Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs

Kiyani, Elham; Kooshkbaghi, Mahdi; Shukla, Khemraj; Koneru, Rahul Babu; Li, Zhen; Bravo, Luis; Ghoshal, Anindya; Karniadakis, George Em; Karttunen, Mikko

doi:10.1017/jfm.2024.270

Title: Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs

Journal Article · 16 April 2024 · Journal of Fluid Mechanics

DOI: https://doi.org/10.1017/jfm.2024.270 · OSTI ID:2337735

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The molten sand that is a mixture of calcia, magnesia, alumina and silicate, known as CMAS, is characterized by its high viscosity, density and surface tension. The unique properties of CMAS make it a challenging material to deal with in high-temperature applications, requiring innovative solutions and materials to prevent its buildup and damage to critical equipment. Here, we use multiphase many-body dissipative particle dynamics simulations to study the wetting dynamics of highly viscous molten CMAS droplets. The simulations are performed in three dimensions, with varying initial droplet sizes and equilibrium contact angles. We propose a parametric ordinary differential equation (ODE) that captures the spreading radius behaviour of the CMAS droplets. The ODE parameters are then identified based on the physics-informed neural network (PINN) framework. Subsequently, the closed-form dependency of parameter values found by the PINN on the initial radii and contact angles are given using symbolic regression. Finally, we employ Bayesian PINNs (B-PINNs) to assess and quantify the uncertainty associated with the discovered parameters. In brief, this study provides insight into spreading dynamics of CMAS droplets by fusing simple parametric ODE modelling and state-of-the-art machine-learning techniques.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0023389

OSTI ID:: 2337735

Journal Information:: Journal of Fluid Mechanics, Journal Name: Journal of Fluid Mechanics Vol. 985; ISSN 0022-1120

Publisher:: Cambridge University Press (CUP)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (67)

Applications of Dissipative Particle Dynamics Groot, Robert D. Novel Methods in Soft Matter Simulations https://doi.org/10.1007/978-3-540-39895-0_1	book	February 2004
Symbolic Regression Analysis Billard, Lynne; Diday, Edwin Classification, Clustering, and Data Analysis https://doi.org/10.1007/978-3-642-56181-8_31	book	January 2002
Crystallization of condensation droplets on a liquid surface Pitois, O.; François, B. Colloid & Polymer Science, Vol. 277, Issue 6 https://doi.org/10.1007/s003960050427	journal	June 1999
Physics-Informed Neural Network for Ultrasound Nondestructive Quantification of Surface Breaking Cracks Shukla, Khemraj; Di Leoni, Patricio Clark; Blackshire, James Journal of Nondestructive Evaluation, Vol. 39, Issue 3 https://doi.org/10.1007/s10921-020-00705-1	journal	August 2020
Modified Hamiltonian Monte Carlo for Bayesian inference Radivojević, Tijana; Akhmatskaya, Elena Statistics and Computing, Vol. 30, Issue 2 https://doi.org/10.1007/s11222-019-09885-x	journal	July 2019
Physics-informed neural networks for high-speed flows Mao, Zhiping; Jagtap, Ameya D.; Karniadakis, George Em Computer Methods in Applied Mechanics and Engineering, Vol. 360 https://doi.org/10.1016/j.cma.2019.112789	journal	March 2020
Data-driven identification of 2D Partial Differential Equations using extracted physical features Meidani, Kazem; Barati Farimani, Amir Computer Methods in Applied Mechanics and Engineering, Vol. 381 https://doi.org/10.1016/j.cma.2021.113831	journal	August 2021
A framework based on symbolic regression coupled with eXtended Physics-Informed Neural Networks for gray-box learning of equations of motion from data Kiyani, Elham; Shukla, Khemraj; Karniadakis, George Em Computer Methods in Applied Mechanics and Engineering, Vol. 415 https://doi.org/10.1016/j.cma.2023.116258	journal	October 2023
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
A dissipative particle dynamics method for arbitrarily complex geometries Li, Zhen; Bian, Xin; Tang, Yu-Hang Journal of Computational Physics, Vol. 355 https://doi.org/10.1016/j.jcp.2017.11.014	journal	February 2018
Physics-informed neural networks: A deep learning framework for solving forward and inverse problems involving nonlinear partial differential equations Raissi, M.; Perdikaris, P.; Karniadakis, G. E. Journal of Computational Physics, Vol. 378 https://doi.org/10.1016/j.jcp.2018.10.045	journal	February 2019
B-PINNs: Bayesian physics-informed neural networks for forward and inverse PDE problems with noisy data Yang, Liu; Meng, Xuhui; Karniadakis, George Em Journal of Computational Physics, Vol. 425 https://doi.org/10.1016/j.jcp.2020.109913	journal	January 2021
Effects of cation substitution and temperature on the interaction between thermal barrier oxides and molten CMAS Poerschke, David L.; Levi, Carlos G. Journal of the European Ceramic Society, Vol. 35, Issue 2 https://doi.org/10.1016/j.jeurceramsoc.2014.09.006	journal	February 2015
Estimation of CMAS infiltration depth in EB-PVD TBCs: A new constraint model supported with experimental approach Naraparaju, Ravisankar; Gomez Chavez, Juan J.; Niemeyer, Philipp Journal of the European Ceramic Society, Vol. 39, Issue 9 https://doi.org/10.1016/j.jeurceramsoc.2019.02.040	journal	August 2019
Many-body dissipative particle dynamics (MDPD) simulation of a pseudoplastic yield-stress fluid with surface tension in some flow processes Lei, Lijie; Bertevas, Erwan Louis; Khoo, Boo Cheong Journal of Non-Newtonian Fluid Mechanics, Vol. 260 https://doi.org/10.1016/j.jnnfm.2018.07.006	journal	October 2018
High temperature viscosity of calcium-magnesium-aluminosilicate glass from synthetic sand Wiesner, Valerie L.; Vempati, Udaya K.; Bansal, Narottam P. Scripta Materialia, Vol. 124 https://doi.org/10.1016/j.scriptamat.2016.07.020	journal	November 2016
CMAS degradation of environmental barrier coatings Grant, Kendra M.; Krämer, Stephan; Löfvander, Jan P. A. Surface and Coatings Technology, Vol. 202, Issue 4-7 https://doi.org/10.1016/j.surfcoat.2007.06.045	journal	December 2007
Calcium–magnesium–alumino-silicate (CMAS) degradation of EB-PVD thermal barrier coatings: Characterization of CMAS damage on ex-service high pressure blade TBCs Vidal-Setif, M. H.; Chellah, N.; Rio, C. Surface and Coatings Technology, Vol. 208 https://doi.org/10.1016/j.surfcoat.2012.07.074	journal	September 2012
A theory on the spreading of impacting droplets Gordillo, José Manuel; Riboux, Guillaume; Quintero, Enrique S. Journal of Fluid Mechanics, Vol. 866 https://doi.org/10.1017/jfm.2019.117	journal	March 2019
A Mori–Zwanzig Dissipative Particle Dynamics Approach for Anisotropic Coarse Grained Molecular Dynamics Chan, Ka Chun; Li, Zhen; Wenzel, Wolfgang Journal of Chemical Theory and Computation, Vol. 19, Issue 3 https://doi.org/10.1021/acs.jctc.2c00960	journal	January 2023
Universal Aspects of Droplet Spreading Dynamics in Newtonian and Non-Newtonian Fluids Gorin, Benjamin; Di Mauro, Gabrielle; Bonn, Daniel Langmuir, Vol. 38, Issue 8 https://doi.org/10.1021/acs.langmuir.1c03288	journal	February 2022
Coarse Grained Simulations of the Electrolytes at the Water–Air Interface from Many Body Dissipative Particle Dynamics Ghoufi, Aziz; Malfreyt, Patrice Journal of Chemical Theory and Computation, Vol. 8, Issue 3 https://doi.org/10.1021/ct200833s	journal	February 2012
Droplet Spreading: Partial Wetting Regime Revisited de Ruijter, M. J.; De Coninck, J.; Oshanin, G. Langmuir, Vol. 15, Issue 6 https://doi.org/10.1021/la971301y	journal	March 1999
Volcanic ash melting under conditions relevant to ash turbine interactions Song, Wenjia; Lavallée, Yan; Hess, Kai-Uwe Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10795	journal	March 2016
Self-cleaning of a hydrophobic surface by a rolling water droplet Hassan, Ghassan; Yilbas, Bekir Sami; Al-Sharafi, Abdullah Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-42318-3	journal	April 2019
A viscous switch for liquid-liquid dewetting Edwards, A. M. J.; Ledesma-Aguilar, R.; Newton, M. I. Communications Physics, Vol. 3, Issue 1 https://doi.org/10.1038/s42005-020-0284-8	journal	January 2020
Physics-informed machine learning Karniadakis, George Em; Kevrekidis, Ioannis G.; Lu, Lu Nature Reviews Physics, Vol. 3, Issue 6 https://doi.org/10.1038/s42254-021-00314-5	journal	May 2021
Bioinspired self-cleaning surfaces with superhydrophobicity, superoleophobicity, and superhydrophilicity Nishimoto, Shunsuke; Bhushan, Bharat RSC Adv., Vol. 3, Issue 3 https://doi.org/10.1039/C2RA21260A	journal	January 2013
Multiscale modeling of emergent materials: biological and soft matter Murtola, Teemu; Bunker, Alex; Vattulainen, Ilpo Physical Chemistry Chemical Physics, Vol. 11, Issue 12 https://doi.org/10.1039/b818051b	journal	January 2009
Short time dynamics of viscous drop spreading Eddi, A.; Winkels, K. G.; Snoeijer, J. H. Physics of Fluids, Vol. 25, Issue 1 https://doi.org/10.1063/1.4788693	journal	January 2013
Three dimensional flow structures in a moving droplet on substrate: A dissipative particle dynamics study Li, Zhen; Hu, Guo-Hui; Wang, Zhi-Liang Physics of Fluids, Vol. 25, Issue 7 https://doi.org/10.1063/1.4812366	journal	July 2013
A comparative study of coarse-graining methods for polymeric fluids: Mori-Zwanzig vs. iterative Boltzmann inversion vs. stochastic parametric optimization Li, Zhen; Bian, Xin; Yang, Xiu The Journal of Chemical Physics, Vol. 145, Issue 4 https://doi.org/10.1063/1.4959121	journal	July 2016
Perspective: Dissipative particle dynamics Español, Pep; Warren, Patrick B. The Journal of Chemical Physics, Vol. 146, Issue 15 https://doi.org/10.1063/1.4979514	journal	April 2017
Many-body dissipative particle dynamics modeling of fluid flow in fine-grained nanoporous shales Xia, Yidong; Goral, Jan; Huang, Hai Physics of Fluids, Vol. 29, Issue 5 https://doi.org/10.1063/1.4981136	journal	May 2017
Coarse-scale PDEs from fine-scale observations via machine learning Lee, Seungjoon; Kooshkbaghi, Mahdi; Spiliotis, Konstantinos Chaos: An Interdisciplinary Journal of Nonlinear Science, Vol. 30, Issue 1 https://doi.org/10.1063/1.5126869	journal	January 2020
A review of many-body dissipative particle dynamics (MDPD): Theoretical models and its applications Zhao, Jiayi; Chen, Shuo; Zhang, Kaixuan Physics of Fluids, Vol. 33, Issue 11 https://doi.org/10.1063/5.0065538	journal	November 2021
Slip-mediated dewetting of polymer microdroplets McGraw, Joshua D.; Chan, Tak Shing; Maurer, Simon Proceedings of the National Academy of Sciences, Vol. 113, Issue 5 https://doi.org/10.1073/pnas.1513565113	journal	January 2016
Discovering governing equations from data by sparse identification of nonlinear dynamical systems Brunton, Steven L.; Proctor, Joshua L.; Kutz, J. Nathan Proceedings of the National Academy of Sciences, Vol. 113, Issue 15 https://doi.org/10.1073/pnas.1517384113	journal	March 2016
Variational Inference: A Review for Statisticians Blei, David M.; Kucukelbir, Alp; McAuliffe, Jon D. Journal of the American Statistical Association, Vol. 112, Issue 518 https://doi.org/10.1080/01621459.2017.1285773	journal	July 2016
A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water Rao, Qi; Xia, Yidong; Li, Jiaoyan Molecular Simulation, Vol. 47, Issue 4 https://doi.org/10.1080/08927022.2021.1876233	journal	February 2021
Calcia–magnesia–alumina–silicate (CMAS) attack mechanisms and roadmap towards Sandphobic thermal and environmental barrier coatings Nieto, Andy; Agrawal, Richa; Bravo, Luis International Materials Reviews, Vol. 66, Issue 7 https://doi.org/10.1080/09506608.2020.1824414	journal	October 2020
III. The spreading of fluids on glass Hardy, W. B. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 38, Issue 223 https://doi.org/10.1080/14786440708635928	journal	July 1919
A numerical approach to the testing of the fission hypothesis Lucy, L. B. The Astronomical Journal, Vol. 82 https://doi.org/10.1086/112164	journal	December 1977
The spreading of silicone oil drops on horizontal surfaces Tanner, L. H. Journal of Physics D: Applied Physics, Vol. 12, Issue 9 https://doi.org/10.1088/0022-3727/12/9/009	journal	September 1979
Estimates on the generalization error of physics-informed neural networks for approximating a class of inverse problems for PDEs Mishra, Siddhartha; Molinaro, Roberto IMA Journal of Numerical Analysis, Vol. 42, Issue 2 https://doi.org/10.1093/imanum/drab032	journal	June 2021
Machine-learning-based data-driven discovery of nonlinear phase-field dynamics Kiyani, Elham; Silber, Steven; Kooshkbaghi, Mahdi Physical Review E, Vol. 106, Issue 6 https://doi.org/10.1103/PhysRevE.106.065303	journal	December 2022
Vapor-liquid coexistence in many-body dissipative particle dynamics Warren, P. B. Physical Review E, Vol. 68, Issue 6 https://doi.org/10.1103/PhysRevE.68.066702	journal	December 2003
Initial spreading of low-viscosity drops on partially wetting surfaces Winkels, Koen G.; Weijs, Joost H.; Eddi, Antonin Physical Review E, Vol. 85, Issue 5 https://doi.org/10.1103/PhysRevE.85.055301	journal	May 2012
Droplet impact on soft viscoelastic surfaces Chen, Longquan; Bonaccurso, Elmar; Deng, Peigang Physical Review E, Vol. 94, Issue 6 https://doi.org/10.1103/PhysRevE.94.063117	journal	December 2016
Quantifying the dynamic spreading of a molten sand droplet using multiphase mesoscopic simulations Koneru, Rahul Babu; Flatau, Alison; Li, Zhen Physical Review Fluids, Vol. 7, Issue 10 https://doi.org/10.1103/PhysRevFluids.7.103602	journal	October 2022
Beyond Tanner’s Law: Crossover between Spreading Regimes of a Viscous Droplet on an Identical Film Cormier, Sara L.; McGraw, Joshua D.; Salez, Thomas Physical Review Letters, Vol. 109, Issue 15 https://doi.org/10.1103/PhysRevLett.109.154501	journal	October 2012
Molecular dynamics of a microscopic droplet on solid surface Nieminen, J. A.; Abraham, D. B.; Karttunen, M. Physical Review Letters, Vol. 69, Issue 1 https://doi.org/10.1103/PhysRevLett.69.124	journal	July 1992
Hydrodynamic Bubble Coarsening in Off-Critical Vapor-Liquid Phase Separation Warren, Patrick B. Physical Review Letters, Vol. 87, Issue 22 https://doi.org/10.1103/PhysRevLett.87.225702	journal	November 2001
Topography Driven Spreading McHale, G.; Shirtcliffe, N. J.; Aqil, S. Physical Review Letters, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRevLett.93.036102	journal	July 2004
Wetting: statics and dynamics de Gennes, P. G. Reviews of Modern Physics, Vol. 57, Issue 3, p. 827-863 https://doi.org/10.1103/RevModPhys.57.827	journal	July 1985
Wetting and spreading Bonn, Daniel; Eggers, Jens; Indekeu, Joseph Reviews of Modern Physics, Vol. 81, Issue 2 https://doi.org/10.1103/RevModPhys.81.739	journal	May 2009
A Toolkit for Data-Driven Discovery of Governing Equations in High-Noise Regimes Delahunt, Charles B.; Kutz, J. Nathan IEEE Access, Vol. 10 https://doi.org/10.1109/ACCESS.2022.3159335	journal	January 2022
A Critical Review of Physical Models in High Temperature Multiphase Fluid Dynamics: Turbulent Transport and Particle-Wall Interactions Jain, Nishan; Le Moine, Alexandra; Chaussonnet, Geoffroy Applied Mechanics Reviews, Vol. 73, Issue 4 https://doi.org/10.1115/1.4051503	journal	July 2021
On the Spreading of Liquids on Solid Surfaces: Static and Dynamic Contact Lines Dussan, E. B. Annual Review of Fluid Mechanics, Vol. 11, Issue 1 https://doi.org/10.1146/annurev.fl.11.010179.002103	journal	January 1979
The degradation of thermal barrier coatings by molten deposits: introducing the concept of basicity Ndamka, N. L.; Wellman, R. G.; Nicholls, J. R. Materials at High Temperatures, Vol. 33, Issue 1 https://doi.org/10.1179/1878641315Y.0000000017	journal	January 2016
MCMC Using Hamiltonian Dynamics Neal, Radford; Brooks, Steve; Gelman, Andrew Handbook of Markov Chain Monte Carlo https://doi.org/10.1201/b10905-6	book	May 2011
Statistical Mechanics of Dissipative Particle Dynamics Español, P.; Warren, P. Europhysics Letters (EPL), Vol. 30, Issue 4 https://doi.org/10.1209/0295-5075/30/4/001	journal	May 1995
Technical Note—Nonlinear Least Squares Estimation of New Product Diffusion Models Srinivasan, V.; Mason, Charlotte H. Marketing Science, Vol. 5, Issue 2 https://doi.org/10.1287/mksc.5.2.169	journal	May 1986
Physics-informed neural networks for inverse problems in nano-optics and metamaterials Chen, Yuyao; Lu, Lu; Karniadakis, George Em Optics Express, Vol. 28, Issue 8 https://doi.org/10.1364/OE.384875	journal	January 2020
Thermal-barrier coatings for more efficient gas-turbine engines Clarke, David R.; Oechsner, Matthias; Padture, Nitin P. MRS Bulletin, Vol. 37, Issue 10 https://doi.org/10.1557/mrs.2012.232	journal	October 2012
Bayesian Neural Networks Bishop, Christopher M. Journal of the Brazilian Computer Society, Vol. 4, Issue 1 https://doi.org/10.1590/S0104-65001997000200006	journal	July 1997
Emergent Spaces for Coupled Oscillators Thiem, Thomas N.; Kooshkbaghi, Mahdi; Bertalan, Tom Frontiers in Computational Neuroscience, Vol. 14 https://doi.org/10.3389/fncom.2020.00036	journal	May 2020

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Title: Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs

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