相关论文: Skeletal Reaction Models for Methane Combustion
The numerical solutions of nonlocal and local Boltzmann kinetic equations for the simulation of peripheral and central heavy ion reactions are compared. The experimental finding of enhancement of mid-rapidity matter shows the necessity to…
We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes…
The Continuum Shell Model is an old but recently revived method that traverses the boundary between nuclear many-body structure and nuclear reactions. The method is based on the non-Hermitian energy-dependent effective Hamiltonian. The…
The scaling of turbulent premixed flames is typically described by correlations derived for unity-Lewis-number fuels. However, their validity for hydrogen (H$_{2}$) remains uncertain due to the thermodiffusive effects associated with its…
This paper proposes an end-to-end convolutional selective autoencoder approach for early detection of combustion instabilities using rapidly arriving flame image frames. The instabilities arising in combustion processes cause significant…
The Adiabatic Flame Temperature (AFT) in combustion represents the maximum attainable temperature at which the chemical energy in the reactant fuel is converted into sensible heat in combustion products without heat loss. AFT depends on the…
One-dimensional reaction-diffusion systems are mapped through a similarity transformation onto integrable (and a priori non-stochastic) quantum chains. Time-dependent properties of these chemical models can then be found exactly. The…
Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory that enables systematically addressing the role of chemical…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…
Sensory adaptation enables organisms to adjust their perception in a changing environment. A paradigm is bacterial chemotaxis, where the output activity of chemoreceptors is adapted to different baseline concentrations via receptor…
Determination of the explosion severity parameters of biomass is crucial for the safety management and dust explosion risk assessment of biomass-processing industries. These are commonly determined following experimental tests in the 20L…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
The mesoscopic reaction-diffusion master equation (RDME) is a popular modeling framework, frequently applied to stochastic reaction-diffusion kinetics in systems biology. The RDME is derived from assumptions about the underlying physical…
Various biological system models have been proposed in systems biology, which are based on the complex biological reactions kinetic of various components. These models are not practical because we lack of kinetic information. In this paper,…
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…
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…
Combustion process can become more energy efficient and environment friendly if used with appropriate fuel additive. Discovery of fuel additive can be accelerated by applying hybrid approach of using of chemical kinetics and Machine…
Fermionic Molecular Dynamics (FMD) models a system of fermions by means of many-body states which are composed of antisymmetrized products of single-particle states. These consist of one or several Gaussians localized in coordinate and…
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…