmentation can be rationalized by proton transfer-mediated elimination of HNO3, HE and HE·HNO3, and the latter two become dominant in larger clusters. [(HE)2 + H]+ and [(HE)nC2H4OH]+ contain H-bonded water and consequently are featured by water elimination in fragmentation. These findings help to evaluate ion formation and fragmentation efficiencies and their impacts on electrospray propulsion. |
| Author | Zhou, Wenjing Chambreau, Steven D Liu, Jianbo Vaghjiani, Ghanshyam L |
| AuthorAffiliation | Jacobs Technology, Inc Edwards Air Force Base In-Space Propulsion Branch the Graduate Center of the City University of New York Department of Chemistry and Biochemistry Queens College of the City University of New York PhD Program in Chemistry Air Force Research Laboratory Rocket Propulsion Division Aerospace Systems Directorate AFRL/RQRS |
| AuthorAffiliation_xml | – sequence: 0 name: Aerospace Systems Directorate – sequence: 0 name: Jacobs Technology, Inc – sequence: 0 name: PhD Program in Chemistry – sequence: 0 name: the Graduate Center of the City University of New York – sequence: 0 name: Air Force Research Laboratory – sequence: 0 name: Department of Chemistry and Biochemistry – sequence: 0 name: In-Space Propulsion Branch – sequence: 0 name: Rocket Propulsion Division – sequence: 0 name: Queens College of the City University of New York – sequence: 0 name: AFRL/RQRS – sequence: 0 name: Edwards Air Force Base |
| Author_xml | – sequence: 1 givenname: Wenjing surname: Zhou fullname: Zhou, Wenjing – sequence: 2 givenname: Jianbo surname: Liu fullname: Liu, Jianbo – sequence: 3 givenname: Steven D surname: Chambreau fullname: Chambreau, Steven D – sequence: 4 givenname: Ghanshyam L surname: Vaghjiani fullname: Vaghjiani, Ghanshyam L |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/37350058$$D View this record in MEDLINE/PubMed |
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| CitedBy_id | crossref_primary_10_1021_acs_jpca_4c03190 crossref_primary_10_1039_D4CP02329C crossref_primary_10_1021_acs_energyfuels_3c04880 crossref_primary_10_1021_acs_jpcb_4c02942 |
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| SSID | ssj0001513 |
| Score | 2.4499567 |
| Snippet | The 2-hydroxyethylhydrazinium nitrate ([HOCH
2
CH
2
NH
2
NH
2
]
+
NO
3
−
, HEHN) ionic liquid has the potential to power both electric and chemical thrusters... The 2-hydroxyethylhydrazinium nitrate ([HOCH CH NH NH ] NO , HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a... The 2-hydroxyethylhydrazinium nitrate ([HOCH2CH2NH2NH2]+NO3−, HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a... The 2-hydroxyethylhydrazinium nitrate ([HOCH2CH2NH2NH2]+NO3-, HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a... |
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| StartPage | 1737 |
| SubjectTerms | Classical mechanics Clusters Constituents Covalent bonds Density functional theory Electrospraying Fragmentation Ion beams Ion emission Ionic liquids Ionization Ions Mass spectrometry Molecular dynamics Optimization Potential energy Scientific imaging Specific impulse Thrusters |
| Title | Formation and fragmentation of 2-hydroxyethylhydrazinium nitrate (HEHN) cluster ions: a combined electrospray ionization mass spectrometry, molecular dynamics and reaction potential surface study |
| URI | https://www.ncbi.nlm.nih.gov/pubmed/37350058 https://www.proquest.com/docview/2833527481 https://www.proquest.com/docview/2829431245 |
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