Related papers: A first principles simulation of rigid water
Biological membranes are essential for the cell life and hydration water provides the driving force for their assembly and stability. Here we study the structural properties of water in a phospholipid membrane. We characterize local…
Confined fluids display complex behavior due to layering and local packing. Here, we disentangle these effects by confining a hard-sphere fluid to the surface of a cylinder, such the circumference extends only over a few particle diameters.…
The structure of water confined in MCM41 silica cylindrical pores is studied to determine if confined water really is simply a version of the bulk liquid which can be substantially supercooled without crystallisation. A combination of total…
We use video microscopy to study a two-dimensional (2D) model fluid of charged colloidal particles suspended in water and compute the pressure from the measured particle configurations. Direct experimental control over the particle density…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
A stable partitioned algorithm is developed for fluid-structure interaction (FSI) problems involving viscous incompressible flow and rigid bodies. This {\em added-mass partitioned} (AMP) algorithm remains stable, without sub-iterations, for…
Computational fluid dynamics and aerodynamics, which complement more expensive empirical approaches, are critical for developing aerospace vehicles. During the past three decades, computational aerodynamics capability has improved…
In the free energy of hydration of a solute, the chemical contribution is given by the free energy required to expel water molecules from the coordination sphere and the packing contribution is given by the free energy required to create…
In the present chapter we focus on the fundamentals of non-grid-conforming numerical approaches to simulating particulate flows, implementation issues and grid convergence vs. available reference data. The main idea is to avoid adapting the…
We derive a general closed expression for the local pressure exerted onto the corrugated walls of a channel confining a fluid medium. When the fluid medium is at equilibrium the local pressure is a functional of the shape of the walls. It…
A stable partitioned algorithm is developed for fluid-structure interaction (FSI) problems involving viscous incompressible flow and rigid bodies. This {\em added-mass partitioned} (AMP) algorithm remains stable, without sub-iterations, for…
A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the…
Disordered molecular systems such as amorphous catalysts, organic thin films, electrolyte solutions, and water are at the cutting edge of computational exploration today. Traditional simulations of such systems at length-scales relevant to…
Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh…
First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core…
Square water takes into account the directionality of hydrogen bonds. The model is reviewed and its properties as a solvent for apolar particles are studied through Monte Carlo simulations. Specific heat measurements are used to identify…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…