[SY-D6] In silico screening of Metal-Organic Frameworks for adsorption driven heat pumps and chillers
20% of the total energy demand is attributed to hot water production and space heating/cooling of buildings. Although, it is intended to produce more and more energy from clean low carbon sources for heating/cooling, 75% of it is still acquired by using fossil fuels. To ameliorate the dependence on fossil fuels and increase energy efficiency, several technologies have emerged recently, utilizing renewable energy sources for heating/cooling applications. Among these, adsorption driven heat pumps and coolers (AHP/ACs) are promising candidates because these devices can utilize thermal energy instead of electricity. However, a drawback of AHP/ACs systems is the lower performance compared to heat pumps based on absorption or chemical reactions. One possible way to improve the energy efficiency of AHP/ACs is by finding adsorbents with enhanced adsorption and thermophysical properties. Metal-Organic Frameworks in conjunction with alcohols (methanol, ethanol) are promising working pairs for this application.
A computational screening of MOFs is carried out to find the best performing structures for AC applications with methanol and ethanol as working fluids. Molecular simulations using Monte Carlo method are conducted to investigate 2930 structures. An efficient screening methodology is devised with 4 subsequent screening steps. The commensurate adsorption behavior of the adsorbates is exploited to reduce computational effort. In the last screening step, the 6 best performing MOFs with high deliverable working capacities (∼0.6 ml working fluid in 1 ml structure) and diverse adsorption step locations are selected from the original 2930 structures for each adsorbate. The finally selected structures show higher deliverable working capacities than the reported highest values (∼0.45 ml working fluid in 1 ml structure).
A computational screening of MOFs is carried out to find the best performing structures for AC applications with methanol and ethanol as working fluids. Molecular simulations using Monte Carlo method are conducted to investigate 2930 structures. An efficient screening methodology is devised with 4 subsequent screening steps. The commensurate adsorption behavior of the adsorbates is exploited to reduce computational effort. In the last screening step, the 6 best performing MOFs with high deliverable working capacities (∼0.6 ml working fluid in 1 ml structure) and diverse adsorption step locations are selected from the original 2930 structures for each adsorbate. The finally selected structures show higher deliverable working capacities than the reported highest values (∼0.45 ml working fluid in 1 ml structure).