相关论文: A Predictive Model for Catalytic Methane Pyrolysis
It is shown that the hadron production in high energy pp and p{\bar p} collisions, calculated by assuming that particles originate in hadron gas fireballs at thermal and partial chemical equilibrium, agrees very well with the data. The…
The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly…
Monte-Carlo simulation technique has been used to investigate the effect of temperature and adsorbed gases on the composition profile of unsupported Pt-Rh nanocatalysts. For a 2406 atom fcc cubo-octahedral Pt$_{\rm{}50}$Rh$_{\rm{}50}$…
In order to better understand the thermal decomposition of polycyclanes, the pyrolysis of tricyclodecane has been studied in a jet-stirred reactor at temperatures from 848 to 933 K, for residence times between 0.5 and 6 s and at atmospheric…
We report the generation of MeV temperature electrons using sub-terawatt laser systems with a liquid methanol jet as a target. Remarkably, even at laser intensities of 1016W/cm2, liquid cylindrical (2D) 15 micron methanol jets produce…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires…
Phase change materials (PCMs) hold considerable promise for thermal energy storage applications. However, designing a PCM system to meet specific performance presents a formidable challenge, given the intricate influence of multiple factors…
The thermodynamic and kinetic aspects of the methanolysis and hydrolysis reactions of glycerol triacetate or triacetin, a model triacylglycerol compound, were investigated by using Density Functional Theory (DFT) at the B3LYP/6-31++G(d,p)…
Calculating hydrocarbon components solubility of natural gases is known as one of the important issues for operational works in petroleum and chemical engineering. In this work, a novel solubility estimation tool has been proposed for…
Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…
The melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computational melting point estimation techniques are limited in…
The conventional ways of processing natural gas into more efficient and economical fuels usually either have low conversion rate or low energy efficiency. In this work, a new approach of methane liquefaction is proposed. Instead of direct…
We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…
Flames can be formed by burning methane (CH4). When oxygen is scarce, carbon particles nucleate into solid particles called soot. These particles emit photons, making the flame yellow. Later, methane is pre-mixed with air forming a blue…
Recently, the coupling of ferroelectrics with electrochemical reactions has attracted increasing interest for harvesting waste heat. The change of polarisation of a ferroelectric with temperature can be used to influence chemical reactions,…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…
Near 20.48K and in the temperature range 60--70K, anomalous behavior of thermodynamic, spectral, plastic, elastic and other properties of solid methane is observed. The anomalies in the vicinity of 20.48K are due to the phase $\alpha-\beta$…