2009-12-Jarvist Frost - TYC Student day

I presented this at the end of the second year of my PhD at the 'TYC Student day'. I won the prize for best presentation. I can't remember what the award was - I think a bottle of bubbly and a subscription to Nature Materials? But I was incredibly proud at the time.

I was absolutely in awe of Volker Heine, and his talk on the early development of DFT methods.

(Update 2017-08-19. I came across the accompanying video on a backup of a USB stick! So I uploaded it to YouTube: https://youtu.be/v9Y-aCDPqp4 )

Transcript

1. Modelling Organic Photovoltaics - A Whistlestop Tour Jarvist Frost – EXSS Group, Physics Department, ICL – TYC Student Day - 2009-12-14
2. UK per capita emissions: ~ 10 tonnes of CO2 per year ~5'000'000 L of gas Cube 17m to an edge 6'402 L of dry ice → Enough to fill two large telephone boxes unicornkiosks.com
3. 10'000kg CO2 ~ 10MWh pa → 10MWh 36GJ pa → 1142W ~ 10 Cyclists → (460W for 1 hour, Boardman 1996) Bassett et al 1999 Electric Peddle / Tate Britain (2009)
4. Sunshine: 384.6 yottawatts 384'600'000'000'000'000'000'000'000 W Sunshine, DNA Films (2007)
5. Illuminating Earth: 174 petawatts 174'000'000'000'000'000 W Apollo 8 - NASA
6. Insolation Population Density
7. Vanguard 1 (1958 – NASA) [Still in orbit!] ~5cm square silicon cells Vast Power of the Sun Is Tapped By Battery Using Sand Ingredient; NEW BATTERY TAPS SUN'S VAST POWER Special to The New York Times. April 26, 1954, Monday MURRAY HILL, N. J., April 25 -- A solar battery, the first of its kind, which converts useful amounts of the sun's radiation directly and efficiently into electricity, has been constructed here by the Bell Telephone Laboratories. Photons in Electrons out
8. Electron Acceptor Generally fullerene (C60/C70) based Electron Donor Usually strongly absorbing Often polymeric
10. Jonathan W. Kiel, Soft Matter, 2010, DOI: 10.1039/b920979d Defocused TEM cross-section micrographs a) 1:1 by weight PCBM:P3HT Blend b) pure polystyrene
12. Reptation Monte Carlo Method ~4 P3HT units per grid square
14. JM Frost et al., Nano Lett., 6 (8), 1674 -1681, 2006. DOI: 10.1021/nl0608386
15. Separation (Angstrom) E (eV) C60 Girifalco Potential • Smeared Approximation • Atomic carbon LJ as Graphite • Neutral (no Coulombic) • Used as basis for more complicated carbon nanotube FFs • Coarse Grained • Isotropic L.A. Girifalco. Journal Of Physical Chemistry, 96(2):858 ­ 861, 1992.
16. 200K
17. Crystal Axes (Colour) of Morphologies [for FET Simulation by Joe] Wetting Layer, then island growth Crystal axes seem seeded by monolayer
19. Schlegel Diagram
20. SMILES (Simplified molecular input line entry specification) (C1%61%98C2%99C3C4C5C61C7C8C9%61C%10C%11C%122C%13C%143C%15C%16C%174C %18%96C%195C%20C%217C%22C%23C%248C%25C%26%10C%27C%28%11C%29C%30%13C%31C %32%15C%33C%34%16C%35C%36%97%18C%37C%38%20C%39%22C%40C%41C%42%23C %43%25C%44C%45%27C%46C%47%29C%48%31C%49C%50%33C%51C%52%35C%53%37C %54%40C%55C%56%51C%57%49C%58%46C%59%44C%60%41%55) [C1 Isomer] (c1(h)c(h)c(h)c(h)c(h)c1C%X%Y(C(h)(h)C(h)(h)C(h)(h)C(O)OC(h)(h)(h))) [PBM Tail] (c1(h)c(h)c(h)c(h)c(h)c1C%98%99(C(h) (h)C(h)(h)C(h)(h)C(O)OC(h)(h)(h)))(hC %96%97(h)) (C1%61%98C2%99C3C4C5%96C6%971 C7C8C9%61C%10C%11C%122C%13C %143C%15C%16C%174C%18C%195C %20C%217C%22C%23C%248C%25C %26%10C%27C%28%11C%29C %30%13C%31C%32%15C%33C %34%16C%35C%36%18C%37C %38%20C%39%22C%40C%41C %42%23C%43%25C%44C%45%27C %46C%47%29C%48%31C%49C %50%33C%51C%52%35C%53%37C %54%40C%55C%56%51C%57%49C %58%46C%59%44C%60%41%55) (smi23d) (UFF, AM1, DFT) HOMO: Highest Occupied KS Energy Level (well defined) HOMO+1: First virt KS orbital (badly defined, but free) E(Anion)-E(Neutral): Further SCF calculation of charged molecule without nuclear coordinated relaxation HOMO+TD-DFT(1s t Singlet): TD-DFT 'spectroscopic' calculation L U M O {
24. 99 EUR (2009)
25. Acknowledgements Jenny Nelson Donal D.C. Bradley James Kirkpatrick Joe Kwiatkowski Denis Andrienko Victor Ruehle Programs Used: Gaussian 03, Gromacs EPSRC and BP Solar for Funding. Sumitomo for materials. MPIP-Mainz for hosting me in Germany. Computer time on the Imperial College London HPC cluster & the EPSRC NSCSS.