To understand the observed wear in WC/Co tools during machining of Ti-alloys, it is important to know which interfaces are present tool-workpiece contact zone. It has been shown that WC grains with workpiece form a C depleted layer consisting BCC W, and as such, knowledge WC/W can be expected used starting points for further computations great importance. Here, this studied by systematic constr...

Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in Python/C++ that has been designed to minimize the effort required to build deep learning based representation of potential energy and force field and to perform m...

P3HT coordinates were obtained using GaussView with the TopoTools plugin in VMD. A single P3HT 20-mer consisted of 1002 atoms including 2 terminal hydrogen atoms. SWNT coordinates were obtained using the Nanotube Builder plugin in VMD and then relaxed separately with the Tersoff potential before the simulation. In the single P3HT chain – single SWNT runs a simulation box much bigger than the mo...

Accurate predictive modelling of the growth of microbial communities requires the credible representation of the interactions of biological, chemical and mechanical processes. However, although biological and chemical processes are represented in a number of Individual-based Models (IbMs) the interaction of growth and mechanics is limited. Conversely, there are mechanically sophisticated IbMs w...

Mathematical modeling methods are powerful tools in the design of various types nanosystems and analysis processes taking place them. Note that main tasks mathematical nanoscale systems are: formation nanoelements, interaction individual elements nanosystem, determination structure isolated nanosystem dynamic states, calculation parameters during its with environment, macro nanosystem. With thi...

• Thermodynamics of local structure MgNaK chloride with MgOHCl impurity was computed. 5% relative humidity can be stated as a limit for CSP application at 750ºC under nitrogen atmosphere. Thermal conductivity and viscosity have been calculated by molecular dynamic simulations chloride. Molten salts heat transfer fluids (HTF) concentrated solar power (CSP) plant are considered the best thermal s...

Metachronal motions are ubiquitous in terrestrial and aquatic organisms have attracted substantial attention engineering for their potential applications. Hard-magnetic soft materials shown to provide new opportunities metachronal wave-modulated robotic locomotion by multi-agent active morphing response external magnetic fields. However, the design optimization of such robots can be complex, fa...

This paper outlines a framework for using molecular dynamics to simulate the compression of kaolinite saturated at alkaline pH (=8) in low (1 mM) concentration solution. The particles are modelled as flat (3D) ellipsoids and their interactions described by modified form Gay-Berne potential, calibrated against DLVO theory. LAMMPS software was used generate monodisperse slightly polydisperse samp...

The use of predictive models to examine defect production and migration in metallic systems requires a thorough understanding the energetics formation migration. In fully miscible alloys, atomistic properties will all have range values that are heavily dependent on local atomic configurations. this work we used simulation tool Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) i...

Reliably obtaining thermal properties of complex systems, which often involves computing heat flux to obtain conductivity via either Fourier’s law or the Green–Kubo relation, is an important task in modern molecular dynamics simulations. In our previous work [Surblys et al., Phys. Rev. E 99, 051301(R) (2019)], we have demonstrated that atomic stress could be used efficiently compute for molecul...