Related papers: Integrating Molecular Dynamics Simulations and Exp…
We analyze phase transitions in the conditional entropy of a sequence caused by a change in the conditional variables. Such transitions happen, for example, when training to learn the parameters of a system, since the transition from the…
Anisotropic flow of hadronic matter is considered as a sensitive tool to detect the early stage dynamics of high-energy heavy-ion collisions. Taking the event by event fluctuations of the collision geometry into account, the elliptic flow…
Many processes in chemistry and physics take place on timescales that cannot be explored using standard molecular dynamics simulations. This renders the use of enhanced sampling mandatory. Here we introduce an enhanced sampling method that…
State-of-the-art simulations of high-energy nuclear collisions rely on hybrid setups, involving in particular a pre-equilibrium stage to let the system evolve from a far-from-equilibrium initial condition towards a near-equilibrated state…
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…
Estimating parameters of mixture model has wide applications ranging from classification problems to estimating of complex distributions. Most of the current literature on estimating the parameters of the mixture densities are based on…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, $V$, for which there is a progressive transition from solute…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
Scaled particle theory for a binary mixture of hard discorectangles and for a binary mixture of hard rectangles is used to predict possible liquid-crystal demixing scenarios in two dimensions. Through a bifurcation analysis from the…
The demixing of a binary fluid mixture, under gravity, is a two stage process. Initially droplets, or in general aggregates, grow diffusively by collecting supersaturation from the bulk phase. Subsequently, when the droplets have grown to a…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
The equations of fluctuating nonlinear hydrodynamics for a two component mixture are obtained with a proper choice of slow variables which correspond to the conservation laws in the system. Using these nonlinear equations we construct the…
Many additive manufacturing (AM) technologies rely on powder feedstock, which is fused to form the final part either by melting or by chemical binding with subsequent sintering. In both cases, process stability and resulting part quality…
We propose and develop a novel and effective perfect sampling methodology for simulating from posteriors corresponding to mixtures with either known (fixed) or unknown number of components. For the latter we consider the Dirichlet…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
We investigate the relative phase coherence properties and the occurrence of demixing instabilities for two mutually interacting and time evolving Bose-Einstein condensates in traps. Our treatment naturally includes the additional…
A plethora of active matter models exist that describe the behavior of self-propelled particles (or swimmers), both with and without hydrodynamics. However, there are few studies that consider shape-anisotropic swimmers and include…