A rigid-ion model for mixing SrTiO3 with PANI

  • Nathan Wood (Speaker)
  • Joshua Tse (Contributor to Paper or Presentation)
  • Cooke, D. (Contributor to Paper or Presentation)
  • Gillie, L. (Contributor to Paper or Presentation)
  • Molinari, M. (Contributor to Paper or Presentation)

Activity: Talk or presentation typesPoster presentation


Whilst 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.
Period7 Sep 2022
Event titleCCP5 Annual General Meeting 2022, 42nd edition
Event typeConference
Conference number42
LocationHuddersfield, United KingdomShow on map
Degree of RecognitionInternational