Essays about: "LUMO"

Showing result 1 - 5 of 9 essays containing the word LUMO.

  1. 1. Dendrite suppression during electrodeposition on lithium metal through molecular level design

    University essay from KTH/Kemi

    Author : Lukas Lekberg; [2022]
    Keywords : Dendrite; Density functional theory; Solid lithium battery;

    Abstract : Här undersöks en strategi som behandlar dendrittillväxt på en solid litiumanod i ett litiumbatteri. Med hjälp av täthetfunktionalsteori adsorberades fyra flytande kristaller på litiumytan vilket ledde till en gränsskiktsstabilisering. Denna stabilisering har i en tidigare rapport länkats till dendrittillväxt i en fasfältsmodell. READ MORE

  3. 2. First principles DFT study of polyethylene insulation containing chemical impurities - implementing counterpoise correction

    University essay from KTH/Tillämpad fysik

    Author : Max Pierre; [2022]
    Keywords : Applied physics; HVDC cable; Polymer physics; Polyethylene; Density functional theory; Molecular dynamics; CP2K; GROMAC; Electron traps; Band gaps; Density of states; Tillämpad fysik; HVDC kabel; Polymerfysik; Polyeten; Täthetsfunktionalteori; Molekulärdynamik; CP2K; GROMACS; Elektronfällor; Bandgap; Tillståndstäthet;

    Abstract : Density functional theory (DFT) calculations of polyethylene (PE) HVDC cable insulation have been performed for systems containing four different chemical impurities: acetophenone, cumene, $\alpha$-methyl styrene and $\alpha$-cumyl alcohol. Systems were generated by molecular dynamics (MD) equilibration at four different temperatures relevant for cable insulation applications: 277 K, 293 K, 343 K and 363 K. READ MORE

  4. 3. Charge transfer states at polymer solar cell interfaces : Insights from atomic-scale modeling

    University essay from Karlstads universitet/Institutionen för ingenjörsvetenskap och fysik (from 2013)

    Author : Rickard Svensson; [2022]
    Keywords : organic solar cells; OSC; polymer; interface; charge transfer; non-fullerene acceptor; PYT; PBDB-T; DFT; TD-DFT; conformation; alkyl groups; methylation; HOMO; LUMO; FMO; NTO; UV-Vis; DOS; exciton; exciton binding energy; dipole moment; open-circuit voltage; organiska solceller; OSC; polymer; gränssnitt; laddningsöverföring; icke-fullerenacceptor; PYT; PBDB-T; DFT; TD-DFT; konformation; alkylgrupper; metylering; HOMO; LUMO; FMO; NTO; UV-Vis; DOS; exciton; excitonbindningsenergi; dipolmoment; tomgångsspänning;

    Abstract : Organic solar cells (OSCs) based on non-fullerene acceptors (NFAs) have attracted a great deal of attention in recent years due to their rapidly increasing efficiency and enormous potential. In this work, the optical and electronic properties of systems containing the very promising non-fullerene acceptor PYT have been thoroughly studied with the use of the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). READ MORE

  5. 4. Quantum Chemical Modelling for Predicting Mutagenicity

    University essay from KTH/Tillämpad fysikalisk kemi

    Author : Katarina Petrovic; [2021]
    Keywords : in silico; mutagenicity; Mutagen-X; LUMO; Ames test; in silico; mutagenicitet; Mutagen-X; LUMO; Ames test;

    Abstract : Mutageniciteten för olika ämnen bestäms vanligtvis med hjälp av konventionella in vivo och in vitro metoder. Att övergå till in silico metoder vore både etiskt och miljö- mässigt gynnsamt. Flera olika parametrar kan användas för att förutse mutagenicitet. READ MORE

  6. 5. STM Study of PTCDA on Pb/Si(111) 1×1

    University essay from Fakulteten för teknik- och naturvetenskap

    Author : David Juteräng; [2012]
    Keywords : PTCDA; STM; Silicon; Lead;

    Abstract : The interaction and orbital energy levels of 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) molecules on a Pb/Si(111) 1x1 substrate have been investigated. A Si(111) sample was annealed to form the 7x7 configuration. 1.5 monolayer of Pb was evaporated onto the surface, which was then annealed. READ MORE