Reactive flow
Reactive flow refers to fluid flows with chemical reactions occurring either at the interphase
between different fluid phases, within the fluid phase, or in solids. It finds applications in various
areas, including catalytic cracking in chemical processes, combustion in IC engines, CO2 capture
processes, and polymerization. Reactive flow simulations are becoming increasingly important
for understanding and optimizing processes such as carbon dioxide, hydrogen, and heat storage
in porous media, geothermal energy production, and volcanic eruptions [1]. The simulations
involve repeated chemical reaction calculations, which typically occupy a significant portion of
the total simulation cost [2]. The development of rapid frameworks for reactive flow simulations,
including the use of machine learning and dynamic mesh optimization, is an active area of
research to make the simulations more efficient [2].
Reactive flow is used in CO2 capture processes through a method known as reactive capture,
which involves the integration of CO2 separation and conversion. This approach eliminates the
production of high-purity CO2, potentially increasing overall energy efficiency and reducing
capital expense [3, 4]. In reactive capture, CO2 is captured from a mixed gas stream and directly
converted into a valuable product, without the need for a purified CO2 intermediate. This process
integration allows for the regeneration of the CO2 capture media through the conversion of CO2
into value-added products, offering potential benefits in terms of energy efficiency and cost
reduction. While the field of reactive capture is still in its early stages and technologies are
primarily at the proof-of-concept stage, they hold promise as an enabling technology for
decarbonizing the economy [3-5].
The pioneering work on reactive flow in gases was presented, particularly in the context of
combustion, where the chemistry of reaction and the mechanics of flow play distinct roles,
incorporated in a broadly applicable theory [6]. Cloutman et al. [7] was discussed the numerical
simulation of reactive flow in internal combustion engines. It was also discussed that
multidimensional numerical simulations of the reactive fluid flow in an internal combustion
engine cylinder are useful in helping engine designers obtain insight into the physical
mechanisms governing efficiency and pollutant formation. Also a range of studies have explored
the multidimensional numerical simulation of reactive flow in internal combustion engines.
Butler [8] has developed comprehensive models for engine cylinder simulations, with
Cloutman's [7] work focusing on a two-dimensional code and Butler's review emphasizing the
challenges and methods for addressing them. Zolver [9] introduced a parallel solver for transient
three-dimensional chemically reactive fluid flows, demonstrating its capabilities with examples.
The main outcomes of the study include the demonstration of KIFP's capabilities through speed-
ups for spray and combustion cases, successful performance of a full calculation involving
compression, spray injection, and combustion in a gasoline direct injection engine, and the
effective solution of the full Reynolds Averaged Navier-Stokes equations for multi-species flows
with spray and turbulent combustion using time-splitting decomposition. Nussbaum [10]
extended this work to gas-particle flows with combustion, using a non-conservative finite
volume approach. The paper presents a numerical model for simulating reactive gas-particle flow
in internal ballistic, based on the Gough's model, and proposes a numerical method using the
Rusanov scheme to simulate this type of flow. It also demonstrates satisfactory results in
simulating academic and real configurations, as evidenced by the comparison of simulations on a
60 mm gun with experimental measurements, showing good agreement between the two.
References
[1] Swaminathan N, Parente A. Machine Learning and Its Application to Reacting Flows:
ML and Combustion. Springer Nature; 2023.
[2] Veljkovic I, Plassmann PE. A scalable scientific database for chemistry calculations in
reacting flow simulations. InInternational Conference on High Performance Computing
and Communications 2005 Sep 21 (pp. 948-957). Berlin, Heidelberg: Springer Berlin
Heidelberg.
[3] Deutsch TG, Baker S, Agbo P, Kauffman DR, Vickers J, Schaidle JA. Summary Report
of the Reactive CO2 Capture: Process Integration for the New Carbon Economy
Workshop, February 18-19, 2020. National Renewable Energy Lab.(NREL), Golden, CO
(United States); 2021 Aug 13.
[4] Siegel RE, Pattanayak S, Berben LA. Reactive capture of CO2: opportunities and
challenges. ACS Catalysis. 2022 Dec 27;13(1):766-84.
[5] Freyman MC, Huang Z, Ravikumar D, Duoss EB, Li Y, Baker SE, Pang SH, Schaidle
JA. Reactive CO2 capture: A path forward for process integration in carbon management.
Joule. 2023 Apr 19;7(4):631-51.
[6] Williams, F.A., 1985. Combustion Theory, 2nd ed. The Benjamin/Cummings Publishing
Company, Inc., Menlo Park, CA.
[7] Cloutman LD, Dukowicz JK, Ramshaw JD. Numerical simulation of reactive flow in
internal combustion engines. InSeventh International Conference on Numerical Methods
in Fluid Dynamics: Proceedings of the Conference, Stanford University, Stanford,
California and NASA/Ames (USA) June 23–27, 1980 1981 (pp. 119-124). Springer
Berlin Heidelberg.
[8] Butler TD, Cloutman LD, Dukowicz JK, Ramshaw JD. Multidimensional numerical
simulation of reactive flow in internal combustion engines. Progress in energy and
combustion science. 1981 Jan 1;7(4):293-315.
[9] Zolver M, Bohbot J, Klahr D, Torres A. An Unstructured Parallel Solver for Multi-phase
and Reactive Flows in Internal Combustion Engines. InParallel Computational Fluid
Dynamics 2003 2004 Jan 1 (pp. 251-258). Elsevier.
[10] Nussbaum J, Helluy P, Hérard JM, Carriere A. Numerical simulations of gas-
particle flows with combustion. Flow, turbulence and combustion. 2006 Jun;76(4):403-
17.
