Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature

摘要: Monte Carlo simulations are used to systematically investigate the effects of structural topology on thermodynamics n-alkanes adsorbed at Bronsted protons in zeolites having one-dimensional channel systems. In without cages, enthalpy and entropy adsorption (ΔHads-H+ ΔSads-H+) fixed pore-limiting diameter (PLD) generally increase (become less negative) as ratio minimum maximum decreases, lowest when this equals 1 (corresponding approximately circular cross sections). The effect a change free energy (ΔAads-H+) is weak because changes ΔHads-H+ TΔSads-H+ largely cancel. addition cages largest-cavity (LCD) greater than PLD increases both ΔSads-H+. Replacing channels with same does not ΔSads-H+ significantly similar alkane length but decreases ΔAads-H+ great...