Neutral and Charged 1-Butyl-3-methylimidazolium Triflate Clusters: Equilibrium Concentration in the Vapor Phase and Thermal Properties of Nanometric Droplets

Ground state energy, structure, and harmonic vibrational modes of 1-butyl-3-methylimidazolium triflate ([bmim][Tf]) clusters have been computed using an all-atom empirical potential model. Neutral and charged species have been considered up to a size (30 [bmim][Tf] pairs) well into the nanometric range. Free energy computations and thermodynamic modeling have been used to predict the equilibrium composition of the vapor phase as a function of temperature and density. The results point to a nonnegligible concentration of very small charged species at pressures (P ~ 0.01 Pa) and temperatures (T 600 K) at the boundary of the stability range of [bmim][Tf]. Thermal properties of nanometric neutral droplets have been investigated in the 0 T 700 K range. A near-continuous transition between a liquidlike phase at high T and a solidlike phase at low T takes place at T ~ 190 K in close correspondence with the bulk glass point Tg ~ 200 K. Solidification is accompanied by a transition in the dielectric properties of the droplet, giving rise to a small permanent dipole embedded into the solid cluster. The simulation results highlight the molecular precursors of several macroscopic properties and phenomena and point to the close competition of Coulomb and dispersion forces as their common origin.

Noise resilience and entanglement evolution in two nonequivalent classes of quantum algorithms

The speedup provided by quantum algorithms with respect to their classical counterparts is at the origin of scientific interest in quantum computation. However, the fundamental reasons for such a speedup are not yet completely understood and deserve further attention. In this context, the classical simulation of quantum algorithms is a useful tool that can help us in gaining insight. Starting from the study of general conditions for classical simulation, we highlight several important differences between two nonequivalent classes of quantum algorithms. We investigate their performance under realistic conditions by quantitatively studying their resilience with respect to static noise. This latter refers to errors affecting the initial preparation of the register used to run an algorithm. We also compare the evolution of the entanglement involved in the different computational processes.