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Freezing of complex fluids is central to a wide range of natural and technological processes, where the interplay between heat transport, solute redistribution, and interfacial deformation gives rise to complex morphologies. Unlike simple…
Multiparticle collision dynamics (MPCD) enables to simulate fluid dynamics including both hydrodynamics and thermal fluctuations. Its main use concerns complex fluids, where the solvent interacts with concentrated solutes, may they be…
We employ a molecular dynamics (MD) study to explore pattern selection in binary fluid mixtures ($AB$) undergoing surface-directed spinodal decomposition on a chemically patterned amorphous substrate. We chose a checkerboard pattern with…
Accelerated Stokesian Dynamics (ASD) simulation and a microstructural theory are applied to study structure and the viscosity of hard-sphere Brownian suspensions in active microrheology (MR).We consider moderate to dense suspensions, from…
Colloidal mixtures represent a versatile model system to study transport in complex environments. They allow for a systematic variation of the control parameters, namely size ratio, total volume fraction and composition. We study the…
We present numerical and analytical results describing the effect of hydrodynamic interactions on the dynamics of a short polymer chain in solution. A molecular dynamics algorithm for the polymer is coupled to a direct simulation Monte…
A number of different multiscale methods have been developed as a robust alternative to upscaling and as a means for accelerated reservoir simulation of high-resolution geomodels. In their basic setup, multiscale methods use a restriction…
Microscopic dynamics of complex fluids in the early stage of spinodal decomposition (SD) is strongly intertwined with the kinetics of structural evolution, which makes a quantitative characterization challenging. In this work, we use x-ray…
We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…
The relaxation dynamics in two van der Waals bonded and one hydrogen-bonding molecular liquids is studied as a function of pressure and temperature by incoherent neutron scattering using simultaneous dielectric spectroscopy. The dynamics is…
Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…
Molecular dynamics simulations of myoglobin and aspartate aminotransferase, with explicit solvent, are shown to accurately reproduce the experimentally measured molar volumes. Single amino-acid substitution at VAL39 of aspartate…
We investigate the structure and equilibrium linear-response dynamics of suspensions of hard colloidal dumbbells using Brownian Dynamics computer simulations. The focus lies on the dense fluid and plastic crystal states of the colloids with…
Quantum mechanical equations of motion are strictly linear in state descriptors, such as wavefunctions and density matrices, but equations describing chemical kinetics and hydrodynamics may be non-linear in concentrations. This…
Self-assembled fibrillar network (SAFIN) hydrogels and organogels are commonly obtained by a crystallization process into fibers induced by external stimuli like temperature or pH. The gel-to-sol-to-gel transition is generally readily…
We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…
We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…
We propose a simple and reliable method to measure the liquid crystal surface anchoring strength by molecular simulation. The method is based on the measurement of the long-range fluctuation modes of the director in confined geometry. As an…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish…