Download Computer Simulation of Polymeric Materials: Applications of by Japan Association for Chemical Innovation PDF

By Japan Association for Chemical Innovation

This booklet is the 1st to introduce a mesoscale polymer simulation procedure known as OCTA. With its identify derived from "Open Computational software for complicated fabric technology," OCTA is a special software program product, on hand for gratis, that was once built in a venture funded by way of eastern executive. OCTA encompasses a sequence of simulation courses thinking about mesoscale simulation of the gentle subject COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. while mesoscale polymer simulation is played, one could come across many problems that this publication might help to beat. The booklet not just introduces the theoretical historical past and capabilities of every simulation engine, it additionally presents many examples of the sensible functions of the OCTA process. these examples contain predicting mechanical homes of plastic and rubber, morphology formation of polymer blends and composites, the micelle constitution of surfactants, and optical homes of polymer movies. This quantity is strongly prompt as a helpful source for either educational and business researchers who paintings in polymer simulation.

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Extra info for Computer Simulation of Polymeric Materials: Applications of the OCTA System

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Loose Coupling [11] This method scales the velocity of atoms with a coupling constant. The coupling constant is described as a relaxation time, and as the relaxation time gets shorter, the coupling becomes stronger. Nosé–Hoover [12] This is a modified algorithm of the original Nosé Hamiltonian method. Langevin Dynamics This method is often used in coarse-grained molecular dynamics simulations with the bead–spring model. Normally, the Nosé–Hoover method is suitable to control the temperature of an equilibrated system.

The body of the action is a Python script between \begin and \end. The script first imports the gnuplot module (which is installed with GOURMET). It then calls the plot() function in the module, with arguments data and labels; data specifies the data for the horizontal and vertical axes, while labels specifies the label on each axis. Note that the data for the horizontal axis are created using the range() function because they are not in the UDF file. 4 Unit Conversion GOURMET has a unit conversion facility.

We enter values of start and end in the structure Line, and rerun the action show to redraw the molecule with the new data. Many of the UDF files used by simulation engines in OCTA use this select mechanism so that users need to specify only those parameters necessary for their specific purpose. , Object[2] in our example) in the Name column, and select Add and Array Element in the Edit menu. This will create a new element Object[3]. We can enter all the necessary data into this new element, but we may want to copy the data from another (already existing) element and modify only some of them.

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