相关论文: Fast computation of multi-scale combustion systems

Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…

We present a novel multiscale simulation approach for modeling stochasticity in chemical reaction networks. The approach seamlessly integrates exact-stochastic and "leaping" methodologies into a single "partitioned leaping" algorithmic…

Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation,…

We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…

Multi-resolution methods such as Adaptive Mesh Refinement (AMR) can enhance storage efficiency for HPC applications generating vast volumes of data. However, their applicability is limited and cannot be universally deployed across all…

Relative free energy calculations are now widely used in academia and industry, but the accuracy is often limited by poor sampling of the complexes conformational ensemble. To address this, we have developed a novel method termed…

Designing industrial systems, such as building, improving, and automating distribution centers and manufacturing plants, involves critical decision-making with limited information in the early phases. The lack of information leads to less…

With increasing emphasis on carbon neutrality, accurate and efficient combustion prediction has become essential for the design and optimization of new generation combustion systems. This study established a computational framework by…

We present an integrated approach for the use of simulated data from full order discretization as well as projection-based Reduced Basis reduced order models for the training of machine learning approaches, in particular Kernel Methods, in…

Measurement-based methane inventories, which involve surveying oil and gas facilities and compiling data to estimate methane emissions, are becoming the gold standard for quantifying emissions. However, there is a current lack of…

In this paper we perform a formal asymptotic analysis on a kinetic model for reactive mixtures in order to derive a reaction-diffusion system of Maxwell-Stefan type. More specifically, we start from the kinetic model of simple reacting…

Mode-based model-reduction is used to reduce the degrees of freedom of high dimensional systems, often by describing the system state by a linear combination of spatial modes. Transport dominated phenomena, ubiquitous in technical and…

Super-resolution (SR) techniques based on deep learning have recently emerged as a promising approach to enhance the spatial resolution of computational fluid dynamics simulations while containing computational cost. In this paper, we…

Hydrogen fuel cells are a key technology in the transition toward carbon-neutral energy systems, offering clean power with water as the only byproduct. Microfluidic fuel cells, which operate at the microliter scale, are an emerging variant…

An integrated computational framework is introduced to study complex engineering systems through physics-based ensemble simulations on heterogeneous supercomputers. The framework is primarily designed for the quantitative assessment of…

In the paper we extend the Multiple-Relaxation-Time (MRT) Lattice Boltzmann (LB) model proposed in [Europhys. Lett. \textbf{90}, 54003 (2010)] so that it is suitable also for incompressible flows. To decrease the artificial oscillations,…

Discrete-state, continuous-time Markov models are becoming commonplace in the modelling of biochemical processes. The mathematical formulations that such models lead to are opaque, and, due to their complexity, are often considered…

A new lattice Boltzmann model (LBM) for chemically reactive mixtures is presented. The approach capitalizes on the recently introduced thermodynamically consistent LBM for multicomponent mixtures of ideal gases. Similar to the non-reactive…

Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…

Accurate simulations of high-pressure transcritical fuel sprays are essential for the design and optimization of next-generation gas turbines, internal combustion engines, and liquid propellant rocket engines. Most important and challenging…