In the present study, we make a computation of magnetic properties of aqueous Al3 + ion. To account for the fluctuating character of the condensed-phase environment, we first carry out a statistical physics Monte Carlo simulation of Al3 + aqueous solutions, followed by subsequent quantum mechanical computations of magnetic response properties of charge-embedded clusters with varying size and complexity. In particular, we address in details the issue of proper representation of the bulk solvent long-range electrostatic influence on these properties, by the averaged solvent electrostatic configuration (ASEC) approach, which is much simpler and computationally less demanding than the more widely used averaged solvent electrostatic potential (ASEP) methodology. In our particular case, we implement the ASEC computational method using the map-reduce technique, which appears to be extraordinarily suitable for the computations in question. We consider both the fundamental aspects concerning the development of computational method and the computational aspects related to the efficiency of the computational process. In particular, we address the application of the map-reduce computational technique to the particular phases of computation within the developed methodology.
Map-Reduce computational technique aqueous Al3 + ion hybrid statistical physics Monte Carlo simulation quantum mechanical approach