Quantifying spectral thermal transport properties in framework of molecular dynamics simulations: a comprehensive review
Over the past few decades, significant progress has been made in micro-and nanoscale
heat transfer. Numerous computational methods have been developed to quantitatively …
heat transfer. Numerous computational methods have been developed to quantitatively …
Sub-micrometer phonon mean free paths in metal–organic frameworks revealed by machine learning molecular dynamics simulations
Metal–organic frameworks (MOFs) are a family of materials that have high porosity and
structural tunability and hold great potential in various applications, many of which require a …
structural tunability and hold great potential in various applications, many of which require a …
Electrostatic interactions dominate thermal conductivity and anisotropy in three-dimensional hydrogen-bonded organic frameworks
Hydrogen-bonded organic frameworks (HOFs), an emerging class of porous molecular
materials assembled through hydrogen bonds (H-bonds), have shown intriguing latent for …
materials assembled through hydrogen bonds (H-bonds), have shown intriguing latent for …
Active learning molecular dynamics-assisted insights into ultralow thermal conductivity of two-dimensional covalent organic frameworks
Two-dimensional covalent organic frameworks (2D COFs) are novel materials with high
porosities and large surface areas that are highly sought after for separation technologies …
porosities and large surface areas that are highly sought after for separation technologies …
Anomalous strain-dependent thermal conductivity in the metal-organic framework HKUST-1
Metal-organic frameworks (MOFs) have often been used for gas storage owing to their high
surface areas and nanoscale pores, where they are packed in the tank. The concomitant …
surface areas and nanoscale pores, where they are packed in the tank. The concomitant …
[HTML][HTML] Molecular dynamics study on the effect of surface ionization on the interfacial heat transfer between silica and water
Understanding the thermal transport across the solid–liquid interface is crucial for the
advancement of modern technology, with particular emphasis on the silica–water interface …
advancement of modern technology, with particular emphasis on the silica–water interface …
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 …
emerged as promising nanoporous materials for gas separation, storage, and adsorption …
Tuning Thermal Conductivity of Hybrid Perovskites through Halide Alloying
Tuning the thermal transport properties of hybrid halide perovskites is critical for their
applications in optoelectronics, thermoelectrics, and photovoltaics. Here, an effective …
applications in optoelectronics, thermoelectrics, and photovoltaics. Here, an effective …
Lattice dynamics and heat transport in zeolitic imidazolate framework glasses
The glassy state of zeolitic imidazolate frameworks (ZIFs) has shown great potential for
energy-related applications, including solid electrolytes. However, their thermal conductivity …
energy-related applications, including solid electrolytes. However, their thermal conductivity …
Direct observation of tunable thermal conductance at solid/porous crystalline solid interfaces induced by water adsorbates
Improving interfacial thermal transport is crucial for heat dissipation in devices with
interfaces, such as electronics, buildings, and solar panels. Here, we design a strategy by …
interfaces, such as electronics, buildings, and solar panels. Here, we design a strategy by …