{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T22:55:43Z","timestamp":1777676143907,"version":"3.51.4"},"reference-count":47,"publisher":"SAGE Publications","issue":"2","license":[{"start":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T00:00:00Z","timestamp":1789603200000},"content-version":"vor","delay-in-days":365,"URL":"http:\/\/www.sagepub.com\/licence-information-for-chorus"},{"start":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T00:00:00Z","timestamp":1758067200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.sagepub.com\/page\/policies\/text-and-data-mining-license"}],"funder":[{"DOI":"10.13039\/100006168","name":"National Nuclear Security Administration","doi-asserted-by":"publisher","award":["DE-NA0003961"],"award-info":[{"award-number":["DE-NA0003961"]}],"id":[{"id":"10.13039\/100006168","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["journals.sagepub.com"],"crossmark-restriction":true},"short-container-title":["The International Journal of High Performance Computing Applications"],"published-print":{"date-parts":[[2026,3]]},"abstract":"<jats:p>\n                    This paper presents a comprehensive performance and scaling analysis of direct numerical simulations for reacting boundary layers, focusing on slab burner configurations. Using a PETSc-based finite volume CFD framework, the study evaluates the scalability and computational cost of flow, chemistry, and radiation evaluations across 2D and 3D simulations. Polymethyl methacrylate (PMMA) is the fuel with pure\n                    <jats:italic toggle=\"yes\">O<\/jats:italic>\n                    <jats:sub>2<\/jats:sub>\n                    as the oxidizer, modeled using a detailed chemical kinetics mechanism with 113 species and 660 reactions. A ray-tracing-based radiation solver, designed for distributed memory applications, is implemented to model radiation heat transfer. Parallel scalability is analyzed for the coupled flow, chemistry, and radiation heat transfer processes. Weak and strong scaling studies are conducted on up to 15,000 computational ranks, revealing robust performance when flow cells exceed 200 per rank. Chemistry evaluations dominate the computational cost in large 3D simulations, accounting for approximately 40% of the total runtime, while flow processes contribute around 35%, and radiation solver contributions remain below 10% due to reduced evaluation frequencies. GPU accelerated chemistry evaluation, implemented with Zero-RK, demonstrates significant promise, achieving up to a 4x speedup for workloads exceeding 30,000 cells per GPU. However, diminishing returns are observed for smaller workloads due to CPU-GPU communication overhead. This study identifies key challenges, including memory bottlenecks and the effects of domain partitioning on flow scalability, while highlighting the potential of GPU-accelerated chemistry to reduce computational costs. These findings provide realizable run configurations for 2D, 3D, and GPU-accelerated cases, offering insights for optimizing reactive flow solvers.\n                  <\/jats:p>","DOI":"10.1177\/10943420251374921","type":"journal-article","created":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T10:16:26Z","timestamp":1758104186000},"page":"142-157","update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":0,"title":["Direct numerical simulations for hybrid rocket boundary layers: Performance modeling and scaling"],"prefix":"10.1177","volume":"40","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-0983-1521","authenticated-orcid":false,"given":"Kolos","family":"Retfalvi","sequence":"first","affiliation":[{"name":"University at Buffalo"},{"name":"The State University of New York"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Russell","family":"Whitesides","sequence":"additional","affiliation":[{"name":"Lawrence Livermore National Laboratory"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Matthew T","family":"McGurn","sequence":"additional","affiliation":[{"name":"University at Buffalo"},{"name":"The State University of New York"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Matthew G","family":"Knepley","sequence":"additional","affiliation":[{"name":"University at Buffalo"},{"name":"The State University of New York"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Paul E","family":"DesJardin","sequence":"additional","affiliation":[{"name":"University at Buffalo"},{"name":"The State University of New York"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"179","published-online":{"date-parts":[[2025,9,17]]},"reference":[{"key":"e_1_3_3_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compfluid.2016.03.017"},{"key":"e_1_3_3_3_1","unstructured":"AlOnazi A Keyes D Lastovetsky A et al. (2015) Design and optimization of openfoam-based cfd applications for hybrid and heterogeneous hpc platforms. ArXiv Preprint arXiv:1505.07630."},{"key":"e_1_3_3_4_1","volume-title":"Automated Generation of Chemical Kinetic Reaction Mechanisms for Combustion of Hybrid Rocket Fuels - Large Alkanes and Poly Methyl Methacrylate (PMMA)","author":"Amiri VR","year":"2024","unstructured":"Amiri VR (2024) Automated Generation of Chemical Kinetic Reaction Mechanisms for Combustion of Hybrid Rocket Fuels - Large Alkanes and Poly Methyl Methacrylate (PMMA). PhD Thesis, The State University of New York, Buffalo."},{"key":"e_1_3_3_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2021.111395"},{"key":"e_1_3_3_6_1","doi-asserted-by":"publisher","unstructured":"Balay S Abhyankar S Adams MF et al. (2024a) PETSc\/TAO users manual. Argonne National Laboratory Technical Report ANL-21\/39 - Revision 3.22. DOI: 10.2172\/2205494.","DOI":"10.2172\/2205494"},{"key":"e_1_3_3_7_1","unstructured":"Balay S Abhyankar S Adams MF et al. (2024b) PETSc web page. https:\/\/petsc.org\/"},{"key":"e_1_3_3_8_1","doi-asserted-by":"crossref","unstructured":"Barwey S Raman V (2020) A neural network inspired formulation of chemical kinetics. ArXiv Preprint arXiv:2008.08483.","DOI":"10.3390\/en14092710"},{"key":"e_1_3_3_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2007.01.007"},{"key":"e_1_3_3_10_1","doi-asserted-by":"crossref","unstructured":"Chang J Fabien MS Knepley MG et al. (2018) Comparative study of finite element methods using the time-accuracy-size (tas) spectrum analysis. ArXiv Preprint arXiv:1802.07832.","DOI":"10.1137\/18M1172260"},{"key":"e_1_3_3_11_1","unstructured":"CHREST UaB (2024) Ablative boundary layers at the exascale. https:\/\/github.com\/UBCHREST\/ablate"},{"key":"e_1_3_3_12_1","doi-asserted-by":"crossref","unstructured":"Christoudias T Kirfel T Kerkweg A et al. (2021) Gpu optimizations for atmospheric chemical kinetics. In: The International Conference on High Performance Computing in Asia-Pacific Region HPC Asia 2021 Jeju South Korea 20\u201322 January 2021 pp. 136\u2013138. ACM.","DOI":"10.1145\/3432261.3439863"},{"key":"e_1_3_3_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compfluid.2020.104787"},{"key":"e_1_3_3_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.proci.2022.06.030"},{"key":"e_1_3_3_15_1","doi-asserted-by":"crossref","unstructured":"Fischer PF (2015) Scaling limits for pde-based simulation (invited). In: 22nd AIAA Computational Fluid Dynamics Conference Dallas TX 22\u201326 June 2015. American Institute of Aeronautics and Astronautics.","DOI":"10.2514\/6.2015-3049"},{"key":"e_1_3_3_16_1","doi-asserted-by":"publisher","DOI":"10.1115\/1.4039735"},{"key":"e_1_3_3_17_1","doi-asserted-by":"publisher","DOI":"10.1080\/10618562.2020.1778168"},{"key":"e_1_3_3_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/fld.5297"},{"key":"e_1_3_3_19_1","doi-asserted-by":"publisher","unstructured":"Goodwin DG Moffat HK Speth RL (2017) Cantera: an object-oriented software toolkit for chemical kinetics thermodynamics and transport processes. Version 2.3.0. DOI: 10.5281\/zenodo.170284.","DOI":"10.5281\/zenodo.170284"},{"key":"e_1_3_3_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2023.113002"},{"key":"e_1_3_3_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.proci.2024.105381"},{"key":"e_1_3_3_22_1","doi-asserted-by":"crossref","unstructured":"Hassan HA Rabhy OO Mohamed SA (2020) Performance study of cfd pressure-based solver on hpc. In: 2020 IEEE International Symposium on Signal Processing and Information Technology (ISSPIT) Louisville KY USA 09\u201311 December 2020. IEEE.","DOI":"10.1109\/ISSPIT51521.2020.9408945"},{"key":"e_1_3_3_23_1","doi-asserted-by":"publisher","DOI":"10.1177\/10943420221121151"},{"key":"e_1_3_3_24_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-78024-5_30"},{"key":"e_1_3_3_25_1","doi-asserted-by":"publisher","DOI":"10.1177\/10943420241303163"},{"key":"e_1_3_3_26_1","doi-asserted-by":"publisher","DOI":"10.1155\/2009\/948613"},{"key":"e_1_3_3_27_1","doi-asserted-by":"publisher","DOI":"10.1137\/15M1026092"},{"key":"e_1_3_3_28_1","doi-asserted-by":"crossref","unstructured":"Lee M Malaya N Moser RD (2013) Petascale direct numerical simulation of turbulent channel flow on up to 786k cores. In: Proceedings of the International Conference on High Performance Computing Networking Storage and Analysis SC13 Denver CO USA 17\u201322 November 2013 pp. 1\u201311. ACM.","DOI":"10.1145\/2503210.2503298"},{"key":"e_1_3_3_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2023.108806"},{"key":"e_1_3_3_30_1","unstructured":"McCalpin JD Whitesides RA Flowers DL et al. (1995) Memory bandwidth and machine balance in current high performance computers. IEEE computer society technical committee on computer architecture (TCCA) newsletter. Vol. 2 No. (19-25)."},{"key":"e_1_3_3_31_1","unstructured":"McNenly M Whitesides R Lapointe S Zero-rk: zero order reaction kinetics. https:\/\/github.com\/LLNL\/zero-rk\/"},{"key":"e_1_3_3_32_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.proci.2014.05.113"},{"key":"e_1_3_3_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.proci.2022.07.222"},{"key":"e_1_3_3_34_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-386944-9.50023-6"},{"key":"e_1_3_3_35_1","volume-title":"Mpi: A message-passing Interface Standard","author":"MPI Forum","year":"1994","unstructured":"MPI Forum (1994) Mpi: A message-passing Interface Standard. Technical report. USA."},{"key":"e_1_3_3_36_1","doi-asserted-by":"publisher","DOI":"10.1109\/TPDS.2016.2543725"},{"key":"e_1_3_3_37_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2024.113567"},{"key":"e_1_3_3_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apm.2020.04.010"},{"key":"e_1_3_3_39_1","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(92)90046-2"},{"key":"e_1_3_3_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ast.2022.107597"},{"key":"e_1_3_3_41_1","doi-asserted-by":"publisher","DOI":"10.5194\/gmd-15-5757-2022"},{"key":"e_1_3_3_42_1","doi-asserted-by":"crossref","unstructured":"Retfalvi K Ismael EK Budzinski KL et al. (2024) Direct numerical simulation and measurements of a solid fuel slab burner experiment. In: AIAA SCITECH 2024 Forum Orlando FL 8\u201312 January 2024. American Institute of Aeronautics and Astronautics.","DOI":"10.2514\/6.2024-1183"},{"key":"e_1_3_3_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2018.01.015"},{"key":"e_1_3_3_44_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2024.113759"},{"key":"e_1_3_3_45_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compfluid.2024.106268"},{"key":"e_1_3_3_46_1","doi-asserted-by":"crossref","unstructured":"Xie J Feng G Huang H et al. (2024) Extreme-scale direct numerical simulation of incompressible turbulence on the heterogeneous many-core system. In: Proceedings of the 29th ACM SIGPLAN Annual Symposium on Principles and Practice of Parallel Programming PPoPP \u201924 London UK 25\u201328 February 2024 pp. 120\u2013132. ACM.","DOI":"10.1145\/3627535.3638479"},{"key":"e_1_3_3_47_1","unstructured":"Xu S Wu Z Hong Y et al. (2016) Optimization of high performance computing cluster based on intel mic. In: 2016 2nd IEEE International Conference on Computer and Communications (ICCC) Chengdu China 14\u201317 October 2016. IEEE."},{"key":"e_1_3_3_48_1","volume-title":"Numerical study of soot formation in laminar ethylene diffusion flames","author":"Zimmer L","year":"2016","unstructured":"Zimmer L (2016) Numerical study of soot formation in laminar ethylene diffusion flames. PhD Thesis, Universidade Federal do Rio Grande do Sul."}],"container-title":["The International Journal of High Performance Computing Applications"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/10943420251374921","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.sagepub.com\/doi\/full-xml\/10.1177\/10943420251374921","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/10943420251374921","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/10943420251374921","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,29]],"date-time":"2026-04-29T08:17:48Z","timestamp":1777450668000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.sagepub.com\/doi\/10.1177\/10943420251374921"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,9,17]]},"references-count":47,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2026,3]]}},"alternative-id":["10.1177\/10943420251374921"],"URL":"https:\/\/doi.org\/10.1177\/10943420251374921","relation":{},"ISSN":["1094-3420","1741-2846"],"issn-type":[{"value":"1094-3420","type":"print"},{"value":"1741-2846","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,9,17]]}}}