Related papers: Melt-growth dynamics in CdTe crystals
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
Unraveling the dynamical motions of biomolecules is essential for bridging their structure and function, yet it remains a major computational challenge. Molecular dynamics (MD) simulation provides a detailed depiction of biomolecular…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
The application of generative models in crystal structure prediction (CSP) has gained significant attention. Conditional generation--particularly the generation of crystal structures with specified stability or other physical properties has…
We report first principles theory based electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster. Substantial changes are observed in the electronic structure of the cluster on passivation with fictitious…
We use molecular dynamics to study the ordering of a nematic liquid crystal around a spherical particle or droplet. Homeotropic boundary conditions and strong anchoring create a hedgehog director configuration on the particle surface and in…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
We develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale molecular dynamics (MD) simulations. A…
The dynamical vortex production, with a trap-confining time-dependent stirred potential, is studied by using mass-imbalanced cold-atom coupled Bose-Einstein condensates (BEC). The vortex formation is explored by considering that both…
Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size…
We study the non-equilibrium dynamics of two dimensional planar ion Coulomb crystals undergoing a structural buckling transition to a three plane configuration, driven by a reduction of the transverse confining frequency. This phase…
We study dynamic behavior of Potts model with invisible states near the first-order phase transition temperature. We focus on melting process starting from the perfect ordered state. This model is regarded as a standard model to analyze…
The role of the sublimation of the compound and of the evaporation of the constituents from the gold nanoparticle during the growth of semiconductor nanowires is exemplified with CdTe-ZnTe heterostructures. Operating close to the upper…
In this paper we study the fast adiabatic-like expansion of a one-dimensional Bose-Einstein condensate (BEC) confined in a harmonic potential, using the theory of time-optimal control. We find that under reasonable assumptions suggested by…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
The formation, growth, structure and cluster size distribution (CSD) properties in a two-dimensional system of particles interacting with Lennard-Jones (LJ) potential under controlled cooling condition have been studied using Monte-Carlo…
The output of molecular dynamics simulations is high-dimensional, and the degrees of freedom among the atoms are related in intricate ways. Therefore, a variety of analysis frameworks have been introduced in order to distill complex motions…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
Understanding the mechanism of nucleation of the stable phase inside the metastable parent phase during a first order phase transition has been a subject of outstanding interest in natural science. The problem becomes even more challenging…
The early stage evolution of local atomic structures in a multicomponent metallic glass during its crystallization process has been investigated via molecular dynamics simulation. It is found that the initial thermal stability and earliest…