Monte carlo simulation scheme for dendrimers satisfying detailed balance

A lattice Monte Carlo scheme for simulating dendrimers that is widely refer enced in the literature is that of Mansfield and Klushin (Macromolecules 19 93, 26, 4262). However, we show that this scheme does not obey a detailed b alance and propose a modification to the original scheme that fixes this pr oblem. To demonstrate the importance of detailed balance to the simulation results, we calculate the radius of gyration and structure factor for ideal dendrimers using our improved model and compare our results to Mansfield a nd Klushin's original scheme and exact analytical calculations. Excellent a greement is found between our model and the exact analytical calculations, while surprisingly large discrepancies are found between Manfield and Klush in's original scheme and the exact calculations. Our study highlights the i mportance of detailed balance generally to Monte Carlo simulations of dendr imers and the need to check previous results for nonideal dendrimers obtain ed from nondetailed balance schemes; we discuss the extension of our model to the nonideal dendrimer case.