A data-driven multiscale model for reactive wetting simulations

Ray, Jaideep; Horner, Jeffrey Scott; Winter, Ian S.; Kemmenoe, David Jonathan; Arata, Edward Robert; Chandross, Michael E.; Roberts, Scott Alan; Grillet, Anne Mary

doi:10.1016/j.compfluid.2024.106259

Title: A data-driven multiscale model for reactive wetting simulations

Journal Article · 29 March 2024 · Computers and Fluids

DOI: https://doi.org/10.1016/j.compfluid.2024.106259 · OSTI ID:2338252

Ray, Jaideep ^[1]; Horner, Jeffrey Scott ^[2]; Winter, Ian S. ^[2]; Kemmenoe, David Jonathan ^[2]; Arata, Edward Robert ^[2]; Chandross, Michael E. ^[2];

^[2]; Grillet, Anne Mary ^[2]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Here, we describe a data-driven, multiscale technique to model reactive wetting of a silver–aluminum alloy on a Kovar™ (Fe-Ni-Co alloy) surface. We employ molecular dynamics simulations to elucidate the dependence of surface tension and wetting angle on the drop’s composition and temperature. A design of computational experiments is used to efficiently generate training data of surface tension and wetting angle from a limited number of molecular dynamics simulations. The simulation results are used to parameterize models of the material’s wetting properties and compute the uncertainty in the models due to limited data. The data-driven models are incorporated into an engineering-scale (continuum) model of a silver–aluminum sessile drop on a Kovar™ substrate. Model predictions of the wetting angle are compared with experiments of pure silver spreading on Kovar™ to quantify the model-form errors introduced by the limited training data versus the simplifications inherent in the molecular dynamics simulations. The paper presents innovations in the determination of “convergence” of noisy MD simulations before they are used to extract the wetting angle and surface tension, and the construction of their models which approximate physio-chemical processes that are left unresolved by the engineering-scale model. Together, these constitute a multiscale approach that integrates molecular-scale information into continuum scale models.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 2338252

Report Number(s):: SAND-2024-04577J

Journal Information:: Computers and Fluids, Journal Name: Computers and Fluids Vol. 276; ISSN 0045-7930

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (47)

Viscosity model for pure liquids based on Eyring theory and cubic EOS Macías-Salinas, Ricardo; García-Sánchez, Fernando; Hernández-Garduza, Otilio AIChE Journal, Vol. 49, Issue 3 https://doi.org/10.1002/aic.690490324	journal	March 2003
A level set method to study foam processing: a validation study: A LEVEL SET METHOD TO STUDY FOAM PROCESSING: A VALIDATION STUDY Rao, Rekha R.; Mondy, Lisa A.; Noble, David R. International Journal for Numerical Methods in Fluids, Vol. 68, Issue 11 https://doi.org/10.1002/fld.2671	journal	September 2011
A conformal decomposition finite element method for arbitrary discontinuities on moving interfaces: CDFEM FOR ARBITRARY DISCONTINUITIES ON MOVING INTERFACES Kramer, Richard M. J.; Noble, David R. International Journal for Numerical Methods in Engineering, Vol. 100, Issue 2 https://doi.org/10.1002/nme.4717	journal	June 2014
An analysis of a phase field model of a free boundary Caginalp, Gunduz Archive for Rational Mechanics and Analysis, Vol. 92, Issue 3 https://doi.org/10.1007/BF00254827	journal	September 1986
Atomistic simulations of reactive wetting in metallic systems Webb, E. B.; Hoyt, J. J.; Grest, G. S. Journal of Materials Science, Vol. 40, Issue 9-10 https://doi.org/10.1007/s10853-005-1946-3	journal	May 2005
The Apparent Contact Angle and Wetted Area of Active Alloys on Silicon Carbide as a Function of the Temperature and the Surface Roughness: A Multivariate Approach Tillmann, Wolfgang; Pfeiffer, Jan; Wojarski, Lukas Metallurgical and Materials Transactions A, Vol. 46, Issue 8 https://doi.org/10.1007/s11661-015-2938-9	journal	May 2015
Finite Element Analysis of Thermal Effects on Brazed Cold Diamond Grit Meng, Fanling; Liu, Aiguo; Sun, Huanhuan Transactions of the Indian Institute of Metals, Vol. 68, Issue 5 https://doi.org/10.1007/s12666-015-0516-x	journal	February 2015
Volume of fluid (VOF) method for the dynamics of free boundaries Hirt, C. W.; Nichols, B. D. Journal of Computational Physics, Vol. 39, Issue 1 https://doi.org/10.1016/0021-9991(81)90145-5	journal	January 1981
A visual measurement of contact angles in a molecular-dynamics simulation Nijmeijer, M. J. P.; Bruin, C.; Bakker, A. F. Physica A: Statistical Mechanics and its Applications, Vol. 160, Issue 2 https://doi.org/10.1016/0378-4371(89)90414-7	journal	October 1989
Wettability of SiO2 and oxidized SiC by aluminium Laurent, V.; Chatain, D.; Eustathopoulos, N. Materials Science and Engineering: A, Vol. 135 https://doi.org/10.1016/0921-5093(91)90542-U	journal	March 1991
Dynamics of braze spreading Ambrose, J. C.; Nicholas, M. G.; Stoneham, A. M. Acta Metallurgica et Materialia, Vol. 40, Issue 10 https://doi.org/10.1016/0956-7151(92)90317-8	journal	October 1992
Arbitrary Lagrangian Eulerian finite element analysis of free surface flow Braess, Henning; Wriggers, Peter Computer Methods in Applied Mechanics and Engineering, Vol. 190, Issue 1-2 https://doi.org/10.1016/S0045-7825(99)00416-8	journal	October 2000
Reactive spreading: adsorption, ridging and compound formation Saiz, E.; Cannon, R. M.; Tomsia, A. P. Acta Materialia, Vol. 48, Issue 18-19 https://doi.org/10.1016/S1359-6454(00)00231-7	journal	December 2000
Molecular dynamics simulations of reactive wetting Webb III, E. Scripta Materialia, Vol. 47, Issue 6 https://doi.org/10.1016/S1359-6462(02)00155-0	journal	September 2002
Dissolutive wetting of Ag on Cu: A molecular dynamics simulation study Webb, Edmund B.; Grest, Gary S.; Heine, David R. Acta Materialia, Vol. 53, Issue 11 https://doi.org/10.1016/j.actamat.2005.03.021	journal	June 2005
Nonreactive wetting kinetics of binary alloys: A molecular dynamics study Benhassine, M.; Saiz, E.; Tomsia, A. P. Acta Materialia, Vol. 59, Issue 3 https://doi.org/10.1016/j.actamat.2010.10.039	journal	February 2011
A diffuse-interface model of reactive wetting with intermetallic formation Villanueva, W.; Boettinger, W. J.; McFadden, G. B. Acta Materialia, Vol. 60, Issue 9 https://doi.org/10.1016/j.actamat.2012.03.047	journal	May 2012
A phase-field study on the formation of the intermetallic Al2Au phase in the Al–Au system Wang, Fei; Nestler, Britta Acta Materialia, Vol. 95 https://doi.org/10.1016/j.actamat.2015.05.002	journal	August 2015
Phase-field modeling of reactive wetting and growth of the intermetallic Al2Au phase in the Al-Au system Wang, Fei; Reiter, Andreas; Kellner, Michael Acta Materialia, Vol. 146 https://doi.org/10.1016/j.actamat.2017.12.015	journal	March 2018
Numerical simulation and experimental analysis of vacuum brazing for steel/cermet Barrena, M. I.; Gómez de Salazar, J. M.; Gómez-Vacas, M. Ceramics International, Vol. 40, Issue 7 https://doi.org/10.1016/j.ceramint.2014.03.033	journal	August 2014
Review of non-reactive and reactive wetting of liquids on surfaces Kumar, Girish; Prabhu, K. Narayan Advances in Colloid and Interface Science, Vol. 133, Issue 2 https://doi.org/10.1016/j.cis.2007.04.009	journal	June 2007
Surface tension of liquid metals and alloys — Recent developments Egry, I.; Ricci, E.; Novakovic, R. Advances in Colloid and Interface Science, Vol. 159, Issue 2 https://doi.org/10.1016/j.cis.2010.06.009	journal	September 2010
Kinetic analysis of wetting and spreading at high temperatures: A review Lin, Qiaoli; Xie, Kaibin; Sui, Ran Advances in Colloid and Interface Science, Vol. 305 https://doi.org/10.1016/j.cis.2022.102698	journal	July 2022
Numerical modeling of the non-isothermal liquid droplet impact on a hot solid substrate Ganesan, Sashikumaar; Rajasekaran, Sangeetha; Tobiska, Lutz International Journal of Heat and Mass Transfer, Vol. 78 https://doi.org/10.1016/j.ijheatmasstransfer.2014.07.019	journal	November 2014
A verified conformal decomposition finite element method for implicit, many-material geometries Roberts, Scott A.; Mendoza, Hector; Brunini, Victor E. Journal of Computational Physics, Vol. 375 https://doi.org/10.1016/j.jcp.2018.08.022	journal	December 2018
Three-dimensional numerical simulation of brazed residual stress and its high-temperature redistribution for stainless steel plate-fin structure Jiang, W. C.; Gong, J. M.; Tu, S. D. Materials Science and Engineering: A, Vol. 499, Issue 1-2 https://doi.org/10.1016/j.msea.2007.11.118	journal	January 2009
The moving contact line: the slip boundary condition Dussan V., E. B. Journal of Fluid Mechanics, Vol. 77, Issue 4 https://doi.org/10.1017/S0022112076002838	journal	October 1976
The dynamics of the spreading of liquids on a solid surface. Part 1. Viscous flow Cox, R. G. Journal of Fluid Mechanics, Vol. 168, Issue -1 https://doi.org/10.1017/S0022112086000332	journal	July 1986
Reynolds averaged turbulence modelling using deep neural networks with embedded invariance Ling, Julia; Kurzawski, Andrew; Templeton, Jeremy Journal of Fluid Mechanics, Vol. 807 https://doi.org/10.1017/jfm.2016.615	journal	October 2016
Reactive Spreading Dynamics of Molten Polymer Liquids Zhang, Yichuan; Zhang, Hanqi; Guo, Mingming Macromolecules, Vol. 56, Issue 3 https://doi.org/10.1021/acs.macromol.2c02530	journal	January 2023
Wetting under chemical equilibrium and nonequilibrium conditions Aksay, Ilhan A.; Hoge, Carl E.; Pask, Joseph A. The Journal of Physical Chemistry, Vol. 78, Issue 12 https://doi.org/10.1021/j100605a009	journal	June 1974
Computer simulation of the liquid–solid–vapour contact angle Saville, Graham J. Chem. Soc., Faraday Trans. 2, Vol. 73, Issue 7 https://doi.org/10.1039/F29777301122	journal	January 1977
The Statistical Mechanical Theory of Surface Tension Kirkwood, John G.; Buff, Frank P. The Journal of Chemical Physics, Vol. 17, Issue 3 https://doi.org/10.1063/1.1747248	journal	March 1949
Contact angles from Young’s equation in molecular dynamics simulations Jiang, Hao; Müller-Plathe, Florian; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 147, Issue 8 https://doi.org/10.1063/1.4994088	journal	August 2017
Finite element analysis and simulation of adhesive bonding, soldering and brazing an addendum: a bibliography (1996 2002) Mackerle, Jaroslav Modelling and Simulation in Materials Science and Engineering, Vol. 10, Issue 6 https://doi.org/10.1088/0965-0393/10/6/304	journal	September 2002
A stopping criterion for Markov chains when generating independent random graphs Ray, J.; Pinar, A.; Seshadhri, C. Journal of Complex Networks, Vol. 3, Issue 2 https://doi.org/10.1093/comnet/cnu041	journal	December 2014
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys Foiles, S. M.; Baskes, M. I.; Daw, M. S. Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/PhysRevB.33.7983	journal	June 1986
Phase stability of fcc alloys with the embedded-atom method Johnson, R. A. Physical Review B, Vol. 41, Issue 14 https://doi.org/10.1103/PhysRevB.41.9717	journal	May 1990
Molecular-dynamics study of surface segregation in liquid semiconductor alloys Yu, Wenbin; Stroud, D. Physical Review B, Vol. 56, Issue 19 https://doi.org/10.1103/PhysRevB.56.12243	journal	November 1997
Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers Zhou, X. W.; Johnson, R. A.; Wadley, H. N. G. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144113	journal	April 2004
Direct measurement of the apparent slip length Joseph, Pierre; Tabeling, Patrick Physical Review E, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevE.71.035303	journal	March 2005
A Machine Learning Approach for Determining the Turbulent Diffusivity in Film Cooling Flows Milani, Pedro M.; Ling, Julia; Saez-Mischlich, Gonzalo Journal of Turbomachinery, Vol. 140, Issue 2 https://doi.org/10.1115/1.4038275	journal	December 2017
A Conformal Decomposition Finite Element Method for Dynamic Wetting Applications Noble, David R.; Kucala, Alec; Martinez, Mario J. ASME 2017 Fluids Engineering Division Summer Meeting, Volume 1B, Symposia: Fluid Measurement and Instrumentation; Fluid Dynamics of Wind Energy; Renewable and Sustainable Energy Conversion; Energy and Process Engineering; Microfluidics and Nanofluidics; Development and Applications in Computational Fluid Dynamics; DNS/LES and Hybrid RANS/LES Methods https://doi.org/10.1115/FEDSM2017-69378	conference	October 2017
Bayesian Calibration of the Community Land Model Using Surrogates Ray, J.; Hou, Z.; Huang, M. SIAM/ASA Journal on Uncertainty Quantification, Vol. 3, Issue 1 https://doi.org/10.1137/140957998	journal	January 2015
Robust Bayesian Calibration of a k−ε Model for Compressible Jet-in-Crossflow Simulations Ray, Jaideep; Dechant, Lawrence; Lefantzi, Sophia AIAA Journal, Vol. 56, Issue 12 https://doi.org/10.2514/1.J057204	journal	December 2018
Interface Reactions Responsible for Run-Out in Active Brazing: Part 1 Welding Journal, Vol. 97, Issue 2 https://doi.org/10.29391/2018.97.004	journal	February 2018
Wetting by Liquid Metals—Application in Materials Processing: The Contribution of the Grenoble Group Eustathopoulos, Nicolas Metals, Vol. 5, Issue 1 https://doi.org/10.3390/met5010350	journal	March 2015

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71 CLASSICAL AND QUANTUM MECHANICS
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Title: A data-driven multiscale model for reactive wetting simulations

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