Simulated results

We present here a few results calculated for a system of waterlike (BN2D) particles in two dimensions, obtained by the Monte Carlo method. The molecular parameters chosen for this particular illustration are 

The total number density is p = 0.9, and the radius of the first coordination sphere was chosen as Rc = 1.3aw. The parameters a and a in (2.65) were chosen to be about 0.015 after some experimentation with the results obtained from the computations. The reasons for the choice of these parameters will not be of concern to us here for details, see Ben-Naim (1973). 

Note also that the LJ diameter of the particles was chosen to be smaller than the HB distance Rh- This was done to make the HBed network more open than the close-packed component. This choice was also found to be useful for the study of aqueous solutions of inert solutes (see Sec. 3.10). 

The second feature of the curves in Fig. 2.42 is the peak at about R = V Rh 1-8, which indicates a large probability of finding pairs of particles bonded through an intermediary particle, as depicted in Fig. 2.41b. 

In Fig. 2.43, the distribution functions for the coordination number xcn K) are plotted for the three cases listed in (2.6.26). The most prominent feature of these curves is the shift to the left of the most probable coordination number as the HB increases. Because of the particular choice of Rh = 1-0 (Xuj = 0.7, as we increase the strength of the hydrogen bond, more pairs 

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From the analytical results, it is possible to generate a model of the mixture consisting of an number of constituents that are either pure components or petroleum fractions, according to the schematic in Figure 4.1. The real or simulated results of the atmospheric TBP are an obligatory path between the experimental results and the generation of bases for calculation of thermodynamic and thermophysical properties for different cuts. 

Figure 3 comparison between the simulation results and the measured Bscan (segmented data)... 

As in the experiments, the simulation results also show dynamie sealing at late times. The sealing fimetion (kR(x)) at late times has the large /x behaviour. S (y) known as Porod s law [13, 16]. This result is... 

One of the flexibilities of eomputer simulation is that it is possible to define the themiodynamie eonditions eorresponding to one of many statistieal ensembles, eaeh of whieh may be most suitable for the purpose of the study. A knowledge of the underlying statistieal meehanies is essential in the design of eorreet simulation methods, and in the analysis of simulation results. Flere we deseribe two of the most eommoir statistieal ensembles, but examples of the use of other ensembles will appear later in the ehapter. 

This section presents some of the simulation results obtained by simulating systems of sizes 4000, 6912, 10976, 16384 and 32000 atoms on the IBM-SP/2. The simulations were performed on 4, 8 and 16 processors, respectively. Although, the simulated system size and the number of processors can be scaled easily, this section does not show all results. 

Visuahzation and analysis of structure and dynamics simulation results. Free of charge for academic use. Available for different platforms. Imports TINKER results and accepts various file formats. hitp //www.csc.ji/gopenmol/... 

When the structure is submitted its 3D coordinates arc calculated and the structure is shown at the left-hand side in the form of a 2D structure as well as a rotatable 3D structure (see Figure 10.2-11). The simulation can then be started the input structure is coded, the training data are selected, and the network training is launched. After approximately 30 seconds the simulation result is given as shown in Figure 10,2-11. 

With the Monte Carlo method, the sample is taken to be a cubic lattice consisting of 70 x 70 x 70 sites with intersite distance of 0.6 nm. By applying a periodic boundary condition, an effective sample size up to 8000 sites (equivalent to 4.8-p.m long) can be generated in the field direction (37,39). Carrier transport is simulated by a random walk in the test system under the action of a bias field. The simulation results successfully explain many of the experimental findings, notably the field and temperature dependence of hole mobilities (37,39). 

Step 4 deals with physical and chemical properties of compounds and mixtures. Accurate physical and chemical properties ate essential to achieve accurate simulation results. Most simulators have a method of maintaining tables of these properties as well as computet routines for calculations for the properties by different methods. At times these features of simulators make them suitable or not suitable for a particular problem. The various simulators differ ia the number of compounds ia the data base number of methods for estimating unknown properties petroleum fractions characterized electrolyte properties handled biochemical materials present abiUty to handle polymers and other complex materials and the soflds, metals, and alloys handled. 

I am pleased to acknowledge that the simulation results presented in this chapter were obtained from calculations carried out in collaboration with Kechuan Tu, Mike Klein, and Kent Blasie. The calculations and fitting of the neutron scattering spectra benefited from discussions with Mounir Tarek. Financial support was provided by the School of Physical Sciences at the University of California at Irvine and a grant from the donors of The Petroleum Research Fund, administered by the American Chemical Society (ACS-PRF 33247-G7). 

Preliminary simulation results shall be available six weeks after Seller receives all the agreed to information from the Purchaser. The intent is to have results in time for necessary modifications or design changes to be incorporated into the process design without affecting the train startup. 

Kister shows how the McCabe-Thiele Diagram is an excellent tool for analyzing computer simulation results. It can be used to... 

The numerical solution of the energy balance and momentum balance equations can be combined with flow equations to describe heat transfer and chemical reactions in flow situations. The simulation results can be in various forms numerical, graphical, or pictorial. CFD codes are structured around the numerical algorithms and, to provide easy assess to their solving power, CFD commercial packages incorporate user interfaces to input parameters and observe the results. CFD... 

T he total or global solar radiation has a direct part (beam radiation) and a diffuse part (Fig. 11.31). In the simulation, solar radiation input values must be converted to radiation values for each surface of the building. For nonhorizontal surfaces, the diffuse radiation is composed of (a) the contribution from the diffuse sky and (b) reflections from the ground. The diffuse sky radiation is not uniform. It is composed of three parts, referred to as isotropic, circumsolar, and horizontal brightening. Several diffuse sky models are available. Depending on the model used, discrepancies for the boundary conditions may occur with the same basic set of solar radiation data, thus leading to differences in the simulation results. 

Figure 6.17 Simulation results of Mumtaz etal. (1997) plotted as efficiency against the correlating parameter M (Hounslow etal., 2001)...

FIG. 1 The equation of state for hard spheres, obtained from the BGY equation. The dot-dashed and dotted curves give the pressure and compressiblity results, respectively. The points give the computer simulation results. The quantity p = Nd /V. 

As is seen in Fig. 2(b), the results of Eqs. (33) and (34) are in fair agreement with computer simulation results. Carnahan and Starling (CS) [18] have made the observation that the result... 

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