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We report on the results of molecular dynamics simulation (MD) studies of the classical two-dimensional electron crystal in the presence disorder. Our study is motivated by recent experiments on this system in modulation doped semiconductor…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant…
Dielectric relaxation spectroscopy 10^-1 Hz to 10^6 Hz) is employed to study the molecular dynamics of poly(dimethylsiloxane) (PDMS, Mw=1.7 10^5 g/mol and Mw=9.6 10^4 g/mol as grafted films with thicknesses d below and above the radius of…
We use molecular dynamics computer simulations to investigate the coupling/decoupling between translational and rotational dynamics in a glass-forming liquid of dumbbells. This is done via a careful analysis of the $\alpha$-relaxation time…
We present a direct comparison of the number of dynamically correlated molecules in the shear-mechanical and dielectric relaxations of the following seven supercooled organic liquids: triphenylethylene, tetramethyl-tetraphenyl-trisiloxane,…
The molecular mobility of glassy and supercooled liquid states of clotrimazole is studied using broadband dielectric spectroscopy for a wide range of temperatures and frequency. The dielectric loss data of clotrimazole below T$_{g}$, do not…
Structural transitions and the melting behavior of crystalline poly(ethylene oxide),(CH2-CH2-O)n, (PEO) has been investigated using fully atomistic, constant pressure-constant temperature (NPT) molecular dynamics (MD) simulations. Melting…
We present a detailed analysis of the molecular kinetics of CHCl$_3$ in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid…
We report dynamical shear-modulus measurements for five glass-forming liquids (pentaphenyl trimethyl trisiloxane, diethyl phthalate, dibutyl phthalate, 1,2-propanediol, and m-touluidine). The shear-mechanical spectra are obtained by the…
Molecular dynamics simulations are performed to investigate heterogeneous dynamics in amorphous glassy materials under oscillatory shear strain. We consider three-dimensional binary Lennard-Jones mixture well below the glass transition…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
We present molecular dynamics simulations on the slow dynamics of a mixture of big and small soft-spheres with a large size disparity. Dynamics are investigated in a broad range of temperature and mixture composition. As a consequence of…
In the present work, a detailed analysis of the glassy behavior and the relaxation dynamics of the liquid crystal dimer {\alpha}-(4-cyanobiphenyl-4'-yloxy)-{\omega}-(1-pyrenimine-benzylidene-4'-oxy) heptane (CBO7O.Py) throughout both…
The crux of understanding the superconducting mechanism in pressurized Ruddlesden-Popper nickelates hinges on elucidating their structural phases. Under ambient conditions, the trilayer nickelate La4Ni3O10 stabilizes in a twinned monoclinic…
Very thin elastic sheets, even at zero temperature, exhibit nonlinear elastic response by virtue of their dominant bending modes. Their behavior is even richer at finite temperature. Here we use molecular dynamics (MD) to study the…
The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…
We report a molecular dynamics (MD) study of the collective dynamics of a simple monatomic liquid -interacting through a two body potential that mimics that of lithium- across the liquid-glass transition. In the glassy phase we find…
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…