相关论文: Structural Analysis of Combustion Mechanisms
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
HCN is a key ingredient for synthesizing biomolecules such as nucleobases and amino acids. We calculate 42 reaction rate coefficients directly involved with or in competition with the production of HCN in the early Earth or Titan…
The radiation hydrodynamic code CO5BOLD has been supplemented with the time-dependent treatment of chemical reaction networks. Advection of particle densities due to the hydrodynamic flow field is also included. The radiative transfer is…
Motivation: A Chemical Reaction Network (CRN) is a set of chemical reactions, which can be very complex and difficult to analyze. Indeed, dynamical properties of CRNs can be described by a set of non-linear differential equations that…
A magnetohydrodynamic model of a steady, transverse C-type shock in a dense molecular cloud is presented. A complete gas-grain chemical network is taken into account: the gas-phase chemistry, the adsorption of gas species on dust grains,…
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…
Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type…
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…
The aim of the presented work is to analyze the impact of experimentally evaluated reactions of hydrogen abstraction on surfaces of interstellar grains on the chemical evolution of methanol and its precursors on grains and in the gas phase…
Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving progress in chemical science. Reaction mechanism, which…
A skeletal chemical kinetic mechanism containing 252 species and 1288 reactions for the simulation of premixed flames involving isooctane (representing gasoline) and 2MF blends has been proposed in the present work.
A novel extension of a rapid compression machine (RCM), namely a Rapid Compression Expansion Machine (RCEM), is described and its use for studying chemical kinetics is demonstrated. Like conventional RCMs, the RCEM quickly compresses a…
The generalized transport equations for a consistent description of kinetic and hydrodynamic processes in dense gases and liquids are considered. The inner structure of the generalized transport kernels for these equations is established.…
Low-carbon liquid fuels play a key role in energy system decarbonization scenarios. This study uses a multi-sector capacity expansion model of the contiguous United States to examine fuels production in deeply decarbonized energy systems.…
Ab initio calculations and statistical mechanics are combined to elucidate the thermodynamics of H vacancies in MgH2. A general method based on a grand-canonical ensemble of defect configurations is introduced to model the exchange of…
A high-pressure hydrogen micromix combustor has been investigated using direct numerical simulation with detailed chemistry to examine the flame structure and stabilisation mechanism. The configuration of the combustor was based on the…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
We present a kinetic Monte Carlo method for simulating chemical transformations specified by reaction rules, which can be viewed as generators of chemical reactions, or equivalently, definitions of reaction classes. A rule identifies the…
An adequate understanding of NOx interacting chemistry is a prerequisite for a smoother transition to carbon lean and carbon free fuels such as ammonia and hydrogen. In this regard, this study presents a comprehensive study on the H atom…
Here, we demonstrate how machine learning enables the prediction of comonomers reactivity ratios based on the molecular structure of monomers. We combined multi-task learning, multi-inputs, and Graph Attention Network to build a model…