Meaning
Mathematical values derived from the electronic structure of a molecule provide a way to predict its physical and chemical properties. Using quantum chemical descriptors in polymer science allows for the simulation of how a new additive will interact with a resin matrix. These values include the energy levels of molecular orbitals and the distribution of electronic charge across the atoms.
Structural Property
Fundamental characteristics of the chemical bonds determine the stability of a plastic part when exposed to ultraviolet light or heat. A specific quantum chemical descriptors set can identify the weakest point in a polymer chain where degradation is likely to begin. This information is used to design more durable materials for outdoor use.
Interaction Energy
Forces between different molecules are calculated to understand how well a pigment or filler will disperse in a melt. If the quantum chemical descriptors indicate a poor fit between the additive and the resin, the resulting part may have poor mechanical strength or inconsistent color. These models reduce the need for expensive physical trials of every possible material blend.
The calculation of dipole moments and polarizability helps in predicting the leaching potential of additives.
Stability Measure
Predicting the lifetime of a product involves calculating the energy required to break its internal bonds. The use of quantum chemical descriptors helps in selecting stabilizers that can withstand the high temperatures of the injection moulding process.
