Density profiles, simulated, analysis

Although only one density profile Is shown In each of Figures 7 and 8 the density profiles of the two systems both at equilibrium and In the presence of flow that have been determined. A conclusion of great importance that is suggested by the Couette flow simulations is that the density profiles of the two systems in the presence of flow coincide with the equilibrium density profiles, even at the extremely high shear rates employed in our simulation. A detailed statistical analysis that Justifies this point was presented In Reference ( ). 

Analysis of Peaks in the Simulated Density Profiles of 14.67 A Lithium Vermiculite... 

Longitudinal profiles of shock wave properties in acetylene are shown in Figure 7 for a flyer plate impact speed of 16 km/s and a flyer plate thickness of six unit cells. Profiles for various times up to 1.2 ps after impact are depicted. At early times before the appearance of the release wave, when the mass velocity and density profiles are flat behind the shock front, it is possible to derive the parameters necessary for a Hugoniot analysis. As for methane, it is found that the Rankine-Hugoniot relations are satisfied. The Hugoniot parameters for several of the acetylene and methane simulations are collected in Table 1. Note that for a given flyer plate velocity, the temperature in the reaction zone is much higher for acetylene than for methane due to the exothermicity of the polymerization reactions. 

Figure 19 Predicted thermodynamic behaviors of a single hard-sphere polymeric chain confined in a rigid cage (A) segment density profile from DFT (solid lines) in comparison with MC simulation results (symbols) (B) the reduced osmotic pressure in function of polymer packing fraction comparing with the best fit by using scaling analysis. After Jin et al. (2010).

In order to qualitatively understand the dependence of the particle-membrane interaction on particle size and surface treatment type, several simulations were carried out with various particle radii (Rp = 1.6, 2.0, 2.4, 2.8 and 3.2 nm) and parti-cle-hydrophile interaction parameters (%ph = 1.0,0.0, -1.0, —2.0, -3.0). The results of these simulations are summarized in the phase diagram shown in Figure 10.4. It can be seen that, as the charge density of the particle surface is increased, the particle is attrachng more and more phospholipid molecules away from the membrane so that they could adsorb on the particle surface. In particular, while the neutral particles surround themselves with a monolayer of phospholipids, the strongly charged parhcles must surround themselves with a bilayer, thus taking away twice as much phosphohpids as the neutral particles. This qualitative picture is also supported by the analysis of density profiles across the particle and the... 

Again, for a certain interval of Z [AOT] the interface between the two ME can be destabilised, and in this case it deforms into fingers that grow vertically and symmetrically with time across the interface (see Fig. 6(b)). These structures are successfully predicted by the analysis of the density profile obtained from the cross-diffusion model in analogous conditions and the phenomenology favourably compares with nonlinear simulations. 

There have been several liquid-solid interface simulations on the LJ system. These are reviewed in some detail in Ref. 3. Of these, by far the most extensive are those of Broughton and Gilmer. These studies of the structure and thermodynamics of fee [100], [110] and [111] LJ crystal-liquid interfaces were part of a six-part series on the bulk and surface properties of the LJ system. Like most of the earlier simulations, these were done under triple-point conditions. The numbers of particles for the [111], [100] and [110] simulations were 1790, 1598 and 1674, respectively. Analysis of diffusion profiles, various layer-dependent trajectory plots, pair correlation functions, nearest-neighbor fractions and angular correlations yield a width of about three atomic diameters for all three interfaces. The density profiles indicate an interface width that is larger... 

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