相关论文: Properties of the tetravalent actinide series in a…
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…
The increasing integration of renewable energy sources has introduced complex dynamic behavior in power systems that challenge the adequacy of traditional continuous-time modeling approaches. These developments call for modeling frameworks…
Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…
Computer simulations can aid in understanding how collective materials properties emerge from interactions between simple constituents. Here, we introduce a coarse-grained model that enables simulation of networks of actin filaments, myosin…
The coordination of cascading hydropower systems represents a fundamental challenge in modern energy systems engineering, requiring a sophisticated balance between multi-reservoir physics, stringent environmental regulations, and dynamic…
We formulate a model for the dynamic growth of a membrane developing in a flow as the result of a precipitation reaction, a situation inspired by recent microfluidic experiments. The precipitating solid introduces additional forces on the…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Mineralization of bone and teeth involves interactions between biomolecules and hydroxyapatite. Associated complex interfaces and processes remain difficult to analyze at the 1 to 100 nm scale using current laboratory techniques, and prior…
The recently formulated framework of anisotropic hydrodynamics is used in 3+1 dimensions to study behavior of matter created in relativistic heavy-ion collisions. The model predictions for various hadronic observables show that the effects…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…
Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations…
Metamaterials provide exceptional control over physical phenomena, enabling many disruptive technologies. However, researches in hydrodynamic meta-devices have mainly used intrusive methods to manipulate material structures, limited by…
The applicability of the three steps systematic parametrization procedure (3SSPP) to develop a force field for primary amines was evaluated in the present work. Previous simulations of primary amines show that current force fields (FF) can…
We review progress in the hydrodynamic description of heavy-ion collisions, focusing on recent developments in modeling the fluctuating initial state and event-by-event viscous hydrodynamic simulations. We discuss how hydrodynamics can be…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
Hafnium hydride is a promising material for next-generation nuclear reactors, particularly as control rods for fast fission and shielding in fusion systems. The material's intrinsic brittleness encourages its use in the form of…
In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold…
Long simulation times in climate sciences typically require coarse grids due to computational constraints. Nonetheless, unresolved subscale information significantly influences the prognostic variables and can not be neglected for reliable…