相关论文: Controlling Thermal Expansion: a Metal Organic Fra…
Active thermal control is crucial in achieving the required accuracy and throughput in many industrial applications, e.g., in the medical industry, high-power lighting industry, and semiconductor industry. Thermoelectric Modules (TEMs) can…
In order to explore the influence of combustion-induced thermal expansion on turbulence, a new research method is introduced. The method consists in jointly applying Helmholtz-Hodge decomposition and conditioned structure functions to…
Thermalized elastic membranes without distant self-avoidance are believed to undergo a crumpling transition when the microscopic bending stiffness is comparable to $kT$, the scale of thermal fluctuations. Most potential physical…
This study delves into the transformation journey of Zr-based Metal-Organic Frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of…
Thermal mode spectroscopy (TMS) has been recently proposed for accurately measuring thermal diffusivity of solids from a temperature decay rate of a specific thermal mode selected by three- dimensional (anti)nodal information [Phys. Rev.…
We study heat conduction in (n, 0)/(2n, 0) intramolecular junctions by using molecular dynamics method. It is found that the heat conduction is asymmetric, namely, heat transports preferably in one direction. This phenomenon is also called…
The dehydrogenation behaviour of a cylindrical Mg metal hydride tank is simulated and examined in the case where the tank is thermally coupled with an operating Solid Oxide Fuel Cell (SOFC) at 7000C. A three-dimensional validated…
Asymmetric heat transfer systems, often referred to as thermal diodes or thermal rectifiers, have garnered increasing interest due to their wide range of application possibilities. Most of those previous macroscopic thermal diodes either…
Future gas turbine engines will operate at higher gas temperatures and consequentially hot-section components such as blades, vanes and combustors, will be subject to higher thermal radiation fluxes than today. Current thermal barrier…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
The mechanical properties of thermally excited two-dimensional crystalline membranes can depend dramatically on their geometry and topology. A particularly relevant example is the effect on the crumpling transition of holes in the membrane.…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
Optically transparent thermal loss mitigators have recently seen renewed research interests owing to their increasing relevance in the realms ranging from smart windows, efficient greenhouse designs and high-performance-low-cost solar…
Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Thermal conductivity, a fundamental parameter characterizing thermal transport in solids, is typically determined by electron and phonon transport. Although other transport properties including electrical conductivity and thermoelectric…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
Multipoles provide a systematic framework for describing the electronic structures of quantum materials from a symmetry perspective. Thermodynamic multipole moments in crystalline solids exhibit direct microscopic connections to certain…
The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new light on the fascinating phase behavior of flexible…