Simulations and Results

After energy minimization, the simulations were run at constant pressure using a Langevin piston Nose-Hoover method as implemented in the NAMD software package until the system had reached its equilibrium volume at a pressure of 1 atm and 300 K in the NPT (constant particle number, pressure, and temperature) ensemble. The system s behavior was then simulated for 200 ns (100 million steps) in the A F T (constant particle number, volume, and 

While the lithium ions do not intercalate within the simulation time given above, it is expected that given enough time they will move towards the graphite sheets and be intercalated. To test whether intercalation is possible in such a model system, one of the lithium ions was positioned between the graphite sheets at the beginning of a simulation, and we observed whether it diffused out from between the sheets. The lithium ion stayed intercalated, even after 400 ns. 

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One of the ways you may share your simulations and results with others is through email. If you have errors in a project and cannot find the answer, you may wish to contact me for help. If it is a question about a circuit, I may ask you to email me the project because discussing the problem through email can be nonproductive. Emailing projects is fairly easy to do, but you must follow a few guidelines ... 

Another viable method to compare experiments and theories are simulations of either the cell model with one or more infinite rods present or to take a solution of finite semi-flexible polyelectrolytes. These will of course capture all correlations and ionic finite size effects on the basis of the RPM, and are therefore a good method to check how far simple potentials will suffice to reproduce experimental results. In Sect. 4.2, we shall in particular compare simulations and results obtained with the DHHC local density functional theory to osmotic pressure data. This comparison will demonstrate to what extent the PB cell model, and furthermore the whole coarse grained RPM approach can be expected to hold, and on which level one starts to see solvation effects and other molecular details present under experimental conditions. 

Following discussion and acceptance of the SA results, including both model-based and trial-based input factor adjustments, the efficacy trial simulations may proceed as planned. For each possible trial design, the appropriate input factors and output responses are simulated and results are compared to determine the most appropriate design. As discussed previously, this final decision likely will not only be based on a specific p-value or trial power, but will also include valuations based on trial duration, monetary cost, or information gained or lost toward continuing development goals (e.g., an overall measure of clinical utility). 

The transition of R from scaling as by Equation 4.16 to linear proportionality by Equation 4.18 at short was seen in simulations and results in slight bending of curves at the left of Figure 4.2a. 

The centerpiece of this design is a nonhnear, current and voltage dependent impedance, which reproduces a charge transfer resistance and therefore must have a response curve close to the Butler-Vohner equation. This is implemented by two diodes connected antiparallel and a resistor connected in parallel. The resistor s task is to adjust the hnearity. The subcircuit is shown in Fig. 8. This nonhnear element replaces the resistor Rp (Fig. 8) for the foUowing simulations and results. 

Nikitin, N.V., Pavel ev, AA., 1998. Turbulent flow in a channel with permeable walls, direct numerical simulation and results of three-parameter model. Fluid Dyn. 33, 826-832. 

The modeling results for 1-day are shown in Table 4 (Scenario A) and Table 5 (Scenario B). The time-dependent storage discharge effects are modeled by additional simulations and results are reported... 

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