Hybrid Simulation Package

Whilst the simulation of spur kinetics can be entirely modelled using the IRT algorithm, it nonetheless lacks the ability to model spatially dependent interactions such as the spin exchange interaction. In the modelling of spur kinetics, spin dynamics is often neglected due to the complexity introduced, and this is found to be acceptable in cases where spin-relaxation is very fast (such as chemical systems involving the hydroxyl radical). However, where the spin-relaxation time is comparable to other 

The general recipe for the Hybrid algorithm proceeds as follows if the separation of the neutral radical pair lies outside the boundary of interest (identified as B in Fig. 4.4), then generate a first passage time (r) back to the second outer boundary (Vc) by sampling from the probability distribution function 

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Others define 3 and 4 as discrete event simulation as follows a discrete event simulation is one in which the state of a model changes at only a discrete, but possibly random, set of simulated time points. Mixed or hybrid systems with both discrete and continuous change do exist. Actually simulation packages tiy to include both. 

Fig. 5.9 Yield of H2O2, P and R2 obtained using the Hybrid and Slice simulation packages and compared with random flights simulation using a spin relaxation time of 100 ps on the hydroxyl radical. 12 M scavenger concentration was used in aU cases. Number of realisations used 5 x 10. Full simulation parameters are detailed in Tables 5.3 and 5.4. Here MC refers to random flights simulation...

Due to the combination of conventional injection mold materials and the integration with RT core and cavity mold inserts produced as with DMLS technology, the thermal behavior (the cooling time) of the hybrid injection molds mostly can not be optimized using standard available flow simulation packages. 

The mathematical description considered in Section 2.3 and Appendix A was used as a modeling basis for the specially developed completely rate-based simulator DESIGNER (155). This tool consists of several blocks, including model libraries for physical properties, mass and heat transfer, reaction kinetics, and equilibrium, as well as a specific hybrid solver and thermodynamic package. 

The mathematical description considered in Section 10.3.3 was used as a modeling basis for the specially developed completely rate-based simulator [80]. This tool consists of several blocks including model libraries for physical properties, mass and heat transfer, reaction kinetics and equilibrium as well as specific hybrid solver and thermodynamic package. It also contains different hydrodynamic models (e.g., completely mixed liquid - completely mixed vapor, completely mixed liquid - vapor plug flow, mixed pool model, eddy diffusion model [80]) and a model library of hydrodynamic correlations for the mass-transfer coefficients, interfacial area, pressure drop, holdup, weeping and entrainment that cover a number of different column internals and flow conditions. 

The software packages ANSYS 12.0 up to 14.5 were used for the simulation of the air flow at different gas distributors and wheel geometries. Primarily, hybrid grids... 

Three host-guest systems were buUt and their structural and physical features were simulated. The model hybrid materials consist of PMMA/nc-SiC, PC/nc-SiC, and PVK/nc-SiC composites. For each system, the starting structure was generated using Hyper-Chem program package. The imit cell of each structure consists of one SiC cluster surrounded by one polymer chain of... 

Historically, the basis of gas permeation module design was first proposed by Weller and Steiner in 1950. Nowadays, modem computation techniques provide numerical solutions to the problems thanks to dedicated routines. Orthogonal collocation methods or perturbation methods " are reported to be particularly attractive when a minimum resolution time and computational efforts are required. Several of these routines have been implemented in commercial process simulation software, where advantage can be taken of thermodynamics or unit operation design packages in order to simulate hybrid or multi-stage operations with gas separation membranes. Nevertheless, much effort has been devoted to... 

As previously mentioned, all simulations were done using the Slice package and wherever possible repeated with the Hybrid program as a way of verilying the results. Unless otherwise mentioned, the spin parameters used in the simulation are those detailed in Table 5.3 and the kinetic parameters are those detailed in Table 5.4 (diffusion controlled conditions) or Table 5.5 (partially diflusion controlled conditions). The initial nuclear spin configuration was selected randomly at the start of every... 

Hy3S, or Hybrid Stochastic Simulation for Supercomputers, is an open sourced software package written for the development, dissemination, and productive use of hybrid stochastic simulation methods. The goal of the software is to allow users to utihze the hybrid stochastic simulation algorithms described in the previous section and to simulate large, realistic stochastic systems. 

The software package is freely available at hysss.sourceforge.net and at statthermo.sourceforge.net and includes multiple different hybrid stochastic simulation methods implemented in FORTRAN 95 and a simple Matlab (Mathworks) driven graphics user interface. It uses the NetCDF (Unidata) interface to store both model and solution data in an optimized, platform-independent, array-based, binary format. 

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