- Organic Electronics
The performance of organic electronic devices such as solar cells is sensitive to the structural properties of organic semiconductors on a wide range of length scales from the atomic level up to the 100-nm scale. Elucidating these structural properties and how they correlate with electronic properties on all relevant length scales is highly challenging. To address this issue, we are developing coarse-grained computational models to study the self-assembly of the nano-scale structure and its impact on functional properties such as energy and charge transport in organic semiconductor materials like conjugated polymers.
- P.C. Tapping, S.N. Clafton, K.N. Schwarz, T.W. Kee, D.M. Huang. "Molecular-level details of morphology-dependent exciton migration in poly(3-hexylthiophene) nanostructures", J. Phys. Chem. C 119, 7047–7059 (2015)
- K.N. Schwarz, T.W. Kee, D.M. Huang. "Coarse-grained simulations of the solution-phase self-assembly of poly(3-hexylthiophene) nanostructures", Nanoscale 5, 2017–2027 (2013)
- B.V. Andersson, D.M. Huang, A.J. Moulé, O. Ingänas. "An optical spacer is no panacea for light collection in organic solar cells", Appl. Phys. Lett. 94, 043302 (2009)
The dynamics of liquids when they are confined by surfaces on the nano scale can deviate significantly from those at the macroscopic level. In particular, due to high surface-to-volume ratios, interface effects can dominate flow phenomena. We are using statistical mechanics and fluid dynamics to understand how molecular-scale surface interactions can be exploited to control nano-scale fluid flows, with a focus on applications to electrokinetic energy conversion processes.
- D.J. Rankin, D.M. Huang, "The effect of hydrodynamic slip on membrane-based salinity-gradient-driven energy harvesting", Langmuir 32, 3420–3432 (2016)
- D.M. Huang, C. Sendner, D. Horinek, R.R. Netz, L. Bocquet. "Water slippage versus contact angle: a quasiuniversal relationship", Phys. Rev. Lett. 101, 226101 (2008)
- D.M. Huang, C. Cottin-Bizonne, C. Ybert, L. Bocquet. "Massive amplification of surface-induced transport at superhydrophobic surfaces", Phys. Rev. Lett. 101, 064503 (2008)
- D.M. Huang, C. Cottin-Bizonne, C. Ybert, L. Bocquet. "Ion-specific anomalous electrokinetic effects in hydrophobic nanochannels", Phys. Rev. Lett. 98, 177801 (2007)
- Porous Functional Materials
Synthetic porous solids such as metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and porous organic cages (POCs) have attracted increasing attention due to their applications in heterogeneous catalysis, gas storage and molecular separation. We are using computational methods to design and screen novel materials for enhanced functional properties, in collaboration with the experimental research groups of Christian Doonan and Chris Sumby at the University of Adelaide.
- J.D. Evans, D.M. Huang, M. Haranczyk, A.W. Thornton, C.J. Sumby, C.J. Doonan, "Computational identification of organic porous molecular crystals", CrystEngComm 18, 4133–4141 (2016)
- J.D. Evans, D.M. Huang, M.R. Hill, C.J. Sumby, D.S. Sholl, A.W. Thornton, C.J. Doonan. "Molecular design of amorphous porous cages for enhanced gas storage", J. Phys. Chem. C 119, 7746–7754 (2015)
- J.D. Evans, D.M. Huang, M.R. Hill, C.J. Sumby, A.W. Thornton, C.J. Doonan. "Feasibility of mixed matrix membrane gas separations employing porous organic cages", J. Phys. Chem. C 118, 1523–1529 (2014)