相关论文: Controlling Thermal Expansion: a Metal Organic Fra…
Materials with complex inner structure can be challenging to characterize in an effective way. First, it is difficult to determine the representative volume for such a heterogeneous material. Second, the effective material parameters…
Soft membranes are commonly employed in shape-morphing applications, where the material is programmed to achieve a target shape upon activation by an external trigger, and as coating layers that alter the surface characteristics of bulk…
We consider a free surface thin film placed on a thermally conductive substrate and exposed to an external heat source in a setup where the heat absorption depends on the local film thickness. Our focus is on modeling film evolution while…
Understanding the thermal vibrations and thermal transport in amorphous materials is an important but long-standing issue in several theoretical and practical fields. Using direct molecular dynamic simulations, we demonstrate that the…
This work presents a modeling framework to represent the thermomechanical behavior of complex materials based on micromechanical dynamics. The framework is applied to nuclear fuel rod elements composed of Zircaloy-2 cladding tubes and…
In this article we discuss in detail the effective approaches to enhance the thermal conductivity in polymer composites. It is shown from numerical simulations that maximizing interfacial area between filler and polymer enhances very…
We investigate the mechanisms involved in the thermomigration of interstitial hydrogen in metals. Using irreversible thermodynamics, we develop a comprehensive mechanistic model to capture the controlling effects. Crucially, through…
Materials that exhibit zero thermal expansion have numerous applications, ranging from everyday ceramic hobs to telescope mirrors to devices in optics and micromechanics. These materials include glass ceramics containing crystal phases with…
An irreversible thermodynamical theory of solids is presented where the kinematic quantities are defined in an automatically objective way. Namely, auxiliary elements like reference frame, reference time and reference configuration are…
Since the the first studies of thermodynamics, heat transport has been a crucial element for the understanding of any thermal system. Quantum mechanics has introduced new appealing ingredients for the manipulation of heat currents, such as…
Anisotropic thermal expansion plays a critical role in the performance and reliability of functional materials, yet its theoretical description remains limited. Here, a computational framework that reduces the calculation of thermal…
Several useful thermodynamic relations are derived for metal-insulator transitions, as generalizations of the Clausius-Clapeyron and Eherenfest theorems. These relations hold in any spatial dimensions and at any temperatures. First, they…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Colloidal molecules are ideal model systems for mimicking real molecules and can serve as versatile building blocks for the bottom-up self-assembly of flexible and smart materials. While most colloidal molecules are rigid objects, the…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…
Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the…
Metasurfaces in metal/insulator/metal configuration have recently been widely used in photonics research, with applications ranging from perfect absorption to phase modulation, but why and when such structures can realize what kind of…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
We show that neural networks trained by evolutionary reinforcement learning can enact efficient molecular self-assembly protocols. Presented with molecular simulation trajectories, networks learn to change temperature and chemical potential…