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

By Japan Association for Chemical Innovation

This publication is the 1st to introduce a mesoscale polymer simulation method known as OCTA. With its identify derived from "Open Computational instrument for complex fabric technology," OCTA is a distinct software program product, to be had at no cost, that was once built in a venture funded by way of jap executive. OCTA encompasses a sequence of simulation courses occupied with mesoscale simulation of the gentle topic COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. whilst mesoscale polymer simulation is played, one may perhaps come across many problems that this e-book may help to beat. The e-book not just introduces the theoretical historical past and features of every simulation engine, it additionally presents many examples of the sensible functions of the OCTA process. these examples comprise 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 advised as a beneficial source for either educational and business researchers who paintings in polymer simulation.

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Example text

While COGNAC can read the coordinates from another data file, COGNAC also has some simple functions to generate the coordinates: Random This function basically generates the coordinates of atoms by random walk with a specified equilibrated bond length. In the case of random generation, bending and torsional angles can be restricted by specified equilibrated angles. Furthermore, the coordinate of one end of an arbitrary chain can be specified so that a grafted chain with an end fixed on a surface is modeled.

Instead, a new window like that displayed in Fig. 12 will appear by again clicking Set_of_Molecules with the right button of the 4 COGNAC: Coarse-Grained Molecular Dynamics Simulator Fig. 10 Commands of Action SILK Fig. 11 Setup for the number of chains, degree of polymerization, and other inputs 49 50 T. Aoyagi Fig. 12 Output to Set_of_Molecules mouse. Molecular information is output to a UDF file by choosing the menu SILK_OUT_SYSTEM_to_Set_of_Molecules . . and then selecting OK in the new window.

If the default value is selected at molecular_name, the molecular name of index zero of Set_of _Molecules is used for the input. This example has only one type of molecules, so the default value can be used. When item is changed to “both” and OK is selected with keeping use_record “current”, results of the analysis are output to the Python output window as shown in Fig. 21. 58 T. Aoyagi Fig. 18 Visualization of molecular structure The output contains and and their components of the x, y, and z axes of every molecule named “linear_homo”.

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