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

By Japan Association for Chemical Innovation

This booklet is the 1st to introduce a mesoscale polymer simulation method known as OCTA. With its identify derived from "Open Computational device for complicated fabric technology," OCTA is a special software program product, on hand for free of charge, that was once built in a venture funded by way of jap executive. OCTA encompasses a sequence of simulation courses concerned with mesoscale simulation of the delicate subject COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. while mesoscale polymer simulation is played, one may well stumble upon many problems that this publication may help to beat. The publication not just introduces the theoretical heritage and features of every simulation engine, it additionally offers many examples of the sensible purposes of the OCTA process. these examples comprise predicting mechanical houses 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 urged as a important 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

Sample text

Table The potential and force are calculated from a given numerical table with this function. 2 Angle Bending Potential Functions Theta Harmonic Harmonic spring of bending angle Â. This function is widely used from full atomistic potentials to the bead–spring model. Theta Harmonic 2 When the equilibrated angle  0 is set to zero with the theta harmonic potential, the force around the equilibrated angle becomes unstable. Theta harmonic 2 is used to avoid this problem. Cosine Harmonic A harmonic spring of cos is used instead of Â.

When use_record is changed to “range”, the analysis is conducted with the range of records from start_record to end_record. Only averages of molecules in each record are plotted. 22 shows and its components as a function of time for the current example. 23 presents and its components of the four-armed star that was modeled in Step 1’. Compared with a linear polymer, does not change very much when the degree of polymerization doubles. This result indicates that is determined by the degree of polymerization between the ends of a chain and not by the total degree of polymerization of a star polymer.

This boundary condition can be applied only when the system is homogenous in the direction of the boundary plane. It should be noted that COGNAC was developed to study condensed systems, in which some boundary conditions should be applied. Thus, if the boundary condition is set to NONE, a solid wall or other external field should be applied to prevent the molecules from leaving the unit cell. Periodic Chain An infinite chain can be defined by applying periodic boundary conditions to bonding potential in addition to nonbonding interactions as illustrated in Fig.

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