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Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
Significant efforts have been committed to understanding the fundamental combustion chemistry of ammonia at high-pressure and low-temperature conditions with or without blending with other fuels, as these are promising to improve ammonia…
High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…
Half-Heusler alloys such as the (Zr,Hf)NiSn intermetallic compounds are important thermoelectric materials for converting waste heat into electricity. Reduced electrical resistivity at the hot interface between the half-Heusler material and…
The thermal and field emission of electrons from protrusions on metal surfaces is a possible limiting factor on the performance and operation of high-gradient room temperature accelerator structures. We present here the results of extensive…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
Magnetic thin film heterostructures have been widely studied for fundamental interests in the emergence of novel phenomena accompanied by the heterointerface formation as well as their promising practical potential. Combining x-ray magnetic…
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…
Ultra-lean premixed hydrogen combustion is a possible solution to decarbonize industry, while limiting flame temperatures and thus nitrous oxide emissions. These lean hydrogen/air flames experience strong preferential diffusion effects,…
Contrails have recently gained widespread attention due to their large and uncertain estimates of effective radiative forcing, i.e., warming effect on the planet, comparable to those of carbon dioxide. To study this aircraft-induced cloud…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
We investigate the systematics of fission barriers in superheavy elements in the range Z = 108-120 and N = 166-182. Results from two self-consistent models for nuclear structure, the relativistic mean-field (RMF) model as well as the…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Many time-dependent deformation processes at elevated temperatures produce significant concurrent microstructure changes that can alter the mechanical properties in a profound manner. Such microstructure evolution is usually absent in…
In this study, we explore mixed-dimensional Thermo-Hydro-Mechanical (THM) models in fractured porous media accounting for Coulomb frictional contact at matrix fracture interfaces. The simulation of such models plays an important role in…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
Numerical models based on the finite-element method (FEM) are popular tools for investigating the macroscopic electromagnetic behavior of high-temperature superconductor (HTS) applications. This article explains how to use the $T$-$A$…
The high cost of density functional theory has hitherto limited the ab initio prediction of equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science…
Ferromagnetic electrodes chemically bonded with thiol functionalized molecules can produce novel molecular spintronics devices. However, major challenges lie in developing Ferromagnetic electrodes based commercially viable device…
In inertial confinement fusion, the DT fusion alpha particles carry not only energy but also appreciable momentum that is typically neglected in models of thermonuclear burn. In the central hotspot ignition scheme, the hotspot must…