相关论文: Chemical-Diffusive Models for Flame Acceleration a…
Diffusion Probabilistic Models (DPMs) have emerged as a powerful class of deep generative models, achieving remarkable performance in image synthesis tasks. However, these models face challenges in terms of widespread adoption due to their…
This study investigates the propagation of detonations along a layered configuration where a reactive gas is weakly confined by a hotter inert layer. CFD simulations are performed using a single-step, non-Arrhenius reaction model designed…
We present a modified Marrone-Treanor model for dissociation with rate parameters derived exclusively from quasiclassical trajectory calculations on ab initio potential energy surfaces. Analysis of the trajectory dataset for reactant O2 and…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
A new upscaling procedure that provides 1D representations of 2D mixing-limited reactive transport systems is developed and applied. A key complication with upscaled models in this setting is that the procedure must differentiate between…
The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…
This study proposes a dynamic model to reflect the physical image of the droplet breakup process in two-phase detonation flows. This breakup model is implemented in a two-phase detonation solver developed based on an open-source…
Transition state theory is a standard framework for predicting the rate of a chemical reaction. Although the transition state theory has been successfully applied to numerous chemical reaction analyses, many experimental and theoretical…
Spatio-temporal biochemical signaling in a large class of protein-protein interaction networks is well modeled by a reaction-diffusion system. The global existence of the solution to the reaction-diffusion system is determined by the…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
Observations of deuterated species are useful in probing the temperature, ionization level, evolutionary stage, chemistry, and thermal history of astrophysical environments. The analysis of data from ALMA and other new telescopes requires…
Calibrating chemical kinetics in a reaction-diffusion system is challenging because of complex dynamics governed by tightly coupled chemistry and transport, while experimental observations are often sparse and noisy. We propose a physics…
Computer simulations are indispensable for analyzing complex systems, yet high-fidelity models often incur prohibitive computational costs. Multi-fidelity frameworks address this challenge by combining inexpensive low-fidelity simulations…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
We address the problem of simulation and parameter inference for chemical reaction networks described by the chemical Langevin equation, a stochastic differential equation (SDE) representation of the dynamics of the chemical species. This…
Probabilistic denoising diffusion models (DDMs) have set a new standard for 2D image generation. Extending DDMs for 3D content creation is an active field of research. Here, we propose TetraDiffusion, a diffusion model that operates on a…
The problem of detonation attenuation in stoichiometric methane-oxygen and its re-establishment following its interaction with obstacles was investigated using high resolution numerical simulation. The main focus was on the role of the…
The present study proposes an optimized computational fluid dynamics (CFD) modelling framework to provide a complete and accurate representation of combustion and heat transfer phenomena in the radiation section of an industrial top-fired…
Underwater explosions produce complex fluid phenomena relevant to diverse applications including maritime engineering, medical therapeutics, and inertial confinement fusion. These systems exhibit multiphase flows, chemical kinetics, and…
The probability distribution describing the state of a Stochastic Reaction Network evolves according to the Chemical Master Equation (CME). It is common to estimated its solution using Monte Carlo methods such as the Stochastic Simulation…