We present a novel multi-level computational chemistry simulator based on Monte Carlo, namely "Monta" and "Monta-polymer", for modeling a micro-scale structure of industrially interested materials related to organic electroluminescence (EL) and plasma display panel (PDP), especially for tackling a modeling of heterogeneous structure including electrodes and a contamination problem of surfaces. Optimization of atomistic layered structure of hole/electron transport layer with electrode is crucial to fabricate high efficiency EL cell. Contamination of organic molecules on the solid surface from the gas phase is practically important in production processes. Monta and Monta-polymer enable to model hole/electron transport layer and to simulate contamination phenomena from atomistic-scale at various environmental conditions. The application results will be presented to show the validity of our developed programs for modeling of microscopic structure appeared in the information display field.
|出版ステータス||Published - 2007 12 1|
|イベント||14th International Display Workshops, IDW '07 - Sapporo, Japan|
継続期間: 2007 12 5 → 2007 12 5
|Other||14th International Display Workshops, IDW '07|
|Period||07/12/5 → 07/12/5|
ASJC Scopus subject areas