Nasrabadi AT1, Foroutan M.
J Phys Chem B. 2010 Dec 2;114(47):15429-36. doi: 10.1021/jp106330c. Epub 2010 Nov 9.In this work, we used a molecular dynamics (MD) simulation approach to investigate the interfacial binding of boron nitride nanotubes (BNNTs) with poly[m-phenylenevinylene-co-(2,5-dioctyloxy-p-phenylenevinylene)] (PmPV), polystyrene (PS), and polythiophene (PT). Quantum partial charges of BNNT-polymer composites were determined by density functional theory (DFT) calculations and then included in MD simulations. Read More