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We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
An optical cavity enhances the interaction between atoms and light, and the rate of coherent atom-photon coupling can be made larger than all decoherence rates of the system. For single atoms, this strong coupling regime of cavity quantum…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
The nebular phase of lanthanide-rich ejecta of a neutron star merger (NSM) is studied by using a one-zone model, in which the atomic properties are represented by a single species, neodymium (Nd). Under the assumption that beta-decay of…
A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate…
Uranium is considered as a very important nuclear energy material because of the huge amount of energy released. As the main products of spontaneous decay of uranium, helium is difficult to react with uranium for its chemical inertness.…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
In a recent experiment by Schaetz group \cite{weckesser2021}, the quantum $s$-wave regime has been attained for alkali and alkaline-earth atom-ion combination (Li-Ba$^+$). We investigate possible outcomes from interaction of this ion-atom…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
This study introduces a catalyst-free, ambient-temperature method for synthesizing nitrogen-based compounds critical to fertilizer production, including ammonia, urea, ammonium salts, and amino acids. The process relies on…
Adsorption of benzoic acid on the (110) surface of rutile, both unreconstructed and (1x2)- reconstructed ones, at saturation coverage of one benzoate per two adjacent five-coordinated Ti5c sites has been studied using DFT simulations, as…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
The experimental realization of emergent spin-orbit coupling through laser-induced Raman transitions in ultracold atoms paves the way for exploring novel superfluid physics and simulating exotic many-body phenomena. A recent proposal with…
Incoherent bremsstrahlung by high-energy particles in crystal is due to the thermal spread of atoms in relation to their equilibrium positions in the lattice. The simulation procedure developed earlier for the incoherent radiation is…
The interaction between Mg edge basal dislocations and rod-shaped $\beta_1'$-MgZn$_2$ precipitates was studied by atomistic simulations using a new interatomic potential. The atomistic model was carefully built taking into account the…
In this paper we review some recent results, obtained jointly with Stu Whittington, for a mathematical model describing a copolymer in an emulsion. The copolymer consists of hydrophobic and hydrophilic monomers, concatenated randomly with…
Using a simple mean-field density functional theory theory (DFT), we investigate the structure and phase behaviour of a model colloidal fluid composed of particles interacting via a pair potential which has a hard core of diameter $\sigma$,…
We consider deuterium compressed to higher than atomic, but lower than nuclear densities. At such densities deuterium is a superconducting quantum liquid. Generically, two superconducting phases compete, a "ferromagnetic" and a "nematic"…
The growing trend towards engineering interfacial complexion (or phase) transitions has been seen in the grain boundary and solid surface systems.Meanwhile, little attention has been paid to the chemically heterogeneous solid/liquid…