کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
743315 1462116 2012 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular modeling of protonic acid doping of emeraldine base polyaniline for chemical sensors
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Molecular modeling of protonic acid doping of emeraldine base polyaniline for chemical sensors
چکیده انگلیسی

We proposed a molecular modeling methodology to study the protonic acid doping of emeraldine base polyaniline which can used in gas detection. The commercial forcefield COMPASS was used for the polymer and protonic acid molecules. The molecular model, which is capable of representing the polyaniline doping with the aqueous hydrochloric acid, was built by Monte Carlo method. The initial entire systems were equilibrated using a new protocol, which aims at creating a final structure with realistic density and low-potential energy characteristics. The doping process is modeled by a combined molecular mechanics and molecular dynamics simulation techniques. The radial distribution functions of doped emeraldine salt and the relationships including pKa/pH and doping percentage/pH, were computed and compared with the experimental data. This method contributes a novel molecular modeling approach to select and evaluate the conducting polymers in chemical sensor applications.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Sensors and Actuators B: Chemical - Volume 174, November 2012, Pages 210–216
نویسندگان
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