Integrated Simulation System for Soft Materials.

Main functions of J-OCTA

QSPR (Quantitative Structure-Property Relationships)

Various properties of polymers are estimated simply by inputting the molecular structure. Many properties are listed in a short period of time, including density, coefficient of thermal expansion, glass transition temperature, Poisson's ratio, and electric permittivity etc. This is a useful tool when carrying out molecular design of organic polymers.

List of properties that can be estimated

Van der Waals volume Molar volume Density Volumetric thermal expansion coefficient, linear thermal expansion coefficient Heat capacity at constant pressure Variation in heat capacity before and after glass transition point Cohesive energy, solubility parameters, χ parameters Glass transition temperature Surface tension, interfacial tension Refractive index, molar refractive index, relative permittivity Lorentz and Lorenz's molecular polarizability, effective dipole moment

Dielectric dissipation factor Diamagnetic susceptibility Poisson's ratio, bulk modulus, shear modulus, Young's modulus Molecular weight between entanglements Brittle fracture stress, yield stress Characteristic ratio Zero shear viscosity Thermal conductivity, thermal diffusivity Permeability (oxygen, nitrogen, carbon dioxide) Temperature of Half-decomposition Molar Thermal Decomposition Function