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 method known as OCTA. With its identify derived from "Open Computational device for complex fabric technology," OCTA is a distinct software program product, to be had for gratis, that used to be built in a venture funded by means of eastern govt. OCTA incorporates a sequence of simulation courses thinking about mesoscale simulation of the delicate topic COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. while mesoscale polymer simulation is played, one may possibly stumble upon many problems that this ebook can assist to beat. The e-book not just introduces the theoretical historical past and capabilities of every simulation engine, it additionally offers many examples of the sensible purposes of the OCTA method. these examples comprise predicting mechanical houses 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 info for Computer Simulation of Polymeric Materials: Applications of the OCTA System

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Meanwhile, the data in the structures Model and Condition are independent of the record selected. ” Note that the names of global and record data are displayed in blue and black, respectively. udf” using a text editor. We will see that the global data are defined using global_def as before, while the record data Output are defined as follows: \begin{def} Output: { step: int ’current MC step’ Position[]: { x:double, y:double, z:double } } \end{def} 3 Overview of OCTA 27 Note that a string “current MC step” can be appended at the end of the definition of the variable step.

COGNAC (COarse-Grained molecular dynamics program by NAgoya Cooperation) is a general-purpose molecular dynamics program that was developed to handle various coarse-grained and atomistic models. In addition to conventional molecular dynamics, COGNAC can also be used to study the higher-order structure and physical properties of polymeric materials. 1 shows examples that COGNAC can handle including microphase-separated structure, polymer–inorganic compounds, and pseudo-chemical reactions. More examples of the applications of COGNAC will be discussed in Part 3.

4 Ensembles COGNAC has numerous methods to control temperature and pressure. Here, the methods and instructions for the usage of each method will be introduced. Readers are recommended to refer to the COGNAC manual and references for further details. 1 Temperature Control Velocity Scaling The velocity of atoms is scaled at a specified interval of steps to maintain the temperature of a system. This is a robust method to keep the temperature constant. However, this method does not reproduce the canonical ensemble.

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