DescriptionWhilst the physical and chemical properties arising from the interactions between organic molecules and small-to-moderately sized inorganic systems can be investigated with relative ease using ab initio simulation methods such as density-functional theory, problems with cost, time and resources begin to arise when modelling large (> 103 atoms) and macroscale systems. The use of classical methods such as those based on potential models can be used to model large systems using far less computational power whilst also allowing for a significant reduction in cost and time, often without sacrificing much of accuracy that DFT provides. We present the use of an empirical rigid-ion potential model to define the interaction between SrTiO3 and polyaniline (PANI). The derivation of this potential set hopes to see applicability for modelling large scale inorganic-organic systems for thermoelectric applications. This will allow for estimation of physical properties of the composite, such as the thermal conductivity, a vital parameter in the performance of thermoelectric composite materials.
|7 Sep 2022
|CCP5 Annual General Meeting 2022, 42nd edition
|Huddersfield, United Kingdom
|Degree of Recognition