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A new computational method is presented to resolve hydrodynamic interactions acting on solid particles immersed in incompressible host fluids. In this method, boundaries between solid particles and host fluids are replaced with a continuous…
Coupled wave equations are popular tool for investigating longitudinal dynamical effects in semiconductor lasers, for example, sensitivity to delayed optical feedback. We study a model that consists of a hyperbolic linear system of partial…
Cooperative binding affects many processes in biology, but it is commonly addressed only in equilibrium. In this work we explore dynamical cooperativity in driven systems, where the cooperation occurs because some of the bonds change the…
Silicon carbide (SiC) is an important technological material, but its high-temperature phase diagram has remained unclear due to conflicting experimental results about congruent versus incongruent melting. Here, we employ large-scale…
Quantum phases of naturally-occurring systems exhibit distinctive collective phenomena as manifestation of their many-body correlations, in contrast to our persistent technological challenge to engineer at will such strong correlations…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
Many-body dissipative particle dynamics is constructed to exhibit vapour-liquid coexistence, with a sharp interface, and a vapour phase of vanishingly small density. In this form, the model is an unusual example of a soft-sphere liquid with…
The complex behavior of confined fluids arising due to a competition between layering and local packing can be disentangled by considering quasi-confined liquids, where periodic boundary conditions along the confining direction restore…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
Quantum simulation is one of the most promising near term applications of quantum computing. Especially, systems with a large Hilbert space are hard to solve for classical computers and thus ideal targets for a simulation with quantum…
We numerically study dynamics and correlation length scales of a colloidal liquid in both quiescent and sheared conditions to further understand the origin of slow dynamics and dynamic heterogeneity in glass-forming systems. The simulation…
Bonding characteristics of liquid boron at 2500K are studied by using high resolution Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parinello molecular dynamics simulations. Covalent…
Remaining within the pure hydrodynamic approach, we formulate a self-consistent model for simulating the dynamic behavior of matter passing through metastable states in the two-phase liquid-vapor region of the phase diagram. The model is…
Droplet coalescence is ubiquitous in nature and the same time key to various technologies, such as inkjet printing. Here, we report on the coalescence of polymer droplets with different chain lengths coalescing on substrates of different…
We study the coarsening dynamics of two and three dimensional biaxial nematic liquid crystals, using Langevin dynamics. Unlike previous work, we use a model with no a priori relationship among the three elastic constants associated with…
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…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
Within the mode-coupling theory for ideal glass-transitions, the mean-squared displacement and the correlation function for density fluctuations are evaluated for a colloidal liquid of particles interacting with a square-well potential for…