Bulk Properties in the Materials Science Suite

Properties of bulk materials can be calculated with the following tools:

• Thermophysical properties—coefficient of thermal expansion and glass transition temperature (Thermophysical Properties Panel, Uncertainty Quantification Panel)

• Elastic constants—Tension and shear anisotropy, Lamé lambda and mu, Young's modulus, shear modulus, Lamé bulk modulus, and Poisson ratio (Elastic Constants Panel)

• Stress-strain—the stress on a system as a function of the strain (Stress Strain Panel)

• Viscosity—the shear viscosity from multiple equilibrium MD calculations (Viscosity Panel)

• Diffusion coefficient—the diffusion coefficient for molecules or atoms in a mixture (Diffusion Coefficient Panel)

• Order parameter—order parameter analysis on an MD simulation (Perform Order Parameter Analysis Panel, Polymer Chain Analysis Panel)

• Persistence length, radius of gyration—the persistence length and radius of gyration of selected polymer molecules in a set of structures (Polymer Chain Analysis Panel)

• Penetrant loading—addition of a penetrant (water) to vacancies in a bulk system (Penetrant Loading Panel)

• Free volume—determine the location and sizes of voids (free volume) in a set of structures (Free Volume Analysis Panel)

• QSAR predictions—use descriptors for periodic systems to predict bulk properties (Periodic Descriptors Panel, AutoQSAR Panel)

• Structure factor—structure factors for a specified set of atoms from an MD symulation (Structure Factor Calculation Panel)

• Powder diffraction pattern—powder X-ray diffraction pattern for a periodic system (Powder Diffraction Pattern Panel)