Structure and Environment on the Miscibility and Diffusivity in Polythiophene-Methanofullerene Bulk Heterojunctions: Theory and Modeling with the RISM Approach
نویسندگان
چکیده
The diagrammatic summary of the suggested multiscale modeling approach and its steps is presented in Figure S1. All the details of the UFF force fields [1–3] used for P3HT, P3BT, and PCBM molecules can be found in Tables S1 and S2, respectively, while numerical labels of all the interaction sites can be identified from Figure S2. Plots of 1D-RDFs of selected interaction sites are displayed in Figures S3–S21.
منابع مشابه
The Effect of Molecular Structure and Environment on the Miscibility and Diffusivity in Polythiophene-Methanofullerene Bulk Heterojunctions: Theory and Modeling with the RISM Approach
Although better means to model the properties of bulk heterojunction molecular blends are much needed in the field of organic optoelectronics, only a small subset of methods based on molecular dynamicsand Monte Carlo-based approaches have been hitherto employed to guide or replace empirical characterization and testing. Here, we present the first use of the integral equation theory of molecular...
متن کاملModeling Tax Evasion in Value Added Tax, A Game Theory Approach
Taxes make up the bulk of any government revenue and provide a sustainable source of revenue. In recent years, the main focus of the tax reform program, in almost all countries of the world, has been on VAT. But a major problem in the effective implementation of VAT, which is a nascent tax base in countries, is the phenomenon of tax evasion. Therefore, one of the most basic steps in preventing ...
متن کاملThe Coordinated Planning Theory (The interacted theory with official structural elements of Iran’s urban planning environment)
Aims & Backgrounds: Today, the inconsistencies range of last seven decades planning and urban plans which were due to the lack of formulating an indigenous theory base on the Iranchr(chr(chr('39')39chr('39'))39chr(chr('39')39chr('39')))s planning environment characteristics, are visible. Achieving to the interacted urban planning theory with the official structural elements of Iran’s planning e...
متن کاملOptical Properties of Some Oligothiophene Derivatives: DFT Study
Polythiophenes are of considerable interest as synthetic metals. The optical properties of polythiophenes can be easily affected by alkyl chain or other side groups to the thiophene ring. The effect of polymerization degree on the energy gap was studied in the case of polythiophene as a conjugated polymer at B3LYP/6-31+G(3d,3p) level of theory. Up to n = 16 could be confident that this degree o...
متن کاملMulti-objective Modeling Based on Competition Airlines Cooperation by Game Theory and Sustainable Development Approach
In each time period, the demand of passengers for each route are finite and airlines compete for earning more profits. The complex competition among airlines causes problems, such as complicating flight planning and increasing empty seats for some routes. These problems increase air pollution and fuel consumption. To solve these problems, this research studies the cooperation of the airlines wi...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2016