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Hot molecular cores (HMCs) are intermediate stages of high-mass star formation and are also known for their rich emission line spectra at (sub-)mm wavebands. The observed spectral feature of HMCs such as total number of emission lines and…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
The role of vibrational excitation of reactants in driving reactions involving polyatomic species has been often studied by means of classical or quasi-classical trajectory simulations. We propose a different approach based on investigation…
Using numerical simulations, we study the non-equilibrium coarsening dynamics of a binary solvent around spherical colloids in the presence of a temperature gradient. The coarsening dynamics following a temperature quench is studied by…
While deeply supercooled liquids exhibit divergent viscosity and increasingly heterogeneous dynamics as the temperature drops, their structure shows only seemingly marginal changes. Understanding the nature of relaxation processes in this…
The self-consistent harmonic oscillator model including the three-dimensional cranking term is extended to describe collective excitations in the random phase approximation. It is found that quadrupole collective excitations associated with…
In this work we report the results concerning calculations for quantum-mechanical rotational transitions in molecular hydrogen, H$_2$, induced by an ultra-cold ground state anti-hydrogen atom $\bar{H}_{1s}$. The calculations are…
We present 3D smoothed particle hydrodynamics simulations of the collapse of clumps formed through gravitational instability in the outer part of a protoplanetary disc. The initial conditions are taken directly from a global disc…
We investigate freely cooling systems of rough spheres in two and three dimensions. Simulations using an event driven algorithm are compared with results of an approximate kinetic theory, based on the assumption of a generalized homogeneous…
We experimentally demonstrate that the rotation of molecules embedded in helium nanodroplets can be controlled with an optical centrifuge, allowing for the study of molecular dynamics inside the strongly interacting many-body environment of…
Exploring inelastic and reactive collisions on the quantum level is a main goal of the developing field of ultracold chemistry. We present first experimental studies of inelastic collisions of metastable ultracold triplet molecules in the…
We develop a theory in order to describe the effect of relaxation in a condensed medium upon the quantum decay of a metastable liquid near the spinodal at low temperatures. We find that both the regime and the rate of quantum nucleation…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Giant molecular clouds contain supersonic turbulence and simulations of magnetohydrodynamic turbulence show that these supersonic motions decay in roughly a crossing time, which is less than the estimated lifetimes of molecular clouds. Such…
Recent NMR experiments on supercooled toluene and glycerol by Hinze and Bohmer show that small rotation angles dominate with only few large molecular rotations. These results are here interpreted by assuming that viscous liquids are…
Can a $C_{60}$ molecule chemisorbed on an aluminium surface, exhibit rolling motion and even move on the surface? Here we presents the results of our calculation which shows that $C_{60}$ can move on that surface utilizing its own rolling…
Accurate computer simulations of the rotational dynamics of linear molecules solvated in He clusters indicate that the large-size (nano-droplet) regime is attained quickly for light rotors (HCN, CO) and slowly for heavy ones (OCS, N$_2$O,…
We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and…
Stereodynamic control of resonant molecular collisions has emerged as a new frontier in cold molecule research. Recent experimental studies have focused on weakly interacting molecular systems such as HD collisions with H$_2$, D$_2$ and He.…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…