Synergistic effect of glutaric acid and ammonia/amine/amide on their hydrates in the clustering: A theoretical study

Ni, Shuang; Bai, Feng‐Yang; Pan, Xiumei

doi:10.1016/j.chemosphere.2021.130063

Cited by 5 publications

(27 citation statements)

References 91 publications

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“…These results are consistent with organic clusters investigated in previous studies, such as methylamine–ammonia–sulfuric acid, 50 sulfuric acid–amide, 67 acetic acid–dimethylamine, 51 and glutaric acid–amine hydration clusters. 68 These results suggest that structural effects are related to hydration. The addition of many water molecules increases both its mass and volume and then affects the rates of collisions between clusters.…”

Section: Resultsmentioning

confidence: 89%

“…These results are consistent with SA.W n , 61 DMA.W n , 62 SA.OA.W n , 43 and glutaric acid–ammonia/amine/amide clusters. 68 …”

Section: Resultsmentioning

confidence: 99%

“…These results are consistent with SA.W n , 61 DMA.W n , 62 SA.OA.W n , 43 and glutaric acidammonia/amine/amide clusters. 68 Fig. 5c and d present the anisotropic polarizabilities Da and depolarization ratio s n as functions of the number of water molecules in SA m .DAM.OA.W n clusters.…”

Section: Optical Propertiesmentioning

confidence: 99%

“…61 Previous studies have reported that Rayleigh scattering is not only dependent on the size but also related to the composition of the precursors that participated in the pre-nucleation. 68 To compare the effects of different precursors on Rayleigh scattering properties, the isotropic mean polarizabilities and Rayleigh scattering intensities for SA.W n , SA.DMA.W n , and DMA.OA.W n (n ¼ 1-4) clusters are provided in the ESI, † and the information regarding SA.OA.W n (n ¼ 1-4) clusters is available in the literature. 43 The a (88-116 a.u.)…”

Section: Optical Propertiesmentioning

confidence: 99%

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Theoretical analysis of sulfuric acid–dimethylamine–oxalic acid–water clusters and implications for atmospheric cluster formation

Wei

2022

RSC Adv.

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Section: Resultsmentioning

confidence: 89%

“…These results are consistent with SA.W n , 61 DMA.W n , 62 SA.OA.W n , 43 and glutaric acid–ammonia/amine/amide clusters. 68 …”

Section: Resultsmentioning

confidence: 99%

Section: Optical Propertiesmentioning

confidence: 99%

Section: Optical Propertiesmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical analysis of sulfuric acid–dimethylamine–oxalic acid–water clusters and implications for atmospheric cluster formation

Wei

2022

RSC Adv.

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“…Amine complexation to form molecular clusters with acid molecules should also be considered when investigating NPF. , Elm et al demonstrated that complexes of H 2 SO 4 and base compounds are stabilized more efficiently by diamines than by monoamines because of the presence of a second amino group . They calculated free energy values for sulfate complex formation of −22.8 kJ/mol for NH 3 , −46.4 kJ/mol for DMA, and −62.3 kJ/mol for Dap at 298.15 K. Furthermore, longer-chain diamines are known to form more stable sulfate complexes (free energy for complex formation: −46.4 kJ/mol for ethylenediamine; −62.3 kJ/mol for Dap; −64.4 kJ/mol for Put).…”

Section: Resultsmentioning

confidence: 99%

Biogenic Diamines and Their Amide Derivatives Are Present in the Forest Atmosphere and May Play a Role in Particle Formation

Saeki

Ikari

Yokoi

et al. 2022

ACS Earth Space Chem.

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Diamines, such as 1,3-diaminopropane (Dap), 1,4-diaminobutane (putrescine, or Put), and 1,5-diaminopentane (cadaverine), are essential organic bases for plants. Such “biogenic diamines” are abundantly present in oak tree flowers and are emitted into the atmosphere. We sampled atmospheric diamines in a typical broadleaf tree forest and chestnut grove during blossom season and carried out a chromatography-mass spectrometry analysis. Amide derivatives of Dap and Put, 3-aminopropanamide and 4-aminobutanamide, respectively, were found in higher atmospheric concentrations than their source diamine. Because their concentrations in oak tree flowers were very low, we deduced that these aminoamides were produced after Dap and Put, respectively, were released into the atmosphere. Time series of biogenic diamine and aminoamide concentrations showed evidence of diurnal variations. Concentrations were lower during daytime in sunny conditions, suggesting relatively fast photochemical decomposition. Biogenic diamines and aminoamides bond more easily than monoamines with water vapor and sulfuric acid in the atmosphere. Biogenic diamines and aminoamides may play a role in the formation of new particles and biogenic secondary organic aerosols in the forest atmosphere during spring and early summer.

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Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review

Elm,

Ayoubi,

Engsvang

et al. 2023

WIREs Comput Mol Sci

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Aerosol particles are important for our global climate, but the mechanisms and especially the relative importance of various vapors for new particles formation (NPF) remain uncertain. Quantum chemical (QC) studies on organic enhanced nucleation has for the past couple of decades attracted immense attention, but very little remains known about the exact organic compounds that potentially are important for NPF. Here we comprehensively review the QC literature on atmospheric cluster formation involving organic compounds. We outline the potential cluster systems that should be further investigated. Cluster formation involving complex multi‐functional organic accretion products warrant further investigations, but such systems are out of reach with currently applied methodologies. We suggest a “cluster of functional groups” approach to address this issue, which will allow for the identification of the potential structure of organic compounds that are involved in atmospheric NPF.This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics Software > Quantum Chemistry Theoretical and Physical Chemistry > Thermochemistry Molecular and Statistical Mechanics > Molecular Interactions

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Synergistic effect of glutaric acid and ammonia/amine/amide on their hydrates in the clustering: A theoretical study

Cited by 5 publications

References 91 publications

Theoretical analysis of sulfuric acid–dimethylamine–oxalic acid–water clusters and implications for atmospheric cluster formation

Theoretical analysis of sulfuric acid–dimethylamine–oxalic acid–water clusters and implications for atmospheric cluster formation

Biogenic Diamines and Their Amide Derivatives Are Present in the Forest Atmosphere and May Play a Role in Particle Formation

Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review

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