Related papers: Nonadiabaticity under compression in metastable ca…
Most microscopic descriptions of structural dynamics assume the Born-Oppenheimer separation, where electrons adjust adiabatically to ionic motion. When this separation breaks down, electronic and lattice degrees of freedom can evolve on…
This work aims to study the energy transfer and recombination processes in N$_{2}$$\left(^{1}\sum^{+}_{g}\right)$+N$\left(^{4}S_{u}\right)$ and O$_{2}$$\left(^{3}\sum^{+}_{g}\right)$+O$\left(^{3}P_{2}\right)$ chemical systems when the…
The dissolution and microfluidic mass transfer of carbon dioxide in water at high-pressure conditions are crucial for a myriad of technological applications, including microreactors, extractions, and carbon capture, utilization, and…
We analyze the isotropic compaction of mixtures composed of rigid and deformable incompressible particles by the non-smooth contact dynamics approach (NSCD). The deformable bodies are simulated using a hyper-elastic neo-Hookean constitutive…
Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition of its initial conditions, ideally representing the initial…
The one-dimensional confinement of quasiparticles in individual carbon nanotubes (CNTs) leads to extremely anisotropic electronic and optical properties. In a macroscopic ensemble of randomly oriented CNTs, this anisotropy disappears…
We have investigated NdCo2-xNix cubic Laves compounds with 0 <= x <= 1 using neutron diffraction and bulk magnetization measurements to study the influence of partial Ni substitutions of Co on the phase transitions and the magnetocaloric…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
We study the influence of the turbulent transport on ice chemistry in protoplanetary disks, focusing on carbon and nitrogen bearing molecules. Chemical rate equations are solved with the diffusion term, mimicking the turbulent mixing in the…
The objective of this study is to use molecular dynamics simulation (MD) to evaluate the vesicularity and noble gas fractionation, and to shed light on bubble formation during MORB degassing. A previous simulation study (Guillot and Sator…
In discrete energy structure of nanoscale magnets, nonadiabatic transitions at avoided level crossings lead to fundamental processes of dynamics of magnetizations. The thermal environment causes dissipative effects on these processes. In…
This study explores how molecular shape changes influence the phase behavior of liquid crystals, particularly the nematic (N) phase of 5CB, through all-atom molecular dynamics (MD) simulations. The results demonstrate that molecular shape…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
We performed density-functional theory calculations using the generalized gradient approximation for the exhange-correlation functional to investigate the unusual catalytic behavior of Ru under elevated gas pressure conditions for the…
Ultrafast charge transfer (CT) processes redistribute electronic charge within and between molecular units and play a central role in many physical, chemical, and biological phenomena. However, the microscopic pathways of multiple CT…
The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
We consider the dynamics of a periodic chain of N coupled overdamped particles under the influence of noise, in the limit of large N. Each particle is subjected to a bistable local potential, to a linear coupling with its nearest…
[Abridged] Observations of protoplanetary disks suggest that they are depleted in gas-phase CO. It has been posed that gas-phase CO is chemically consumed and converted into less volatile species through gas-grain processes. Observations of…