Simulation Setup

The simulation box consisted of an immobile crystal phase and a mobile inter-lamellar phase - the combination of both interfacial material (covered by bars 

Once created, the sufficient number of initial configurations generated as described below were randomized and then quenched, via intermediate temperatures, to the desired temperature profile, and equUibrated before any measurements were taken. 

It is widely known that united atom force fields lead to hexagonal symmetry of the crystal structure. However, they are quite accurate and efficient for simulation of amorphous structure. In our case of polyethylene, the united atom force field of Paul et al. leads to pseudo-hexagonal symmetry in the a6-plane, in contrast to the experimentally observed orthorhombic symmetry. Nevertheless, we deliberately accept this, because using a better force field in the crystal brings about the problem of how to transition between the two force fields at the interface. Also, the region of interest is not the crystal phase, but the interlamellar region. 

In Study 1, the unit cell is adjusted to satisfy atmospheric pressure conditions at 400 K within the crystal phase. Specifically, the undeformed unit cell had a = 0.77479 nm, b = 0.44626 nm, and c = 0.251822 nm, with all crystallographic angles being 90 degrees. For Study 2, it was necessary to achieve atmospheric pressure conditions in the crystal at all temperatures considered, which can be achieved with unit cells with pseudo-hexagonal symmetry and lattice parameters a(T) = (0.774053 + 0.0000471 x (T — 400)) nm, 6(T) = (0.445817 -f 0.0000261 x (T - 400)) nm, and c(T) = (0.252748 -I-0.0000014 X (T — 400)) nm, where T is the temperature in units of K. 

The simulation box is illustrated in Fig. 14.1. It consists of the interlamellar phase enclosed between two lamellar crystals oriented with the 201 plane normal to the 2 -direction of the simulation cell. 

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Figure 9. Schematic diagram of the immiscible two-phase displacement simulation setup.

The computational approach couples the two-phase LB model for the liquid water transport and the DNS model for the species and charge transport for the CL.25-27,68 The two-phase simulation using the LB model is designed based on the ex-situ, steady-state flow experiment for porous media, detailed earlier in the section 4.3, in order to obtain the liquid water distributions within the CL microstructure for different saturation levels resulting from the dynamic interactions between the two phases and the underlying pore morphology. The details of the simulation setup are provided in our work.27,61 62 Once steady state is achieved, 3-D liquid water distributions can be obtained within the CL, as shown in Fig. 13. From the liquid water distributions within the CL structure, the information about the catalytic site coverage effect can be extracted directly. 

Fide Database Simulation Setup Modules Help ... 

File Edit Database Simulation Setup Controlled Release Modules (Optional) Help... 

These setup files can also be exported from an existing model specification in ModKit+. In this case ModKit + acts as a mediator between the user, the model repository ROME, and the simulation framework CHEOPS. ModKit+ then provides specifications of the problem, the simulation setup, and correct references to the models which must be imported as files (cf. Subsect. 5.3.3). 

When a model is used for performing multiple simulations, the management of simulations becomes a major issue. At a minimum, the simulations should be set up such that the outputs from different model runs can easily be identihed. The simulation setup should allow a subset of model runs to be repeated without needing to repeat all the model runs. This is often achieved by providing a separate, appropriately named folder for storing inputs, outputs, and conhguration hies for each model run, and aggregating the model runs at the end of the simulation. Such an approach allows the model runs to be performed on a distributed cluster of machines. 

The simulation setup and the underlying methodology is valid for other supply chains as well. 

The MSI Cerius2 3.8 software package was used to study physical sorption of N2 and O2 on LiLSX zeolite as function of pressure of the sorbing species. Calculations are based on the application of a Monte Carlo simulation algorithm in the Grand Canonical Ensemble [58,59]. The interaction-potential parameters used in the forcefield expression of this investigation are published in [60], together with details of the simulation setup. 

SIMULATION SETUP, PHYSICAL FLUID MODELING, FARFIELD AND WELLBORE RUN/TIME BOUNDARY CONDITION DEFINITION ... 

The non-linear proeess model and the linearized proeess model are simulated in Matlab Simulink and stored in file F0605.mdl. The simulation setup will be explained in ehapter 8. Here we are only interested in eomparing the response of the linearized and non-linear models. 

The spray within the Large-Eddy simulation has been modeled as a particle laden jet in an enclosed environment. The basic setup and the boundary conditions for the simulation are derived from experiments [40, 52]. For the simulation of the gas flow structures, the Static Smagorinsky LES turbulence model has been used. The simulation setup is depicted in Fig. 19.15. The flow of the gas has been... 

Fig. 19.15 Simulation setup spray within conically shaped spray chamber...

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