Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

• DOI: 10.1021/acsami.9b12533
• Publication Date: 2019-09-26T15:58:43Z
• Authors: Jelle Wieme; Steven Vandenbrande; Aran Lamaire; Venkat Kapil; Louis Vanduyfhuys; Veronique Van Spe...
• Keywords: Thermal Stability; Underpinning

Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view their industrial potential, particular, since heat management and thermal stability have been identified as important obstacles. Hence, a fundamental understanding the structural chemical features underpinning intrinsic properties highly sought-after. Herein, we investigate nanoscale behavior diverse set using molecular simulation techniques critically compare such conductivity, capacity, expansion with other classes materials. Furthermore, propose hypothetical thermodynamic cycle to estimate temperature rise associated adsorption most greenhouse energy-related gases (CO2 CH4). This macroscopic response on connects allows us evaluate importance.