相关论文: A Predictive Model for Catalytic Methane Pyrolysis
In order to better understand the chemistry involved during the combustion of components of diesel fuel, the structure of a laminar lean premixed methane flame doped with indane has been investigated. The gases of this flame contains 7.1%…
Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios, a protective oxide scale with high melting temperatures and…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
In this study, a radial analytical model for methane hydrate dissociation upon thermal stimulation in porous media considering the effect of wellbore structure has been developed. The analytical approach is based on a similarity solution…
The paper presents an analytical theory quantitatively describing the heterogeneous combustion of nonvolatile (metal) particles in the diffusion-limited regime. It is assumed that the particle is suspended in an unconfined, isobaric,…
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…
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…
An external electric field (EEF) can impact a broad range of catalytic processes beyond redox systems. Computational design of catalysts under EEFs targeting specific operation conditions essentially requires accurate predictions of the…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…
The synthesis of methanol from captured carbon dioxide and green hydrogen could be a promising replacement for the current fossil-based production. The major energy input and cost driver for such a process is the electricity for hydrogen…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
What are the fundamental limits and advantages of using a catalyst to aid thermodynamic transformations between quantum systems? In this work, we answer this question by focusing on transformations between energy-incoherent states under the…
Molecular line lists are important for modelling absorption and emission processes in atmospheres of different astronomical objects, such as cool stars and exoplanets. In order to be applicable for high temperatures, line lists for…
Thermal management is vital for the efficient and safe operation of alkaline electrolysis systems. Traditional alkaline electrolysis systems use simple proportional-integral-differentiation (PID) controllers to maintain the stack…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Lignocellulosic biomass is an abundant renewable resource that can be upgraded to chemical and fuel products through a range of thermal conversion processes. Fast pyrolysis is a promising technology that uses high temperatures and fast…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
The present letter describes an atomic scale investigation of a chemical reaction for selective hydrogen production. This clean fuel is a sustainable energy source. Because electron transfer is the key to such reactions, accurate methods…