Related papers: Study of Entropy-Driven Polymorphic Stability for …
With the help of von Neumann entropy, we study numerically the localization properties of two interacting particles (TIP) with on-site interactions in one-dimensional disordered, quasiperiodic, and slowly varying potential systems,…
We present a detailed $^{31}$P nuclear magnetic resonance (NMR) study of the molecular rotation in the compound [Cu(pz)$_{2}$(2-HOpy)$_{2}$](PF$_{6}$)$_{2}$, where pz = C$_4$H$_4$N$_2$ and 2-HOpy = C$_5$H$_4$NHO. Here, a freezing of the…
Intrinsically disordered proteins (IDPs) do not possess well-defined three-dimensional structures in solution under physiological conditions. We develop all-atom, united-atom, and coarse-grained Langevin dynamics simulations for the IDP…
Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids, and solids, as the spectra contain a wealth of information concerning in particular the dynamics of these systems. Atomic scale simulations can be…
Reaction-diffusion systems driven far from thermodynamic equilibrium through the injection of energy can support multiple distinct spatial patterns that persist as long-lived dynamical phases. The stability of these metastable phases is not…
The prediction of the three-dimensional structures of the native state of proteins from the sequences of their amino acids is one of the most important challenges in molecular biology. An essential ingredient to solve this problem within…
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic…
Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD)…
When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…
Amorphous to crystalline phase transitions in phase change materials (PCM) can have strong influence on the actuation of microelectromechanical systems under the influence of Casimir forces. Indeed, the bifurcation curves of the stationary…
The accurate characterization of eigenmodes and eigenfrequencies of two-dimensional ion crystals provides the foundation for the use of such structures for quantum simulation purposes. We present a combined experimental and theoretical…
The Nystr\"om method is a widely used technique for improving the scalability of kernel-based algorithms, including kernel ridge regression, spectral clustering, and Gaussian processes. Despite its popularity, the numerical stability of the…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
The relaxation of atomic positions to their optimal structural arrangement is crucial for understanding the emergence of new physical behavior in long scale superstructures in twisted bilayers of two-dimensional materials. The amount of…
In this article, the dynamics of an unbalanced two-ion crystal comprising the 'target' and the 'sensor' ions confined in a Penning trap has been studied. First, the low amplitude regime is addressed. In this regime, the overall potential…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
We show that the stability of three-dimensional Skyrmions in trapped Bose-Einstein condensates depends critically on scattering lengths, atom numbers, trap rotation and trap anisotropy. In particular, for the $^{87}$Rb $|F=1,m_{f}=-1>$,…
The formation of smart emulsions or foams whose stability can be controlled on-demand by switching external parameters is of great interest for basic research and applications. An emerging group of smart stabilizers are microgels, which are…
Anharmonic inter-atomic potential x to power of n, n>1, has been used in molecular dynamics (MD) simulations of stress dynamics of FCC oriented crystal. The model of the chain of masses and springs is found as a convenient and accurate…