Related papers: Molecular kinetics of solid and liquid CHCl$_3$
Glass formers exhibit a viscoelastic behavior: at the laboratory timescale, they behave like (glassy) solids at low temperatures, and like liquids at high temperatures. Based on this observation, elastic models relate the long time…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Probing dynamic and static correlation in glass-forming supercooled liquids has been a challenge for decades in spite of extensive research. Dynamic correlation which manifests itself as Dynamic Heterogeneity is ubiquitous in a vast variety…
The existence of substellar cold H2 globules in planetary nebulae and the mere existence of comets suggest that the physics of cold interstellar gas might be much richer than usually envisioned. We study the case of a cold gaseous medium in…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…
We investigate - with Monte Carlo computer simulations - the phase behaviour of dimeric colloidal molecules on periodic substrates with square symmetry. The molecules are formed in a two-dimensional suspension of like charged colloids…
We study analytically and numerically a generic continuum model of an isotropic active solid with internal stresses generated by non-equilibrium `active' mechano-chemical reactions. Our analysis shows that the gel can be tuned through three…
We explore the quantum dynamics of nuclear spin relaxation in cold collisions of $^1\Sigma^+$ molecules with structureless atoms in an external magnetic field. To this end, we develop a rigorous coupled-channel methodology, which accounts…
Shocks, modelled over a broad range of parameters, are used to construct a new tool to deduce the mechanical energy and physical conditions from observed atomic or molecular emission lines. We compute magnetised, molecular shock models with…
Cold molecules are important for many applications, from fundamental precision measurements, quantum information processing, quantum-controlled chemistry, to understanding the cold interstellar medium. Molecular ions are known to be cooled…
In this contribution, we compute the $^1$H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information from Coupled Cluster Molecular Dynamics (CCMD) trajectories…
A physical model and two-dimensional numerical method for computing the evolution and spectra of protostellar clouds are described. The physical model is based on a system of magneto-gasdynamical equations, including ohmic and ambipolar…
We use three-dimensional simulations to study the statistics of supersonic turbulence in molecular clouds. Our numerical experiments describe driven turbulent flows with an isothermal equation of state, Mach numbers around 10, and various…
We have studied the breakup and subsequent fluid flow in very thin films of partially wetting liquid on solid substrates, using molecular dynamics simulations. The liquid is made of short chain molecules interacting with Lennard-Jones…
We consider how trapped molecules can be sympathetically cooled by ultracold atoms. As a prototypical system, we study LiH molecules co-trapped with ultracold Li atoms. We calculate the elastic and inelastic collision cross sections of LiH…
Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish…
Modeling of the spectral line energy distribution (SLED) of the CO molecule can reveal the physical conditions (temperature, density) of molecular gas in Galactic clouds and other galaxies. Recently, the Herschel Space Observatory and ALMA…
The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0…
Molecular dynamics simulations are utilized to study the microwave heating of methane hydrate by the five-body rotation coordinate system with the TIP5P-Ewald model. The structure I of methane hydrate is constructed, and the ice and free…
We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical…