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The change of bonding status, typically occurring only in chemical processes, could dramatically alter the material properties. Here, we show that a tunable breaking and forming of a diatomic bond can be achieved through physical means,…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
Controlling the insulator-metal transition (IMT) in correlated oxide system through oxygen vacancy ordering opens up a new paradigm for exploring exotic structural transformation and physical functionality. Oxygen vacancy serves as a…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
The termination regions of non-relativistic jets in protostars and supersonic outflows in classical novae are nonthermal emitters. Given the high densities in these systems, radiative shocks are expected to form. However, in the presence of…
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…
By analytically solving some simple models of phase-ordering kinetics, we suggest a mechanism for the onset of non-equilibrium behaviour in colloid-polymer mixtures. These mixtures can function as models of atomic systems; their physics…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
Nanocellular polyetherimide exhibits significant improvements in mechanical properties like toughness and impact resistance, commonly associated with the presence of nanoporosity. However, this work demonstrates these enhancements, often…
Adiabatic approximations break down classically when a constant-energy contour splits into separate contours, forcing the system to choose which daughter contour to follow; the choices often represent qualitatively different behavior, so…
Observations by ISO and Spitzer towards young stellar objects (YSOs) showed that CO$_2$ segregates in the icy mantles covering dust grains. Thermal processing of ice mixture was proposed as responsible for the segregation. Although several…
(Abridged) Aims & Methods. A two-dimensional, semi-analytical model is presented that follows, for the first time, the chemical evolution from a collapsing molecular cloud (a pre-stellar core) to a protostar and circumstellar disk. The…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…
We examine a non-reciprocally coupled dynamical model of a mixture of two diffusing species. We demonstrate that nonreciprocity, which is encoded in the model via antagonistic cross diffusivities, provides a generic mechanism for the…
Molecular nitrogen is one of the key species in the chemistry of interstellar clouds and protoplanetary disks and the partitioning of nitrogen between N and N2 controls the formation of more complex prebiotic nitrogen-containing species.…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…
The kinetics of the reactions of nitrogen dioxide, NO$_2$, with atomic oxygen and atomic carbon in their ground triplet states ($^3$P) have been studied at room temperature and below using a supersonic flow (Laval nozzle) reactor. O($^3$P)…
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…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…