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

By Japan Association for Chemical Innovation

This ebook is the 1st to introduce a mesoscale polymer simulation approach known as OCTA. With its identify derived from "Open Computational device for complicated fabric technology," OCTA is a distinct software program product, to be had for gratis, that was once constructed in a venture funded by way of jap executive. OCTA incorporates a sequence of simulation courses occupied with mesoscale simulation of the gentle topic COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. while mesoscale polymer simulation is played, one could come across many problems that this ebook can assist to beat. The booklet not just introduces the theoretical heritage and services of every simulation engine, it additionally presents many examples of the sensible purposes of the OCTA procedure. these examples comprise predicting mechanical homes of plastic and rubber, morphology formation of polymer blends and composites, the micelle constitution of surfactants, and optical houses of polymer motion pictures. This quantity is strongly advised as a useful source for either educational and business researchers who paintings in polymer simulation.

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

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8 of the spheres. -i. Takimoto and T. Aoyagi Fig. 6 A Viewer window of GOURMET showing a diatomic molecule Sect. 3 of GOURMET Python Script Reference Manual. There are also utility functions for displaying molecules in the UDF file created by COGNAC; see Sect. 1 of COGNAC User Manual. We can change the background color of the Viewer window using the Background submenu of the Display menu of the window. In the same menu, Draw Size/Width/Divisions : : : can be used, for example, to change the smoothness of the spheres.

T/ C . 5) A larger number of mode p corresponds to higher vibration. Because p D 0 indicates translational motion, p D 1 represents the slowest and largest motion of molecules itself, corresponding to vibration and deformation of whole molecules. The relaxation of polymer chains can be analyzed by this autocorrelation function of normal coordinates. Vector: This is an autocorrelation function of the vector between an arbitrary pair of atoms. When it is the vector between both end atoms of a chain, the autocorrelation function becomes similar to that of normal coordinates with p D 1.

Extended Hamiltonian Method In this method, unit cell size is changed within an extended Hamiltonian. COGNAC provides Andersen-type isotropic control [14] and Parrinello–Rahman-type anisotropic control [15]. Extended Hamiltonian-type pressure/stress control is suitable for equilibrated systems, while for non-equilibrated systems, the loose-coupling method is more robust. 5 Boundary Conditions COGNAC can use the following boundary conditions: Periodic boundary condition This is the most popular type of boundary condition used in molecular dynamics simulation.

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