相关论文: Chemical-Diffusive Models for Flame Acceleration a…
Gasoline blending scheduling uses resource allocation and operation sequencing to meet a refinery's production requirements. The presence of nonlinearity, integer constraints, and a large number of decision variables adds complexity to this…
Cellular reactions have multi-scale nature in the sense that the abundance of molecular species and the magnitude of reaction rates can vary in a wide range. This diversity leads to hybrid models that combine deterministic and stochastic…
Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces…
Smoothed dissipative particle dynamics (SDPD) is a widely used particle-based method for modelling soft matter systems at mesoscopic and macroscopic scales, offering thermodynamic consistency and direct control over the fluid's transport…
Significant progress has been made on the model development for simulating turbulent reacting flows. As a consequence, we are currently in a position where key-physical aspects of fairly complex combustion processes are well understood at a…
We introduce the optimized dynamic mode decomposition algorithm for constructing an adaptive and computationally efficient reduced order model and forecasting tool for global atmospheric chemistry dynamics. By exploiting a low-dimensional…
The present work reports new experiments of detonation diffraction in a 2D channel configuration in stoichiometric mixtures of ethylene, ethane, and methane with oxygen as oxidizer. The flow field details are obtained using high-speed…
The objective of this work is to improve the robustness and accuracy of numerical simulations of both ideal and non-ideal explosives by introducing temperature dependence in mechanical equations of state for reactants and products. To this…
In this work, oblique detonation of n-heptane/air mixture in high-speed wedge flows is simulated by solving the reactive Euler equations with a two-dimensional (2D) configuration. This is a first attempt to model complicated hydrocarbon…
This paper presents a load balancing strategy for reaction rate evaluation and chemistry integration in reacting flow simulations. The large disparity in scales during combustion introduces stiffness in the numerical integration of the PDEs…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
Reaction-diffusion equations are commonly used to model a diverse array of complex systems, including biological, chemical, and physical processes. Typically, these models are phenomenological, requiring the fitting of parameters to…
Reaction rate equations are ordinary differential equations that are frequently used to describe deterministic chemical kinetics at the macroscopic scale. At the microscopic scale, the chemical kinetics is stochastic and can be captured by…
In this paper, we are interested in the acceleration of numerical simulations. We focus on a hypersonic planetary reentry problem whose simulation involves coupling fluid dynamics and chemical reactions. Simulating chemical reactions takes…
Stochastic reaction-diffusion processes may be presented in terms of integrable quantum chains and can be used to describe various biological and chemical systems. Exploiting the integrability of the models one finds in some cases good…
Calibration of the uncertain Arrhenius diffusion parameters for quantifying mixing rates in Zr-Al nanolaminate foils was performed in a Bayesian setting [Vohra et al., 2014]. The parameters were inferred in a low temperature regime…
In this work, we introduce DeepFlame, an open-source C++ platform with the capabilities of utilising machine learning algorithms and pre-trained models to solve for reactive flows. We combine the individual strengths of the computational…
Mapping the chemical reaction pathways and their corresponding activation barriers is a significant challenge in molecular simulation. Given the inherent complexities of 3D atomic geometries, even generating an initial guess of these paths…
Exoplanet atmospheric modeling is advancing from chemically diverse one-dimensional (1D) models to three-dimensional (3D) global circulation models (GCMs), which are crucial for interpreting observations from facilities like the James Webb…
Sensitivity analysis with forced optimally time dependent (f-OTD) modes is introduced and its application for skeletal model reduction is demonstrated. f-OTD expands the sensitivity coefficient matrix into a lowdimensional, time dependent,…