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The microscopic mechanisms involved in the formation/dissociation of methane hydrate confined at the nanometer scale are unraveled using advanced molecular modeling techniques combined with a mesoscale thermodynamic approach. By means of…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS2). The potential parameters are fitted to an experimentally-obtained phonon spectrum, and the resulting…
The present work refers to a simulation study on nanoconfined polymers in polymer-MoS 2 nanocomposites as a function of MoS 2 -MoS 2 interlayer separation. We indeed apply reverse nonequlibrium molecular dynamics simulations (RNEMD) to…
The process of creating an atomically defined and robust metallic tip is described and quantified using measurements of contact conductance between gold electrodes and numerical simulations. Our experiments show how the same conductance…
Electrochemical energy storage always involves the capacitive process. The prevailing electrode model used in the molecular simulation of polarizable electrode-electrolyte systems is the Siepmann-Sprik model developed for perfect metal…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the rigid ions approximation using high-performance graphics processors (GPU). In this article we assess the 10 most…
A numerically solvable two-dimensional (2D) model, employed by the authors to study the dissociative recombination of H$_2^+$ in the ungerade symmetry [Phys. Rev. A $\mathbf{98}$, 062706 (2018)], is extended to describe the collision…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
Semiconducting monolayer of 2D material are able to concatenate multiple interesting properties into a single component. Here, by combining opto-mechanical and electronic measurements, we demonstrate the presence of a partial 2H-1T phase…
Mechanisms of nonradiative recombination of electron-hole complexes in Cd(Mn)Se/Zn(Mn)Se quantum dots accompanied by interconfigurational excitations of Mn$^{2+}$ ions are analyzed within the framework of single electron model of deep {\it…
Engineering synthetic dimensions, where the physics of additional spatial dimensions is simulated within the internal states of a quantum system, allows the realisation of phenomena not otherwise accessible in experiments. Ultracold…
Electroactive polymers (EAP) are smart materials that can be used as actuators, sensors or energy harvesters in many fields. We had previously studied an ionic metal-polymer composites (IPMC), which consists in an ionic polymer film such as…
Precise tunability of electronic properties of 2D nanomaterials is a key goal of current research in this field of materials science. Chemical modification of layered transition metal dichalcogenides leads to the creation of…
Improving coherence is a fundamental challenge in quantum simulation and sensing experiments with trapped ions. Here we discuss, experimentally demonstrate, and estimate the potential impacts of two different protocols that enhance, through…
Periodic configurations of electrodes, in particular of microelectrodes, have been of interest since the advent of microfabrication. In this report, theory which is common to any periodic cell (or any cell that can be extended periodically)…
The 3D- and 2D- behaviour of wide parabolic PbTe single quantum wells, which consist of PbTe p-n-p-structures, are studied theoretically and experimentally. A simple model combines the 2D- subband levels and the 3D-Landau levels in order to…
In view of their immensely intriguing properties, two dimensional materials are being intensely researched in search of novel phenomena and diverse application interests, however, studies on the realization of nanocomposites in the…