Related papers: Molecular kinetics of solid and liquid CHCl$_3$
We present extensive molecular dynamics simulations of a liquid of symmetric dumbbells, for constant packing fraction, as a function of temperature and molecular elongation. For large elongations, translational and rotational degrees of…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
We predict that it is possible to cool rotational, vibrational and translational degrees of freedom of molecules by coupling a molecular dipole transition to an optical cavity. The dynamics is numerically simulated for a realistic set of…
We present a superfluid hydrodynamic model for the increase in moment of inertia, $\Delta I$, of molecules rotating in liquid $^4$He. The static inhomogeneous He density around each molecule (calculated using the Orsay-Paris liquid $^4$He…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
We study by computer simulations the coupled rotational and translational dynamics of three important linear diatomic molecules, namely, carbon monoxide (CO), nitric oxide (NO) and cyanide ion (CN-) in water. Translational diffusion of…
A spectral survey of methyl acetylene (CH3CCH) was conducted toward the hot molecular core/outflow G331.512-0.103. Our APEX observations allowed the detection of 41 uncontaminated rotational lines of CH3CCH in the frequency range between…
Molecules immersed in liquid helium are excellent probes of superfluidity. Their electronic, vibrational and rotational dynamics provide valuable clues about the superfluid at the nanoscale. Here we report on the experimental study of the…
We use computer simulations to study the dynamics of a physical gel at high densities where gelation and the glass transition interfere. We report and provide detailed physical understanding of complex relaxation patterns for time…
Recent experiments on liquid water show collective dipole orientation fluctuations dramatically slower then expected (with relaxation time $>$ 50 ns) [D. P. Shelton, Phys. Rev. B {\bf 72}, 020201(R) (2005)]. Molecular dynamics simulations…
The projected shell model with configuration mixing for nuclear chirality is developed and applied to the observed rotational bands in the chiral nucleus $^{130}$Cs. For the chiral bands, the energy spectra and electromagnetic transition…
A vortex molecule is a topological excitation in two coherently coupled superfluids consisting of a vortex in each superfluid connected by a domain wall of the relative phase, also known as a Josephson vortex. We investigate the dynamics of…
Chirality is a recurrent theme in the study of biological systems, in which active processes are driven by the internal conversion of chemical energy into work. Bacterial flagella, acto-myosin filaments and microtubule bundles are active…
Accurate rovibrational molecular models are employed to gain insight in high-resolution into the collective effects and intermolecular processes arising when molecules in the gas phase are interacting with a resonant infrared (IR) radiation…
Two different preparation methods (liquid-quenching and evaporation) of chalcogenide glasses have been investigated by molecular dynamics simulations. Our particular aim was to determine how the structural changes occur due to the different…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
We present the results of a series of calculations studying the collapse of molecular cloud cores performed using a three-dimensional smoothed particle hydr odynamics code with radiative transfer in the flux-limited diffusion approximation.…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…