Related papers: Molecular dynamics simulations of surface modifica…
We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
We develop a new Voronoi protocol, which is a space tessellation method, to generate fully dense (containing no voids) nanocrystalline models of copper (Cu) with precise grain size control; we also perform uniaxial tensile tests using…
Melting is an everyday phase transition that is determined by thermodynamic parameters like temperature and pressure. In contrast, ultrafast melting is governed by the microscopic response to a rapid energy input and, thus, can reveal the…
The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…
Energetic particle irradiation of solids can cause surface ultra-smoothening, self-organized nanoscale pattern formation, or degradation of the structural integrity of nuclear reactor components. Periodic patterns including high-aspect…
Context: Complex molecules such as ethanol and dimethyl ether have been observed in a number of hot molecular cores and hot corinos. Attempts to model the molecular formation process using gas phase only models have so far been…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission in planar nanodiodes. The effects of space charge and emitter radius are examined and compared to previous…
We consider a nanomachining process of hard, abrasive particles grinding on the rough surface of a polycrystalline ferritic work piece. Using extensive large-scale molecular dynamics (MD) simulations, we show that the mode of…
In the manufacturing process of high-performance particulate materials, viscous sintering plays a crucial role, particularly in fields such as polymer processing and additive manufacturing. The interactions between microscopic particles,…
A setup for studying the influence of external electric fields on dynamic surface processes is described. Spatially-extended homogeneous electric fields are realized by applying a DC voltage in between a planar electrode and a metallic…
Severe plastic deformation of powder blends consisting of SmCo5-Cu results in magnetically hardened nanocomposite bulk materials. The microstructure is continuously refined with increasing torsional deformation, yet, coercivity saturates at…
Liquid-metal infiltrated Cu30Mo70 (weigth percentage) is subjected to severe plastic deformation using high pressure torsion. The initially equiaxed dual phase structure is gradually transformed into a lamellar structure composed of…
Microstructural changes in solids, driven by energy flows, do not develop in a static continuous space, such as the space considered in conventional plasticity models. The applied forces create an evolving internal energy landscape, which…
In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
Laboratory and numerical corrosion experiments impose an electric potential on the metal surface, differing from natural corrosion conditions, where corrosion typically occurs in the absence of external current sources. In this work, we…
A decrease of fracture toughness of irradiated materials is usually observed, as reported for austenitic stainless steels in Light Water Reactors (LWRs) or copper alloys for fusion applications. For a wide range of applications (e.g.…
Thermomechanical processes such as fatigue and shock have been suggested to cause and contribute to rock breakdown on Earth, and on other planetary bodies, particularly airless bodies in the inner solar system. In this study, we modeled…