OpenFOAM is one of the most widely used open-source computational fluid dynamics tools and often employed for chemical engineering applications. However, there is no systematic assessment of OpenFOAM’s numerical accuracy and parallel performance for chemically reacting flows. For the first time, this work provides a direct comparison between OpenFOAM’s built-in flow solvers as well as its reacting flow extension EBIdnsFoam with four other, well established high-fidelity combustion codes. Quantification of OpenFOAM’s numerical accuracy is achieved with a benchmark suite that has recently been established by Abdelsamie et al. (Comput Fluids 223:104935, 2021. https://doi.org/10.1016/j.compfluid.2021.104935) for combustion codes. Fourth-order convergence can be achieved with OpenFOAM’s own cubic interpolation scheme and excellent agreement with other high-fidelity codes is presented for incompressible flows as well as more complex cases including heat conduction and molecular diffusion in multi-component mixtures. In terms of computational performance, the simulation of incompressible non-reacting flows with OpenFOAM is slower than the other codes, but similar performance is achieved for reacting flows with excellent parallel scalability. For the benchmark case of hydrogen flames interacting with a Taylor–Green vortex, differences between low-Mach and compressible solvers are identified which highlight the need for more investigations into reliable benchmarks for reacting flow solvers. The results from this work provide the first contribution of a fully implicit compressible combustion solver to the benchmark suite and are thus valuable to the combustion community. The OpenFOAM cases are publicly available and serve as guide for achieving the highest numerical accuracy as well as a basis for future developments.

Cryogenic carbon capture (CCC) can preferentially desublimate $\text {CO}_2$ out of the flue gas. A widespread application of CCC requires a comprehensive understanding of $\text {CO}_2$ desublimation properties. This is, however, highly challenging due to the multiphysics behind it. This study proposes a lattice Boltzmann (LB) model to study $\text {CO}_2$ desublimation on a cooled cylinder surface during CCC. In two-dimensional (2-D) simulations, various $\text {CO}_2$ desublimation and capture behaviours are produced in response to different operation conditions, namely, gas velocity (Péclet number $\textit {Pe}$ ) and cylinder temperature (subcooling degree $\Delta T_{sub}$ ). As $\textit {Pe}$ increases or $\Delta T_{sub}$ decreases, the desublimation rate gradually becomes insufficient compared with the $\text {CO}_2$ supply via convection/diffusion. Correspondingly, the desublimated solid $\text {CO}_2$ layer (SCL) transforms from a loose (i.e. cluster-like, dendritic or incomplete) structure to a dense one. Four desublimation regimes are thus classified as diffusion-controlled, joint-controlled, convection-controlled and desublimation-controlled regimes. The joint-controlled regime shows quantitatively a desirable $\text {CO}_2$ capture performance: fast desublimation rate, high capture capacity, and full cylinder utilization. Regime distributions are summarized on a $\textit {Pe}$ – $\Delta T_{sub}$ space to determine operation parameters for the joint-controlled regime. Moreover, three-dimensional simulations demonstrate four similar desublimation regimes, verifying the reliability of 2-D results. Under regimes with loose SCLs, however, the desublimation process shows an improved $\text {CO}_2$ capture performance in three dimensions. This is attributed to the enhanced availability of gas–solid interface and flow paths. This work develops a reliable LB model to study $\text {CO}_2$ desublimation, which can facilitate applications of CCC for mitigating climate change.

Recent developments in the transition to zero-carbon fuels show that ammonia is a valid candidate for combustion. However, liquid ammonia combustion is difficult to stabilize due to a large latent heat of evaporation, which generates a strong cooling effect that adversely affects the flame stabilization and combustion efficiency. In addition, the slow burning rate of ammonia enhances the undesired production of ${\mathrm{NO}}_x$ and ${\mathrm{N}}_2\mathrm{O}$. To increase the flame speed, ammonia must be blended with a gaseous fuel having a high burning rate. In this context, a deeper understanding of the droplet dynamics is required to optimize the combustor design. To provide reliable physical insights into diluted ammonia sprays blended with gaseous methane, direct numerical simulations are employed. Three numerical experiments were performed with cold, standard, and hot ambient in nonreactive conditions. The droplet radius and velocity distribution, as well as the mass and heat coupling source terms are compared to study the effects on the evaporation. Since the cooling effect is stronger than the heat convection between the droplet and the environment in each case, ammonia droplets do not experience boiling. On the other hand, the entrainment of dry air into the ammonia-methane mixture moves the saturation level beyond 100% and droplets condense. The aforementioned phenomena are found to strongly affect the droplet evolution. Finally, a three-dimensional Voronoi analysis is performed to characterize the dispersive or clustering behavior of droplets by means of the definition of a clustering index.