Casimer

Run a model of water using the parameters shown in Example 3.1 in the Program CASim. 

In this study the concentration of the water in the grid is adjusted to correspond to the density (specific gravity) of water at various temperatures. These adjusted concentrations are shown in Table 3.1. Run the example 3.2 for the adjusted concentrations of water in Example 3.2 in the program CASim for a temperature of 20°C. 

This example uses the variegated cell pattern aabb shown in Figure 3.6. Use Example 3.3 in the program CASim. Results from this example are compared... 

Water molecules are placed in the lower half of the grid, leaving the upper half empty. A temperature is selected using the Fb and J parameters and the CA is allowed to run for a specified time. The number of water molecules in each row of the upper half of the grid is counted. The grid is defined as a cylinder with the upper and lower boundaries stationary. This prevents water movement past the bottom boundary. A profile of evaporation versus temperature can be obtained by varying the simulated temperature. Use Example 3.5 in the Program CASim. 

This example describes two liquids, X and Y, with parameters that describe their aversion to each other. This is accomplished with Tb(XY) = 0.5 and J(XY) = 0.7. The gravity terms are created to impart a preference for one ingredient to move lower in the grid than the other ingredient. In this example setup, the Y is slightly favored to move lower than the X ingredients. Use Example 5.1 in the program CASim to run this example. 

This software is written in Java programming language. To run this Java application, the J2SE (v 1.4.2 or higher version) Java runtime environment must be installed. There is a free download web site http //iava.sun.eom/i2se/l.4.2/ download.html. The CASim software is designed to run on any computer that supports Java 1.4.2 or later Java runtime environment. (This includes almost all Windows, Macintosh, and linux systems.)... 

Installation is accomplished by simply copying the CASim directory from the accompanying CD onto the hard drive of your personal computer. 

The CASim directory contains three subdirectories CAExample, CAOut-put and CAProgram. In the CAProgram directory, there are three files— CASim.class, CASim.jar, and CASim.BAT. 

Step 2. For MS Windows users, start the CASim software by double clicking CASim.BAT in the CAProgram directory. If you wish, you can bring CASim.BAT to the desktop so that you can start from there. For other platforms, first set CAProgram as the default directory, then you may start the software by entering java CASim at the command line. 

You may have occasion in a report or publication, to refer to the CASim program. The program should be identified as follows ... 

C.-K. Cheng, L. B. Kier, and P. G. Seybold, CASim Version 1.0, Center for the Study of Biological Complexity, Virginia Commonwealth University, Richmond, VA 23284, USA, 2005. 

All the remaining parameters are semiempirical Rq and are cutoff radii adjusted to each atomic pairwise and three-body. Coefficients s (n=8,10, — ) are fitted in benchmark calculations depending on functionals combined, while Se is one or an adjusted value less than 1. For dispersion coefficients, C and time-dependent DFT (TDDFT) and recursion relations are used to determine the values for each atonuc pairwise and three-body. The lowest-order Ca is expressed in the Casimer-Polder formula [51],... 

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