Computational Fluid Dynamics Studies of a Flow Reactor: Free Energies of Clusters of Sulfuric Acid with NH3 or Dimethyl Amine
| Autor: | Peter H. McMurry, D. R. Hanson, Coty N. Jen, Imanuel Bier, B. Panta |
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| Rok vydání: | 2017 |
| Předmět: |
Quantitative Biology::Biomolecules
010504 meteorology & atmospheric sciences Analytical chemistry Sulfuric acid Laminar flow 010402 general chemistry Kinetic energy 01 natural sciences Decomposition Quantum chemistry 0104 chemical sciences chemistry.chemical_compound chemistry Cluster (physics) Particle Physics::Chemical Physics Physical and Theoretical Chemistry Dimethylamine 0105 earth and related environmental sciences |
| Zdroj: | The Journal of Physical Chemistry A. 121:3976-3990 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.7b00252 |
| Popis: | Computational fluid dynamics simulations of a flow reactor provided 3D spatial distributions of its temperature and flow profiles and abundances of sulfuric acid, nitrogeneous base, and the acid–base clusters formed from them. Clusters were simulated via their kinetic formation and decomposition involving sulfuric acid and base molecules. Temperature and flow profiles and the base and sulfuric acid distributions are characterized and the latter is compared to mass spectrometer measurements. Concentrations of simulated clusters of sulfuric acid with either NH3 or dimethylamine were compared to experimentally measured particle concentrations. Cluster thermodynamics were adjusted to better the agreement between simulated and experimental results. Free energies of acid–base clusters derived here are also compared to recent quantum chemistry calculations. Sensitivities to the thermodynamics were explored with a 2D laminar flow simulation and the abundance of large clusters was most sensitive to the thermodynam... |
| Databáze: | OpenAIRE |
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