Related papers: Probing Spatial Locality in Ionic Liquids with the…
Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…
It has recently been suggested that chemical processing can shape the spatial distributions of complex molecules in the Orion-KL region and lead to the nitrogen-oxygen "chemical differentiation" seen in previous observations of this source.…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
The recently proposed Hamiltonian Adaptive Resolution Scheme (H-AdResS) allows to perform molecular simulations in an open boundary framework. It allows to change on the fly the resolution of specific subset of molecules (usually the…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
We report on a new capability added to our general relativistic radiation-magnetohydrodynamics code, Cosmos++: an implicit Monte Carlo (IMC) treatment for radiation transport. The method is based on a Fleck-type implicit discretization of…
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…
We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One…
Observations show that the ISM contains sub-structure on scales less than 1 pc, detected in the form of spatial and temporal variations in column densities or optical depth. Despite the number of detections, the nature and ubiquity of the…
We exploit a prescription to observe directly the physical properties of the thermodynamic limit under continuously applied field in one-dimensional quantum finite lattice systems. By systematically scaling down the energy of the…
Analysis of nanoscale short-range chemical and/or structural order via (scanning) transmission electron microscopy (S/TEM) imaging is fundamentally limited by projection of the three dimensional sample, which averages informational along…
Fluid transport across nanometric channels induced by electric, pressure and concentration gradients is ubiquitous in biological systems and fosters various applications. In this context, computer simulation setups with well-defined…
The unfolding of molecular complexes or biomolecules under the influence of external mechanical forces can routinely be simulated with atomistic resolution. To obtain a match of the characteristic time scales with those of experimental…
Estimating molecular abundances ratios from the direct measurement of the emission of the molecules towards a variety of interstellar environments is indeed very useful to advance in our understanding of the chemical evolution of the…
Ionic Liquids feature thermophysical properties that are of interest in solvents, energy storage materials and tenable lubrication applications. Recently, a series of coarse grained (CG) models was developed to investigate…
We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of…
We describe a powerful methodology for numerical solution of 3-D self-gravitational hydrodynamics problems with extremely high resolution. Our method utilizes the technique of local adaptive mesh refinement (AMR), employing multiple grids…
The use of the isoconfigurational ensemble to explore structure-dynamic correlations in supercooled liquids is examined. The statistical error of the dynamic propensity and its spatial distribution are determined. The authors present the…