Adsorption of CO2, CH4 and their binary mixture in Faujasite NaY : A combination of molecular simulations with gravimetry-manometry and microcalorimetry measurements

TL;DR: Natural gas (NG) is a naturally gaseous hydrocarbon mixture that is formed under the earth's surface and is considered to be the cleanest fossil fuel and is a safe source of energy when transported, stored and used as mentioned in this paper.

TL;DR: In this paper, the phase transition in organic matter using equilibrium molecular dynamics simulations involving methane in small carbon slit-pores of varying size and temperature is addressed. And the results suggest that a significant level of adjustment is necessary in volume calculations, especially for gas shales high in total organic content.

TL;DR: The body of results shows that the coadsorption of CO(2) and CH(4) leads to a similar breathing of MIL-53(Cr) as with pureCO(2), but increasing the CH( 4) content progressively decreases the transformation of LP to NP, which seems to be excluded from the NP form.

TL;DR: In this paper, the physics behind molecular simulation for materials science is explained, and the implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.

TL;DR: Understanding molecular simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science as discussed by the authors, and provides a good understanding of the basic principles of simulation.

TL;DR: In this paper, a simple technique is described for calculating the adsorption equilibria for components in a gaseous mixture, using only data for the pure-component adaption equilibrium at the same temperature and on the same adsorbent.