By Japan Association for Chemical Innovation
This e-book is the 1st to introduce a mesoscale polymer simulation approach known as OCTA. With its identify derived from "Open Computational device for complex fabric technology," OCTA is a different software program product, to be had for free of charge, that was once built in a undertaking funded by means of jap govt. OCTA features a sequence of simulation courses concerned about mesoscale simulation of the gentle subject COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. whilst mesoscale polymer simulation is played, one could come across many problems that this booklet might help 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 functions 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 movies. This quantity is strongly advised as a worthwhile 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
This enhanced function can export part of the input parameters. For further details, see the “Readme” file in the gifts folder. Step 4: Import trajectory data and dump file from LAMMPS to a COGNAC UDF file. The COGNAC UDF file must have the same Set_of _Molelules data as that in the UDF file used for exporting LAMMPS data. 40 T. 9 Output Information The results of simulation are output as UDF and other types of files: UDF File An output UDF file contains a carbon copy of input data and the trajectory of various output data such as coordinates, energy, pressure, density, and other physical properties.
Is selected. The number of chains is set in numMol and the number of beads in a chain (degree of polymerization) is set in atom_num. In this example, the polymer consisted of 50 chains with a degree of polymerization of 100. Arbitrary molecular and atom names can be set in name and atom_name, respectively. However, the types of atoms, bonds, and interaction sites, which are set in atom_type, bond_type, and interactionSite_Type, respectively, should be chosen from the list in Molecular_Attributes.
When normalize_flag is set on, density is normalized by the density at homogeneous distribution. r 1=2rI r C 1=2r/ is the number of atom A that exist between the positions r 1/24r and r C 1/24r. V is the volume of the unit cell between r 1/24r and r C 1/24r, and r is the length of the unit cell divided by the number of bin (num_of _bin). ANALYSIS_R2_Rg2 This command calculates the square of the end-to-end distance R2 and radius of gyration Rg2 of specified molecules. When current is selected in use_record, all R2 and Rg2 values of specified molecules are output to a 4 COGNAC: Coarse-Grained Molecular Dynamics Simulator 41 Python log window.
Computer Simulation of Polymeric Materials: Applications of the OCTA System by Japan Association for Chemical Innovation