Related papers: An Ensemble-Based Deep Framework for Estimating Th…

Combustion within a two-dimensional turbine stator passage is numerically investigated in the context of the turbine-burner concept using a Reynolds-Averaged Navier-Stokes framework coupled with a novel flamelet model. The formulation links…

Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…

Current neural networks for predictions of molecular properties use quantum chemistry only as a source of training data. This paper explores models that use quantum chemistry as an integral part of the prediction process. This is done by…

Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…

Preferential diffusion plays a critical role in the evolution of lean premixed hydrogen flames, influencing flame surface corrugation and overall flame behavior. Simulating such flames with tabulated chemistry (TC) methods remains…

Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27…

Thermal analysis is increasingly critical in modern integrated circuits, where non-uniform power dissipation and high transistor densities can cause rapid temperature spikes and reliability concerns. Traditional methods, such as FEM-based…

In order to reduce CO2 emissions, hydrogen combustion has become increasingly relevant for technical applications. In this context, lean H2-air flames show promising features but, among other characteristics, they tend to exhibit…

Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…

Propagating uncertainties introduced by chemical reaction rate parameters to high-fidelity numerical simulations of complex combustion devices is necessary to ascertain impact on computational predictions. However, the high cost of detailed…

Ensemble methods are commonly used in classification due to their remarkable performance. Achieving high accuracy in a data stream environment is a challenging task considering disruptive changes in the data distribution, also known as…

It is a long-standing challenge to accurately and efficiently compute thermodynamic quantities of many-body systems at thermal equilibrium. The conventional methods, e.g., Markov chain Monte Carlo, require many steps to equilibrate. The…

Accurate and efficient numerical simulation of ammonia combustion is critical for advancing ammonia-based energy systems, where turbulent flame dynamics and pollutant formation strongly affect practical applicability. However, such…

We present a new method to compute free energies at a quantum mechanical (QM) level of theory from molecular simulations using cheap reference potential energy functions, such as force fields. To overcome the poor overlap between the…

This paper describes the development of the Four Model Tree Ensemble (FMTE). The FMTE is a composite of machine learning models trained on experimental binding energies from the Atomic Mass Evaluation (AME) 2012. The FMTE predicts binding…

The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…

Recently, deep learning has emerged as a promising tool for statistical downscaling, the set of methods for generating high-resolution climate fields from coarse low-resolution variables. Nevertheless, their ability to generalize to climate…

Developing efficient and accurate algorithms for chemistry integration is a challenging task due to its strong stiffness and high dimensionality. The current work presents a deep learning-based numerical method called DeepCombustion0.0 to…

This paper presents an efficient method based on Evolutionary Center Algorithm (ECA) for accurately and efficiently determining the optimal reaction and diffusion parameters for Chemical-Diffusive Models (CDM) to simulate flame acceleration…

Flamelet Progress Variable (FPV) combustion models allow the evaluation of all thermo chemical quantities in a reacting flow by computing only the mixture fraction Z and a progress variable C. When using such a method to predict a turbulent…