Related papers: A New Transferable Interatomic Potential for Molec…
We report the first large scale molecular dynamics simulations of the effect of the photoisomerization of probe molecules on the dynamics of a glassy molecular material. We show that the photoisomerization of the probe molecules induces the…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
A key property of glass forming alloys, the anomalously small volume difference with respect to the crystal, is shown to arise as a direct consequence of the soft repulsive potentials between metals. This feature of the inter-atomic…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
The role of porous structure and glass density in response to compressive deformation of amorphous materials is investigated via molecular dynamics simulations. The disordered, porous structures were prepared by quenching a high-temperature…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieving an atomistic description of ferroelectric and dielectric phenomena is classical molecular…
We consider the correlations and superfluid properties of a Bose gas in an external potential. Using a Bogoliubov scheme, we obtain expressions for the correlation function and the superfluid density in an arbitrary external potential.…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
We theoretically investigate the glass-transition problem for a quasi-two-dimensional colloidal dense suspension modulated by a one-dimensional periodic external potential as imposed by interfering laser beams. Relying on a mode-coupling…
Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…
Many properties of alloyed chalcogenide glasses can be closely correlated with the average coordination of these compounds. This is the case, for example, of the ultrasonic constants, dilatometric softening temperature and the vibrational…
Using a modified Lennard-Jones model for anisotropic particles, we present results of molecular dynamics simulation in two dimensions. In one-component systems, we find crystallization, a Berezinskii-Kosterlitz-Thouless phase, and a…
As a nontrivial solid state of matter, the glassy-crystal state embraces physical features of both crystalline and amorphous solids, where a long-range ordered periodic structure formed by the mass centers of constituent molecules…
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…
Glass formation is one of the most interesting phenomena in the condensed matter field. Considerable effort has gone into understanding and predicting the glass formability. However, the previous prediction requires the glass first made…
The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase field crystal free…