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The primary target of this paper is to present novel compounds in view of their possible use as oxidizers in propulsion applications using molecular modeling calculations and supersonic flow simulations. Carbon-based heterocyclic compounds…
This paper is centered on using chemical reaction as a computational metaphor for simultaneously solving problems. An artificial chemical reactor that can simultaneously solve instances of three unrelated problems was created. The reactor…
One of the most important and difficult parts of constructing a multidimensional numerical simulation of flame acceleration and deflagration-to-detonation transition (DDT) in a reacting flow is finding a reliable and affordable model of the…
While most chemical reactions in the interstellar medium take place in the gas phase, those occurring on the surfaces of dust grains play an essential role. Chemical models based on rate equations including both gas phase and grain surface…
Estimating the heat loads on re-entry vehicles is a crucial part of preparing for atmospheric re-entry manoeuvres. Re-entry flows at high altitudes are in the rarefied regime and are governed by high enthalpies and thermodynamic…
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for chemical reactions using quantum chemical…
We consider the problem of learning data-driven replicas for stiff systems of ordinary differential equations arising in chemical kinetics that can be evaluated with high computational efficiency. We first focus on training emulators for…
Chemical kinetic mechanisms can be represented by sets of elementary reactions that are easily translated into mathematical terms using physicochemical relationships. The schematic representation of reactions captures the interactions…
Hydrogen atom tunneling likely plays a substantial role in the gas-phase chemistry of astrochemical environments. To determine the potential effect that it has on the chemical modeling of aromatic molecules, we screened the kida.uva.2024…
Chemical and biomass processing systems release volatile matter compounds into the environment daily. Catalytic reforming can convert these compounds into valuable fuels, but developing stable and efficient catalysts is challenging. Machine…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
This work presents a numerical study of a diffusion flame in a reacting, two-dimensional, turbulent, viscous, multi-component, compressible mixing layer subject to a large favorable streamwise pressure gradient. The boundary-layer equations…
Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surface computed on the fly from electronic-structure theory.…
Networks of reactions on dust grain surfaces play a crucial role in the chemistry of interstellar clouds, leading to the formation of molecular hydrogen in diffuse clouds as well as various organic molecules in dense molecular clouds. Due…
A numerical model is presented, designed to simulate the kinetic and thermal behaviour of a porous pellet in which any gas-solid reaction is taking place. Its novelty consists in the fact that it can deal with reactions whether they are…
A version of the time-parallel algorithm parareal is analyzed and applied to stochastic models in chemical kinetics. A fast predictor at the macroscopic scale (evaluated in serial) is available in the form of the usual reaction rate…
This paper presents an approch for modeling with one single kinetic mechanism the chemistry of the autoignition and combustion processes inside an internal combustion engine, as well as the chemical kinetics governing the post-oxidation of…
We study the dynamics of simple reactions where the chemical species are confined on a general, time-modulated surface, and subjected to externally-imposed stirring. The study of these inhomogeneous effects requires a model based on a…
Accurate low dimension chemical kinetic models for methane are an essential component in the design of efficient gas turbine combustors. Kinetic models coupled to computational fluid dynamics (CFD) provide quick and efficient ways to test…
Adapter-Tuning (AT) method involves freezing a pre-trained model and introducing trainable adapter modules to acquire downstream knowledge, thereby calibrating the model for better adaptation to downstream tasks. This paper proposes a…