By Japan Association for Chemical Innovation
This publication is the 1st to introduce a mesoscale polymer simulation method referred to as OCTA. With its identify derived from "Open Computational device for complex fabric technology," OCTA is a distinct software program product, to be had at no cost, that was once constructed in a venture funded by means of jap govt. OCTA encompasses a sequence of simulation courses all for mesoscale simulation of the gentle topic COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. while mesoscale polymer simulation is played, one might stumble upon many problems that this e-book may help to beat. The e-book not just introduces the theoretical heritage and services 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 motion pictures. This quantity is strongly prompt as a invaluable source for either educational and business researchers who paintings in polymer simulation.
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Additional resources for Computer Simulation of Polymeric Materials: Applications of the OCTA System
1 of the COGNAC manual. It strongly recommended executing OCTA engines including COGNAC with command line interface. Using GourmetTerm or Cygwin is convenient in Windows. Examples of environmental variables for bash on Cygwin are as follows: export export export export PF_FILES=/cygdrive/c/OCTA8/GOURMET PF_ENGINE=/cygdrive/c/OCTA8/ENGINES UDF_DEF_PATH=/cygdrive/c/OCTA8/ENGINES/udf PF_ENGINEARCH=win64 export PATH=$PATH:$PF_ENGINE/bin/$PF_ENGINEARCH These paths of variables depend on the specifications at installation.
The Python script used for the display, which is just a few lines of code, is shown in the Script areas of both Editor and Viewer windows. The Viewer window also has a slider at the bottom, and if we move the slider, the display changes accordingly. There are also four animation buttons (start, stop, forward, and backward) to the left of the slider. We click the start button to start the animation. We can rotate the molecule by dragging the mouse even during the animation. As this example shows, the simulation results can be easily viewed in animation just by writing a short Python script, whose task is to draw a single animation frame using data in a single record.
Nosé–Hoover  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. However, it is often the case that it is more effective to use velocity scaling or the loose-coupling method for non-equilibrated systems such as for relaxation from initial structures. 34 T. 2 Pressure/Stress Control Loose Coupling Similar to temperature control, unit cell size will be scaled to control pressure/stress with a given coupling constant.