Particle agglomeration in flow modelled with molecular dynamics coupled to a thermal Lattice Boltzmann code

• Autorzy: Jiménez J. F. C.
• Języki publikacji: EN

Abstrakty

EN

Particle agglomeration can arise naturally (e.g. dust, salt) or as a result of industrial activities and/or combustion processes (e.g. spray drying, particle flame synthesis). The process itself and its mechanisms are important for many applications since the physical properties of the final structures are mainly determined by the composition, number, diameter and geometric arrangement of their constituent primary particles. Thus, knowing and controlling the extent of agglomeration meets a growing interest in environmental and industrial concerns. The objective of the paper is to develop a simulation model of particles suspended in a flowing fluid using MD simulations coupled to a Lattice Boltzmann (LB) solver. These simulations allowed determining the agglomerate transport and deposition rates depending on the flow conditions and agglomerate structure and understanding the relationship between agglomerate characteristics (i.e. growth kinetics and morphology) and their behavior in a flow field. Two systems of 2000 and 1000 particles were simulated at 300 K and 600 K both of them in a known fluid. Simulations using a Langevin thermostat were also performed to compare with the LB thermostat. This allowed quantifying the influence of the fluid flow on the agglomeration process and agglomerate properties. In further applications, this will help to a priori tailor the flow conditions to achieve a desired aggregate morphology. As a result, reasonable aggregate morphologies were achieved. One of the main conclusions is that taking into account the fluid flow (LB solver) the agglomeration process of the particles is notably accelerated in comparison to the Langevin simulations. One of the main implications of this work could be the possibility of using a known fluid to accelerate an aglomeration process given a suitable fluid and to find a desirable configuration of agglomerates. Another conclusion is that the agglomeration process is sensitive to the temperature variation and that the number of particles in the system influences the final configuration of agglomerates in LB simulations.

Słowa kluczowe

EN

particle agglomeration; agglomerate structure; lattice Boltzmann method; Langevin kinetics

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2013
• Tom: Vol. 17, No 3-4
• Strony: 181--213
• Opis fizyczny: Bibliogr. 26 poz., rys., tab.

Twórcy

autor

Jiménez J. F. C.

• Department of Solid State Physics, Faculty of Applied Physics and Mathematics Gdansk University of Technology Narutowicza 11/12, 80-233 Gdansk, Poland

Bibliografia

• [1] Dietzel M and Sommerfeld M 2010 LBM simulations on agglomerate transport and deposition, AIP. Conf. Proc 1207 796
• [2] Dietzel M and Sommerfeld M 2011 Lattice Boltzmann simulations for characterizing the behavior of agglomerates with different morphologies, EUROMECH Colloquium 513
• [3] Cuendet M 2008 Molecular dynamics simulation, EMBL
• [4] Pham T, Schiller U D, Prakash J R and D¨unweg B 2009 J. Chem. Phys. 131 164114
• [5] Gao H and Wang L P 2010 Lattice Boltzmann simultaion of turbulent flow laden with finite-size particles, 7th International Conference on Multiphase Flow, ICMF
• [6] Hardy J, Pomeau Y and Pazzis O 1973 J. Math. Phys. 14 1746
• [7] R¨ohm D 2011 Lattice Boltzmann Simulations on GPUs, Master Thesis at University of Stuttgart
• [8] Asinari P 2001 Multi-Scale Analysis of Heat and Mass Transfer in Mini/Microstructures Ph. D. Thesis
• [9] Succi S 2001 The lattice Boltzmann equation for fluid dynamics and beyond, Oxford University Press
• [10] Boorse H A and Motz L 1966 The World of the Atom, Basic Books, 1
• [11] Feichtinger C, N. Th¨urey, H. J. Schmidt, Binder C and Iglberger K 2005 Drag Force Simulations of Particle Agglomerates with the Lattice-Boltzmann Method, 18th Symposium Simulationstechnique ASIM 45
• [12] www.espressomd.org
• [13] D¨unweg B and Ladd A J C 2009 Adv. Polym. Sci. 221 89
• [14] www.softmatterworld.org
• [15] Arnold A, Lenz O, Kesselheim S, Weeber R, Fahrenberger F, Roehm D, Kosovan P and Holm C 2013 ESPResSO 3.1: Molecular dynamics software for coarse-grained models, Springer-Verlag
• [16] Inci G 2012 Modeling Agglomeration of Nano-Particles in Molecular Dynamics (MD) Software, Master Thesis at University of Stuttgart
• [17] Iglberger K 2005 Lattice Boltzmann Simulation of Flow around Moving Particles
• [18] Iglberger K, Th¨urey N, Schmid H J and Feichtinger C 2005 Simulation of moving nano particles with the lattice Boltzmann method in 3D, Erlangen
• [19] Samson R J, Mulholland G W and Gentry J W 1987 Langmuir 3 272
• [20] Forrest S R and Witten T A 1979 J. Phys. A. Math. Gen. 12 109
• [21] Pierce F, Sorensen C M and Chakrabarti A 2006 Phys. Rev. 74 21411
• [22] Filippov A V, Zurita M, and Rosner D E 2000 J. Colloid Interace Sci. 229 261
• [23] Lenz O, Kesselheim S and Rempfer G ESPResSO 3: The lattice-Boltzmann-method in ESPResSO: Polymer diffusion
• [24] Isella L and Drossinos Y 2010 Phys. Rev. 82 11404
• [25] Soddy F 1909 Annales de Chimie et de Physique 18 1
• [26] Derksen J J and Eskin E 2011 Fluid Dyn. Mat. Processing 7 341