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Surface melting temperature is well-known significantly lower than the bulk melting point. But we find that the interior melting temperature in ultrathin nanowires is lower than that of the surface melting . The thermal stability of helical…
A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermo-mechanical properties of a recently proposed 2D transition metal…
This work presents the numerical simulation of the melting process of a particle injected in a plasma jet. The plasma process is nowadays applied to produce thin coatings on metal mechanical components with the aim of improving the surface…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
We study the potential of mean force (PMF) between atomistic silica and gold nanoparticles in the vacuum by using molecular dynamics simulations. Such an investigation is devised in order to fully characterize the effective interactions…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
We have investigated the melting behavior of ultra-thin copper nanowires using classical molecular dynamics simulations. The caloric curves of cylindrical multi-shell copper nanowires showed an insight into the specific phase transition.…
Nanoparticle manipulations require a careful analysis of the forces at play. Unfortunately, traditional force measurement techniques based on the particle velocity do not provide a sufficient resolution, while balancing approaches involving…
Tribological properties of materials play an important role in engineering applications. Up to now, a number of experimental studies have identified correlations between tribological parameters and the mechanical response. Using molecular…
The use of nanoparticles for targeted drug delivery, especially in diseased arteries, is a novel procedure. We are incorporating nanoparticles into blood vessels using a catheter, which could potentially deliver drugs precisely to affected…
Numerical simulations of galaxy formation require a number of parameters. Some of these are intrinsic to the numerical integration scheme (eg the timestep), while others describe the physical model (eg the gas metallicity). In this paper,…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
We report a workflow and the output of a natural language processing (NLP)-based procedure to mine the extant metal-organic framework (MOF) literature describing structurally characterized MOFs and their solvent removal and thermal…
Heat transfer between a silver nanoparticle and surrounding water has been studied using molecular dynamics (MD) simulations. The thermal conductance (Kapitza conductance) at the interface between a nanoparticle and surrounding water has…
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
Antiferromagnetic materials hold promising prospects in novel types of spintronics applications. Assessing the stability of antiferromagnetic nanostructures against thermal excitations is a crucial aspect of designing devices with a high…
Aggregation and settling are crucial phenomena that involve particulate systems. For particle sizes of millimetre and above, there are reasonable accurate predicting tools. However for smaller particle sizes, there appears to be a void in…