scholarly journals Clusteromics II: Methanesulfonic Acid–Base Cluster Formation

ACS Omega ◽  
2021 ◽  
Author(s):  
Jonas Elm
Keyword(s):  
Cluster Formation ◽  
Methanesulfonic Acid ◽  
Acid Base ◽  
Base Cluster

scholarly journals The Role of Organic Acids in New Particle Formation from Methanesulfonic Acid and Methylamine

2021 ◽  
Author(s):  
Rongjie Zhang ◽  
Jiewen Shen ◽  
Hong-Bin Xie ◽  
Jingwen Chen ◽  
Jonas Elm
Keyword(s):  
Organic Acids ◽  
Cluster Formation ◽  
Methanesulfonic Acid ◽  
Particle Formation ◽  
Structural Factors ◽  
Atmospheric Conditions ◽  
New Particle Formation ◽  
Free Energies ◽  
Limited Temperature

Abstract. Atmospheric organic acids (OAs) are expected to enhance methanesulfonic acid (MSA)-driven new particle formation (NPF). However, the exact role of OAs in MSA-driven NPF remains unclear. Here, we employed a two-step strategy to probe the role of OAs in MSA-methylamine (MA) NPF. Initially, we evaluated the enhancing potential of 12 commonly detected OAs in ternary MA-MSA-OA cluster formation by considering the formation free energies of the (MSA)1(MA)1(OA)1 clusters and the atmospheric concentrations of the OAs. It was found that formic acid (ForA) has the highest potential to stabilize the MA-MSA clusters. The high enhancing potential of ForA results from its acidity, structural factors such as no intramolecular H-bonds and high atmospheric abundance. The second step is to extend the MSA-MA-ForA system to larger cluster sizes. The results indicate that ForA can indeed enhance MSA-MA NPF at atmospheric conditions (the upper limited temperature is 258.15 K), indicating that ForA might have an important role in MSA-driven NPF. The enhancing effect of ForA is mainly caused by an increased formation of the (MSA)2(MA)1 cluster, which is involved in the pathway of binary MSA-MA nucleation. Hence, our results indicate that OAs might be required to facilitate MSA-driven NPF in the atmosphere.

MoIV3⋯[O8Mo4]3 Lewis acid–base cluster pairs: highly efficient and stable Lewis catalysis fields frustrated in crystalline nanoclusters

Nanoscale ◽  
2020 ◽  
Vol 12 (39) ◽  
pp. 20230-20238
Author(s):  
Fang Yu ◽  
Benlong Luo ◽  
Ruili Sang ◽  
Li Xu
Keyword(s):  
Lewis Acid ◽  
Acid Base ◽  
Highly Efficient ◽  
Base Cluster

A new concept of a Lewis catalysis field built of frustrated Lewis acid⋯base cluster pairs has been proposed.

Acid-base interactions in the methanesulfonic acid-propylene carbonate system

1999 ◽  
Vol 48 (2) ◽  
pp. 312-317 ◽  
Author(s):  
V. D. Maiorov ◽  
G. I. Voloshenko ◽  
A. P. Kirilova ◽  
N. B. Librovich
Keyword(s):  
Propylene Carbonate ◽  
Methanesulfonic Acid ◽  
Acid Base ◽  
Carbonate System

Hydrogen bonding and protonation in acid–base complexes: Methanesulfonic acid-pyridine

2002 ◽  
Vol 116 (6) ◽  
pp. 2417-2424 ◽  
Author(s):  
Olli Lehtonen ◽  
Juha Hartikainen ◽  
Kari Rissanen ◽  
Olli Ikkala ◽  
Lars-Olof- Pietilä
Keyword(s):  
Hydrogen Bonding ◽  
Methanesulfonic Acid ◽  
Acid Base

Uptake of water by an acid–base nanoparticle: theoretical and experimental studies of the methanesulfonic acid–methylamine system

2018 ◽  
Vol 20 (34) ◽  
pp. 22249-22259 ◽  
Author(s):  
Jing Xu ◽  
Véronique Perraud ◽  
Barbara J. Finlayson-Pitts ◽  
R. Benny Gerber
Keyword(s):  
Laboratory Experiments ◽  
Theoretical Calculations ◽  
Experimental Studies ◽  
Methanesulfonic Acid ◽  
P Uptake ◽  
Acid Base ◽  
System P

Uptake of water by nanoparticles composed by methanesulfonic acid and methylamine using a combination of theoretical calculations and laboratory experiments.

scholarly journals Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5173-5182 ◽  
Author(s):  
Dongping Chen ◽  
Weina Wang ◽  
Danfeng Li ◽  
Wenliang Wang
Keyword(s):  
Theoretical Investigation ◽  
Quantum Chemical ◽  
Methanesulfonic Acid ◽  
Simulation Method ◽  
Acid Base ◽  
Kinetics Simulation ◽  
The Stability

The effects of synergy of between X and Y on the stability of MSA–X–Y trimers were investigated via quantum chemical and kinetics simulation method.

scholarly journals Molecular properties affecting the hydration of acid-base clusters

2021 ◽  
Author(s):  
Nanna Myllys ◽  
Deanna Myers ◽  
Sabrina Chee ◽  
James N. Smith
Keyword(s):  
Chemical Reactions ◽  
Aerosol Particles ◽  
Cluster Formation ◽  
Molecular Properties ◽  
Acid Base

In the atmosphere, water in all phases is ubiquitous and plays important roles in catalyzing atmospheric chemical reactions, participating in cluster formation and affecting the composition of aerosol particles. Direct...

scholarly journals Tri-Base Synergy in Sulfuric Acid-Base Clusters

Atmosphere ◽  
2021 ◽  
Vol 12 (10) ◽  
pp. 1260
Author(s):  
Hong-Bin Xie ◽  
Jonas Elm
Keyword(s):  
Sulfuric Acid ◽  
Density Functional ◽  
Synergistic Effects ◽  
Cluster Formation ◽  
Harmonic Approximation ◽  
Binding Energies ◽  
Acid Base ◽  
Cluster Stability ◽  
Thermochemical Parameters ◽  
High Level

Synergistic effects between different bases can greatly enhance atmospheric sulfuric acid (SA)-base cluster formation. However, only the synergy between two base components has previously been investigated. Here, we extend this concept to three bases by studying large atmospherically relevant (SA)3(base)3 clusters, with the bases ammonia (A), methylamine (MA), dimethylamine (DMA), trimethylamine (TMA) and ethylenediamine (EDA). Using density functional theory—ωB97X-D/6-31++G(d,p)—we calculate the cluster structures and vibrational frequencies. The thermochemical parameters are calculated at 29,815 K and 1 atm, using the quasi-harmonic approximation. The binding energies of the clusters are calculated using high level DLPNO-CCSD(T0)/aug-cc-pVTZ. We find that the cluster stability in general depends on the basicity of the constituent bases, with some noteworthy additional guidelines: DMA enhances the cluster stability, TMA decreases the cluster stability and there is high synergy between DMA and EDA. Based on our calculations, we find it highly likely that three, or potentially more, different bases, are involved in the growth pathways of sulfuric acid-base clusters.

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