Abstract Physical adsorption is crucial in many industrial processes, prompting researchers to develop new materials for energy‐efficient processes. Porous adsorbents are particularly promising due their design flexibility, and computational screening has accelerated the search optimal materials. Recently, classical density functional theory (cDFT) emerged as a faster alternative state‐of‐the‐art methods. However, its predictions have not been extensively validated, especially involving...

Hydrocarbon pyrolysis is a complex chemical reaction system at extreme temperature and pressure conditions involving large numbers of reactions species. Only two kinds atoms are involved: carbons hydrogens. Its effective description predictions for new settings challenging due to the complexity high computational cost generating data by molecular dynamics simulations. However, ensemble molecules present any moment carbon skeletons these can be viewed as random graphs. Therefore, an adequate...

Molecular dynamics (MD) simulation of complex chemistry typically involves thousands atoms propagating over millions time steps, generating a wealth data. Traditionally these data are used to calculate some aggregate properties the system and then discarded, but we propose that can be reused study related chemical systems. Using approximate kinetic models methods from statistical learning, hydrocarbon chemistries under extreme thermodynamic conditions. We discover single MD contain...

Physical adsorption separation is vital for many industrial processes, prompting researchers to develop new materials energy-efficient processes. Porous adsorbent are of particular interest due their diverse design possibilities and computational screening has accelerated the search optimal materials. Classical density functional theory (cDFT) recently been used as a faster alternative state-of-the-art methods porous However, extensive validation cDFT predictions not performed materials, in...

The high computational cost of evaluating atomic interactions recently motivated the development computationally inexpensive kinetic models, which can be parameterized from molecular dynamics (MD) simulations complex chemistry thousands species or other processes and accelerate prediction chemical evolution by up to four orders magnitude. Such models go beyond commonly employed potential energy surface fitting methods in that they are aimed purely at describing effects. So far, such utilize...

We develop a method to construct temperature-dependent kinetic models of hydrocarbon pyrolysis, based on information from molecular dynamics (MD) simulations pyrolyzing systems in the high-temperature regime. MD are currently key tool understand mechanism complex chemical processes such as pyrolysis and observe their outcomes different conditions, but these computationally expensive typically limited nanoseconds simulation time. This limitation is inconsequential at high temperatures, where...

Physical adsorption separation is vital for many industrial processes, prompting researchers to develop new materials energy-efficient processes. Porous adsorbent are of particular interest due their diverse design possibilities and computational screening has accelerated the search optimal materials. Classical density functional theory (cDFT) recently been used as a faster alternative state-of-the-art methods porous However, extensive validation cDFT predictions not performed materials, in...

Hydrocarbon pyrolysis is a complex chemical reaction system at extreme temperature and pressure conditions involving large numbers of reactions species. Only two kinds atoms are involved: carbons hydrogens. Its effective description predictions for new settings challenging due to the complexity high computational cost generating data by molecular dynamics simulations. On other hand, ensemble molecules present any moment carbon skeletons these can be viewed as random graphs. Therefore, an...

Hydrocarbon pyrolysis is a complex process involving large numbers of chemical species and types reactions. Its quantitative description important for planetary sciences, in particular, understanding the processes occurring interior icy planets, such as Uranus Neptune, where small hydrocarbons are subjected to high temperature pressure. We propose computationally cheap methodology based on an originally developed ten-reaction model configurational from random graph theory. This generates...

Molecular Dynamics (MD) simulations are a key tool to understand the mechanism of complex chemical system and observe their outcomes in different conditions. However, such computationally expensive, which limits timescales nanoseconds. This limitation is inconsequential at high temperatures, where equilibrium reached quickly, but it limiting low temperatures as cannot be equilibrated within timescale MD simulations. In this article we develop method construct kinetic models hydrocarbon...

Hydrocarbon pyrolysis is a complex process involving large numbers of chemical species and types reactions. Its quantitative description important for planetary sciences, in particular, understanding the processes occurring interior icy planets, such as Uranus Neptune, where small hydrocarbons are subjected to high temperature pressure. We propose computationally cheap methodology based on an originally developed ten-reaction model, configurational model from random graph theory. This yields...