Monte Carlo simulations of homogeneous nucleation and particle growth in the presence of background particles

Gregor Kotalczyk; Ivan Skenderović; Frank Einar Kruis

doi:10.1080/16000889.2018.1554415

Monte Carlo simulations of homogeneous nucleation and particle growth in the presence of background particles

Tellus B: Chemical and Physical Meteorology

Volume 71 (2019): Issue 1

By: Gregor Kotalczyk , Ivan Skenderović and Frank Einar Kruis

Open Access

|Jan 2019

Becker , R. and Döring , W . 1935 . Kinetische Behandlung der Keimbildung in Übersättigten Dämpfen . Ann. Phys . 416 , 719 – 752 . doi: 10.1002/andp.19354160806 .
Open DOI Search in Google Scholar Back to article
Bennett , T. P. and Barrett , J. C . 2012 . Water nucleation. A comparison between some phenomenological theories and experiment . J. Chem. Phys . 137 ( 12 ), 124702 . doi: 10.1063/1.4754662 .
Open DOI Search in Google Scholar Back to article
Bianchi , F. , Tröstl , J. , Junninen , H. , Frege , C. , Henne , S . and co-authors. 2016 . New particle formation in the free troposphere. A question of chemistry and timing . Science 352 , 1109 – 1112 . doi: 10.1126/science.aad5456 .
Open DOI Search in Google Scholar Back to article
Celnik , M. , Patterson , R. I. A. , Kraft , M. and Wagner , W . 2007 . Coupling a stochastic soot population balance to gas-phase chemistry using operator splitting . Combust. Flame 148 , 158 – 176 . Online at: http://www.scopus.com/inward/record.url?eid=2-s2.0-33846040006&partnerID=40&md5=fcab22044588d3b277a83007d4085ea1
Search in Google Scholar Back to article
Courtney , W. G . 1961 . Remarks on homogeneous nucleation . J. Chem. Phys . 35 , 2249 – 2250 . doi: 10.1063/1.1732252 .
Open DOI Search in Google Scholar Back to article
Davari , S. A. and Mukherjee , D . 2018 . Kinetic Monte Carlo simulation for homogeneous nucleation of metal nanoparticles during vapor phase synthesis . AIChE J . 64 , 18 – 28 . doi: 10.1002/aic.15887 .
Open DOI Search in Google Scholar Back to article
Efendiev , Y. and Zachariah , M. R . 2003 . Hierarchical hybrid Monte-Carlo method for simulation of two-component aerosol nucleation, coagulation and phase segregation . J. Aerosol Sci . 34 , 169 – 188 . doi: 10.1016/S0021-8502(02)00156-8 .
Open DOI Search in Google Scholar Back to article
Filipponi , A. and Giammatteo , P . 2016 . Kinetic Monte Carlo simulation of the classical nucleation process . J. Chem. Phys . 145 (21), 211913 . doi: 10.1063/1.4962757 .
Open DOI Search in Google Scholar Back to article
Ford , I. J . 2004 . Statistical mechanics of nucleation. A review . Proc. Inst. Mech. Eng. C J. Mech. Eng. Sci . 218 , 883 – 899 . doi: 10.1243/0954406041474183 .
Open DOI Search in Google Scholar Back to article
Gelbard , F . 1990 . Modeling multicomponent aerosol particle growth by vapor condensation . Aerosol Sci. Technol . 12 , 399 – 412 . doi: 10.1080/02786829008959355 .
Open DOI Search in Google Scholar Back to article
Girshick , S. L. and Chiu , C.-P . 1990 . Kinetic nucleation theory. A new expression for the rate of homogeneous nucleation from an ideal supersaturated vapor . J. Chem. Phys . 93 , 1273 – 1277 . doi: 10.1063/1.459191 .
Open DOI Search in Google Scholar Back to article
Hao , X. , Zhao , H. , Xu , Z. and Zheng , C . 2013 . Population balance-Monte Carlo simulation for gas-to-particle synthesis of nanoparticles . Aerosol Sci. Technol . 47 , 1125 – 1133 . doi: 10.1080/02786826.2013.823642.
Open DOI Search in Google Scholar Back to article
Karl , M. , Leck , C. , Gross , A. and Pirjola , L . 2012 . A study of new particle formation in the marine boundary layer over the central Arctic Ocean using a flexible multicomponent aerosol dynamic model . Tellus B Chem. Phys. Meteorol . 64 . Online at: https://www.tandfonline.com/doi/full/10.3402/tellusb.v64i0.17158
Search in Google Scholar Back to article
Kirkby , J. , Curtius , J. , Almeida , J. , Dunne , E. , Duplissy , J . and co-authors. 2011 . Role of sulphuric acid, ammonia and galactic cosmic rays in atmospheric aerosol nucleation . Nature 476 , 429 – 433 . doi: 10.1038/nature10343.
Open DOI Search in Google Scholar Back to article
Kotalczyk , G. and Kruis , F. E . 2017 . A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging . J. Comput. Phys . 340 , 276 – 296 . doi: 10.1016/j.jcp.2017.03.041.
Open DOI Search in Google Scholar Back to article
Kotalczyk , G. , Skenderovic , I. and Kruis , F. E . 2016 . A GPU-based Monte Carlo technique for the simulation of simultaneous nucleation, coagulation and growth based on weighted simulation particles. In: 2016 AIChE Annual Meeting, San Francisco, AIChE, 490–497.
Search in Google Scholar Back to article
Kotalczyk , G. , Skenderovic , I. and Kruis , F. E . 2017 . Modeling of particle formation in arc discharges by Monte-Carlo based population balance modeling . MRS Adv . 148 , 1 – 8 . doi: 10.1557/adv.2017.155 .
Open DOI Search in Google Scholar Back to article
Kulmala , M. , Kontkanen , J. , Junninen , H. , Lehtipalo , K. , Manninen , H. E . and co-authors. 2013 . Direct observations of atmospheric aerosol nucleation . Science 339 , 943 – 946 . doi: 10.1126/science.1227385.
Open DOI Search in Google Scholar Back to article
Laaksonen , A. , Talanquer , V. and Oxtoby , D. W . 1995 . Nucleation: Measurements, theory, and atmospheric applications . Annu. Rev. Phys. Chem . 46 , 489 – 524 . Online at: http://www.scopus.com/inward/record.url?eid=2-s2.0-0000848866&partnerID=40&md5=ed1189d650578ad48509e6760b0e7986 doi: 10.1146/annurev.pc.46.100195.002421
Open DOI Search in Google Scholar Back to article
Lee , K. F. , Patterson , R. I. A. , Wagner , W. and Kraft , M . 2015 . Stochastic weighted particle methods for population balance equations with coagulation, fragmentation and spatial inhomogeneity . J. Comput. Phys . 303 , 1 – 18 . doi: 10.1016/j.jcp.2015.09.031.
Open DOI Search in Google Scholar Back to article
Menz , W. J. , Shekar , S. , Brownbridge , G. P. E. , Mosbach , S. , Körmer , R . and co-authors. 2012 . Synthesis of silicon nanoparticles with a narrow size distribution: A theoretical study . J. Aerosol Sci . 44 , 46 – 61 . doi: 10.1016/j.jaerosci.2011.10.005.
Open DOI Search in Google Scholar Back to article
Olenius , T. and Riipinen , I . 2017 . Molecular-resolution simulations of new particle formation. Evaluation of common assumptions made in describing nucleation in aerosol dynamics models . Aerosol Sci. Technol . 51 , 397 – 408 . doi: 10.1080/02786826.2016.1262530.
Open DOI Search in Google Scholar Back to article
Oxtoby , D. W . 1992 . Homogeneous nucleation: Theory and experiment . J. Phys. Condens. Matter 4 , 7627 – 7650 . Online at: http://www.scopus.com/inward/record.url?eid=2-s2.0-0013306867 &partnerID=40&md5=09ca343f82ab68294d285a20e33e88b5
Search in Google Scholar Back to article
Patterson , R. I. A. , Singh , J. , Balthasar , M. , Kraft , M. and Norris , J. R . 2006 . The linear process deferment algorithm: A new technique for solving population balance equations . SIAM J. Sci. Comput . 28 , 303 – 320 . Online at: http://www.scopus.com/inward/record.url?eid=2-s2.0-33846113883&partnerID=40&md5=7bdc70864d1e911f579ca0e81cfe24f0
Search in Google Scholar Back to article
Press , W. H. , Teukolsky , S. A. , Vetterling , W. T. and Flannery , B. P . 2007 . Numerical Recipes. The Art of Scientific Computing . 3rd ed. Cambridge University Press , Cambridge .
Search in Google Scholar Back to article
Svenningsson , B. , Arneth , A. , Hayward , S. , Holst , T. , Massling , A . and co-authors. 2008 . Aerosol particle formation events and analysis of high growth rates observed above a subarctic wetland-forest mosaic . Tellus B Chem. Phys. Meteorol . 60 , 353 – 364 . doi: 10.1111/j.1600-0889.2008.00351.x.
Open DOI Search in Google Scholar Back to article
Tanaka , K. K. , Kawano , A. and Tanaka , H . 2014 . Molecular dynamics simulations of the nucleation of water: Determining the sticking probability and formation energy of a cluster . J. Chem. Phys . 140 , 114302 . doi: 10.1063/1.4867909.
Open DOI Search in Google Scholar Back to article
Vemury , S. , Kusters , K. A. and Pratsinis , S. E . 1994 . Time-lag for attainment of the self-preserving particle size distribution by coagulation . J. Colloid Interface Sci . 165 , 53 – 59 . doi: 10.1006/jcis.1994.1204.
Open DOI Search in Google Scholar Back to article
Wei , J. and Kruis , F. E . 2013 . A GPU-based parallelized Monte-Carlo method for particle coagulation using an acceptance–rejection strategy . Chem. Eng. Sci . 104 , 451 – 459 . doi: 10.1016/j.ces.2013.08.008 .
Open DOI Search in Google Scholar Back to article
Wyslouzil , B. E. and Wölk , J . 2016 . Overview. Homogeneous nucleation from the vapor phase – The experimental science . J. Chem. Phys . 145 (21), 211702 . doi: 10.1063/1.4962283 .
Open DOI Search in Google Scholar Back to article
Zhang , R. , Khalizov , A. , Wang , L. , Hu , M. and Xu , W . 2012 . Nucleation and growth of nanoparticles in the atmosphere . Chem. Rev . 112 , 1957 – 2011 . Online at: http://www.scopus.com/inward/record.url?eid=2-s2.0-84863338057&partnerID=40&md5= a4a3f5128beb39fd0902abd134fba850
Search in Google Scholar Back to article
Zhang , Y. , Seigneur , C. , Seinfeld , J. H. , Jacobson , M. Z. and Binkowski , F. S . 1999 . Simulation of aerosol dynamics. A comparative review of algorithms used in air quality models . Aerosol Sci. Technol . 31 , 487 – 514 . doi: 10.1080/027868299304039 .
Open DOI Search in Google Scholar Back to article
Zhao , H. and Kruis , F. E . 2014 . Dependence of steady-state compositional mixing degree on feeding conditions in two-component aggregation . Ind. Eng. Chem. Res . 53 , 6047 – 6055 . doi: 10.1021/ie500316g .
Open DOI Search in Google Scholar Back to article
Zhao , H. , Kruis , F. E. and Zheng , C . 2009 . Reducing statistical noise and extending the size spectrum by applying weighted simulation particles in Monte Carlo simulation of coagulation . Aerosol Sci. Technol . 43 , 781 – 793 . doi: 10.1080/02786820902939708 .
Open DOI Search in Google Scholar Back to article

Authors

Metrics

Articles in this issue

DOI: https://doi.org/10.1080/16000889.2018.1554415 | Journal eISSN: 1600-0889

Journal RSS Feed

Language: English

Page range: 1554415 - 1554415

Published on: Jan 1, 2019

Published by: Stockholm University Press

In partnership with: Paradigm Publishing Services

Keywords:

condensational growth,

evaporation,

weighted simulation particles

© 2019 Gregor Kotalczyk, Ivan Skenderović, Frank Einar Kruis, published by Stockholm University Press
This work is licensed under the Creative Commons Attribution 4.0 License.

Volume 71 (2019): Issue 1