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Reversible hydrogen uptake and the metal/dielectric transition make the Mg/MgH$_2$ system a prime candidate for solid state hydrogen storage and dynamic plasmonics. However, high dehydrogenation temperatures and slow dehydrogenation hamper…
We study in this work the dynamics of a collection of identical hollow spheres (ping-pong balls) that rest on a horizontal metallic grid. Fluidization is achieved by means of a turbulent air current coming from below. The upflow is adjusted…
The (1+1)-dimensional kinetic model of crystal growth with simulated self-attraction and random sequential or parallel dynamics is introduced and studied via Monte-Carlo simulations. To imitate the attraction of absorbing atoms the…
The denaturation of the double helix is a template for fundamental biological functions such as replication and transcription involving the formation of local fluctuational openings. The denaturation transition is studied for heterogeneous…
The size and shape of a large variety of polymeric particles, including biological cells, star polymers, dendrimes, and microgels, depend on the applied stresses as the particles are extremely soft. In high-density suspensions these…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
The stability of organic solar cells is strongly affected by the morphology of the photoactive layers, whose separated crystalline and/or amorphous phases are kinetically quenched far from their thermodynamic equilibrium during the…
Nanopowder consolidation under high strain rate shock compression is a potential method for synthesizing and processing bulk nanomaterials. A thorough investigation of the shock deformation of powder materials is of great engineering…
General features of the $\alpha-\beta$ transition of quartz are investigated. Molecular dynamics methods are mainly used, an analytic treatment being deferred to a work in preparation. A basic preliminary observation is that the transition…
We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…
The phase behavior of binary fluid mixtures of hard hyperspheres in four and five dimensions is investigated. Spinodal instability is found by using a recent and accurate prescription for the equation of state of the mixture that requires…
We study the multi-component Ising model, which is also known as the block Ising model. In this model, the particles are partitioned into a fixed number of groups with a fixed proportion, and the interaction strength is determined by the…
The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
Deformation twinning, which occurs in fcc metals only under particular conditions of intrinsic material properties, microstructure, and loading conditions, occupies an indispensable place in their deformation mechanism maps. Nonetheless,…
We present a molecular dynamics simulation study of the phase diagram and melting scenarios of two-dimensional Hertzian spheres with exponent 7/2. We have found multiple re-entrant melting of a single crystal with a triangular lattice in a…
The search for the neutrinoless double beta decay (0$\nu\beta\beta$) is one of the most important quests nowadays in neutrino physics. Among the different techniques used, high pressure xenon (HPXe) gas time projection chambers (TPC) stand…
Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds and molecular construction deformations with formation and breakage of…
Molecular nitrogen exhibits remarkable structural diversity near the polymeric transition, where multiple phases are metastable. Here, we report two new molecular phases. The first, $t\zeta$-N$_2$, is a polytype of monoclinic $C2/c$…
Deformation twinning is generally considered to be the primary mechanism for hexagonal close-packed (hcp) metals due to their limited slip systems. Recent microcompression experiments on hcp metals point to intriguing strong size effects on…