Pushing thermal conductivity to its lower limit in crystals with simple structures.

Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature.

Understanding the influence of secondary building units on the thermal conductivity of metal-organic frameworks high-throughput computational screening.

The thermal conductivity of metal-organic frameworks (MOFs) has garnered increasing interest due to their potential applications in energy-related fields. However, due to the diversity of building units, understanding the relationship between MOF structures and their thermal conductivity remains an imperative challenge. In this study, we predicted the thermal conductivity () of MOFs using equilibrium molecular dynamics (EMD) simulations and investigated the contribution of structure properties to their thermal conductivity.

Understanding the Heat Transfer Performance of Zeolitic Imidazolate Frameworks upon Gas Adsorption by Molecular Dynamics Simulations.

Metal-organic frameworks (MOFs) with ultrahigh specific surface area and porosity have emerged as promising nanoporous materials for gas separation, storage, and adsorption-driven thermal energy conversion systems such as adsorption heat pumps. However, an inadequate understanding of the thermal transport of MOFs with adsorbed gases hampers the thermal management of such systems in practical applications. In this work, an in-depth investigation on the mechanistic heat transfer performance of three topological zeolitic imidazolate frameworks (ZIFs) upon hydrogen, methane, and ethanol adsorption was carried out by molecular dynamics simulations.

Ammonia Adsorption Performance of Zeolitic Imidazolate Frameworks for Cooling.

Promoting the cooling performance of adsorption chillers (ACs) greatly relies on the exploration of high-performance adsorbent/refrigerant working pairs. Ammonia is not only an environmentally friendly refrigerant but also favorable for heat and mass transfer in ACs owing to its large vapor pressure and enthalpy of evaporation. Zeolite imidazolate frameworks (ZIFs) with excellent ammonia stability are identified as a class of potential adsorbents for practical ammonia-based ACs.

Polyamide-based membranes with structural homogeneity for ultrafast molecular sieving.

Thin-film composite membranes formed by conventional interfacial polymerization generally suffer from the depth heterogeneity of the polyamide layer, i.e., nonuniformly distributed free volume pores, leading to the inefficient permselectivity.

Molecular Insights into the Correlation between Microstructure and Thermal Conductivity of Zeolitic Imidazolate Frameworks.

The thermal conductivity of metal-organic frameworks (MOFs) imposes significant impacts on the thermal transfer performance of related adsorption systems in engineering applications. However, how the structural properties of MOFs affect their thermal conductivities has yet to be unraveled. In this work, the thermal conductivities of 18 zeolitic imidazolate frameworks (ZIFs) were calculated by equilibrium molecular dynamics (MD) simulations.