相关论文: Modernist Materials Synthesis: Finding Thermodynam…
A common bottleneck for materials discovery is synthesis. While recent methodological advances have resulted in major improvements in the ability to predicatively design novel materials, researchers often still rely on trial-and-error…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
These lectures start with the mean field theory for a symmetric binary fluid mixture, addressing interfacial tension, the stress tensor, and the equations of motion (Model H). We then consider the phase separation kinetics of such a…
A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understandable way. In this work, we advance methods to identify…
Experimental science is enabled by the combination of synthesis, imaging, and functional characterization. Synthesis of a new material is typically followed by a set of characterization methods aiming to provide feedback for optimization or…
Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative impact on the design of multifunctional electrical and optical…
Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are…
A universal mechanism of superconductivity applicable to ``low temperature'' and ``high temperature'' superconductors is proposed in this paper. With this model of mechanism experimental facts of superconductors can be qualitatively…
Emerging multiphysics metamaterials offer a distinct possibility for regulating complex physical processes. However, two severe constraints still lower their functionality and tunability. First, multiphysics functionality is fixed once…
We investigate the thermodynamical properties of nuclear matter in heavy ion collisions, in particular with respect to questions of thermodynamical instability, phase transitions and fragmentation. For this we analyze results of…
Although the invention of the metamaterials has stimulated the interest of many researchers and possesses many important applications, the basic design idea is very simple: composing effective media from many small structured elements and…
Hyperbolic Metamaterials (HMMs) continue to be intriguing due to their applications in super resolution imaging and spontaneous emission control. One of the successful realizations of HMMs is a layered metal-dielectric film. Despite the…
We consider viscous, heat conducting mixtures of molecularly miscible chemical species forming a fluid in which the constituents can undergo chemical reactions. Assuming a common temperature for all components, we derive a closed system of…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the…
The search for pathways that optimize the formation of a particular target molecule in a reaction network is a key problem in many settings, including reactor systems. Chemical reaction networks are mathematically well represented as…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the goal to provide a synthesis route. Its two primary research…
Classical theory of crystals states that a medium to be considered homogeneous must satisfy the following requirements: a) the dimension of the elementary cell must be much smaller than the incident wavelength; b) the sample must contain a…
Melting and solidification processes are often affected by natural convection of the liquid, posing a multi-physics problem involving fluid flow, convective and diffusive heat transfer, and phase-change reactions. Enthalpy methods formulate…