相关论文: Thermodynamic descriptors to predict oxide formati…

We have evaluated the power factor of transition metal oxides at high temperatures using the Heikes formula and the Ioffe-Regel conductivity. The evaluated power factor is found to be nearly independent of carrier concentration in a wide…

The investigation of the processes of mineral deposit formation and their history is a fundamental task. Solving this task can increase mining efficiency and make a significant contribution to understanding the formation of the Earth's…

Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…

Metal-Organic Frameworks (MOFs) are materials with a high degree of porosity that can be used for applications in energy storage, water desalination, gas storage, and gas separation. However, the chemical space of MOFs is close to an…

Using the recently developed ``Maximum Entropy'' (or ``least biased'') distribution function to truncate the moment hierarchy arising from kinetic theory, we formulate a far-from-equilibrium macroscopic theory that provides the possibility…

The contribution to the free energy for a film of liquid of thickness $h$ on a solid surface, due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, $g(h)$. The precise form of $g(h)$…

Direct-current resistivity is a key probe for the physical properties of materials. In metals, Fermi-liquid (FL) theory serves as the basis for understanding transport. A $T^2$ behavior of the resistivity is often taken as a signature of FL…

Diffusion model deployment has been suffering from high energy consumption and inference latency despite its superior performance in visual generation tasks. Dynamic voltage and frequency scaling (DVFS) offers a promising solution to…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

Quantifying locational carbon emissions in power grids is crucial for implementing effective carbon reduction strategies for customers relying on electricity. This paper presents a carbon-aware optimal power flow (OPF) framework that…

Unsigned Distance Functions (UDFs) can be used to represent non-watertight surfaces in a deep learning framework. However, UDFs tend to be brittle and difficult to learn, in part because the surface is located exactly where the UDF is…

Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…

Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water…

The study proposes a data-driven model which combines the Dynamic Mode Decomposition with multi-linear interpolation to predict the thermal fields of nanofluid flows at unseen Reynolds numbers (Re) and particle volume concentrations…

This work presents a physics-based machine learning framework to predict and analyze oxides of nitrogen (NOx) emissions from compression-ignition engine-powered vehicles using on-board diagnostics (OBD) data as input. Accurate NOx…

Motivated by recent studies on the dynamics of colloidal solutions in narrow channels, we consider the steady state properties of an assembly of non interacting particles subject to the action of a traveling potential moving at a constant…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

We present a theoretical analysis of the dynamic structure factor (DSF) of a liquid at and below the mode coupling critical temperature $T_c$, by developing a self-consistent theoretical treatment which includes the contributions both from…

Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…

Linear temperature dependence of transport coefficients in metals is often ascribed to non-Fermi-liquid physics. Here we demonstrate the $T$-linear behavior of nonlocal conductivity in a clean 2D electron fluid, where carrier collisions…