Hydrogen Bond Lifetimes and Clustering of Methanol in Carbon Tetrachloride Solutions

Abstract

NMR experiments and ab initio calculations suggest that methanol forms small cyclic hydrogen bond clusters (4-6 molecules) in the condensed phase. In contrast, molecular dynamics simulations have indicated that methanol will form large branched chains that extend to include hundreds of molecules. In this paper, we performed a series of simulations examining the structure and dynamics of methanol/carbon tetrachloride mixtures. We show that two simulation models are capable of reproducing the trends in the experimental NMR data despite the fact that they indicate that the structure of the liquid is dominated by large branched chains. We hypothesize that the experimental results can be described by variations in the hydrogen bond lifetime with methanol concentration.