Nanoparticle Formation Kinetics, Mechanisms, and Accurate Rate Constants: Examination of a Second-Generation Ir(0)n Particle Formation System by Five Monitoring Methods Plus Initial Mechanism-Enabled Population Balance Modeling

2021 ◽  
Author(s):  
Christopher B. Whitehead ◽  
Derek R. Handwerk ◽  
Patrick D. Shipman ◽  
Yuanyuan Li ◽  
Anatoly I. Frenkel ◽  
...  
Keyword(s):  
Rate Constants ◽  
Second Generation ◽  
Population Balance ◽  
Particle Formation ◽  
Monitoring Methods ◽  
Population Balance Modeling ◽  
Nanoparticle Formation ◽  
Formation Kinetics ◽  
Formation System

Population balance modeling: application in nanoparticle formation through rapid expansion of supercritical solution

2019 ◽  
Vol 6 (4) ◽  
pp. 721-737 ◽  
Author(s):  
Hamidreza Bagheri ◽  
Hassan Hashemipour ◽  
Sattar Ghader
Keyword(s):  
Population Balance ◽  
Rapid Expansion ◽  
Population Balance Modeling ◽  
Nanoparticle Formation ◽  
Supercritical Solution

Mechanism-Enabled Population Balance Modeling of Particle Formation en Route to Particle Average Size and Size Distribution Understanding and Control

2019 ◽  
Vol 141 (40) ◽  
pp. 15827-15839 ◽  
Author(s):  
Derek R. Handwerk ◽  
Patrick D. Shipman ◽  
Christopher B. Whitehead ◽  
Saim Özkar ◽  
Richard G. Finke
Keyword(s):  
Size Distribution ◽  
Population Balance ◽  
Particle Formation ◽  
Population Balance Modeling ◽  
Average Size ◽  
And Control

scholarly journals Special Issue on “Recent Advances in Population Balance Modeling”

Processes ◽  
2021 ◽  
Vol 9 (1) ◽  
pp. 122
Author(s):  
Seyed Soheil Mansouri ◽  
Heiko Briesen ◽  
Krist V. Gernaey ◽  
Ingmar Nopens
Keyword(s):  
Population Balance ◽  
Special Issue ◽  
Modeling Framework ◽  
Population Balance Modeling ◽  
Recent Advances

Population Balance Modeling (PBM) is a powerful modeling framework that allows the prediction of the dynamics of distributed properties of a population of individuals at the mesoscale [...]

Mechanism of Nanoparticle Formation in Self-Assembled Colloidal Templates:  Population Balance Model and Monte Carlo Simulation

2006 ◽  
Vol 110 (33) ◽  
pp. 16471-16481 ◽  
Author(s):  
M. Ethayaraja ◽  
Kanchan Dutta ◽  
Rajdip Bandyopadhyaya
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Population Balance ◽  
Balance Model ◽  
Population Balance Model ◽  
Nanoparticle Formation ◽  
Self Assembled

scholarly journals Global simulations of monoterpene-derived peroxy radical fates and the distributions of highly oxygenated organic molecules (HOM) and accretion products

2021 ◽  
Author(s):  
Ruochong Xu ◽  
Joel A. Thornton ◽  
Ben H. Lee ◽  
Yanxu Zhang ◽  
Lyatt Jaeglé ◽  
...  
Keyword(s):  
Rate Constants ◽  
First Generation ◽  
Transport Model ◽  
Peroxy Radical ◽  
Organic Aerosol ◽  
Laboratory Studies ◽  
Chemical Transport Model ◽  
Cross Reactions ◽  
Formation Kinetics ◽  
The Impact

Abstract. We evaluate monoterpene-derived peroxy radical (MT-RO2) unimolecular autoxidation and self and cross reactions with other RO2 in the GEOS-Chem global chemical transport model. Formation of associated highly oxygenated organic molecule (HOM) and accretion products are tracked in competition with other bimolecular reactions. Autoxidation is the dominant fate up to 6–8 km for first-generation MT-RO2 which can undergo unimolecular H-shifts. Reaction with NO can be a more common fate for H-shift rate constants < 0.1 s−1 or at altitudes higher than 8 km due to the imposed Arrhenius temperature dependence of unimolecular H-shifts. For MT-derived HOM-RO2, generated by multi-step autoxidation of first-generation MT-RO2, reaction with other RO2 is predicted to be the major fate throughout most of the boreal and tropical forested regions, while reaction with NO dominates in temperate and subtropical forests of the Northern Hemisphere. The newly added reactions result in ~4 % global average decrease of HO2 and RO2 mainly due to faster self-/cross-reactions of MT-RO2, but the impact upon HO2/OH/NOx abundances is only important in the planetary boundary layer (PBL) over portions of tropical forests. Within the bounds of formation kinetics and HOM photochemical lifetime constraints from laboratory studies, predicted HOM concentrations in MT-rich regions and seasons reach 10 % or even exceed total organic aerosol as predicted by the standard GEOS-Chem model. Comparisons to observations reveal large uncertainties remain for key reaction parameters and processes, especially the photochemical lifetime of HOM and associated accretion products. Using the highest reported yields and H-shift rate constants of MT-RO2 that undergo autoxidation, HOM concentrations tend to exceed the limited set of observations. Similarly, we infer that RO2 cross reactions rate constants near the gas-kinetic limit with accretion product branching greater than ~0.25 are inconsistent with total organic aerosol unless there is rapid decomposition of accretion products, the accretion products have saturation vapor concentrations > > 1 μg m−3, or modeled MT emission rates are overestimated. This work suggests further observations and laboratory studies related to MT-RO2 derived HOM and gas-phase accretion product formation kinetics, and especially their atmospheric fate, such as gas-particle partitioning, multi-phase chemistry, and net SOA formation, are needed.

Celebrating a milestone in Population Balance Modeling

2009 ◽  
Vol 64 (4) ◽  
pp. 627 ◽  
Author(s):  
Ingmar Nopens ◽  
Heiko Briesen ◽  
Joel Ducoste
Keyword(s):  
Population Balance ◽  
Population Balance Modeling
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