Simulation and UV–visible spectra of organic dyes in subcritical and supercritical carbon dioxide

Modeling Solvation in Supercritical CO2

“…They showed as trong correlationb etween the density dependence of solvent-induced shifts on the electronic spectrum of the solutea nd the behavior of effective local densities. [71] As equential molecular dynamics (MD) andq uantum mechanics approach was used by Millot et al to compute the UV/Vis spectrum of organic dyes, [72] and more recently Born-Oppenheimer MD simulations were performed by Canuto's group to study the electronic spectrum of para-nitroaniline. [73,74] The organization of the solvent around the solute and its influence on the solution structural and dynamic properties were investigated by means of MD for small solutes, [75][76][77][78][79][80][81][82][83][84] polymers [85,86] and proteins, [87] and passivated gold nanoparticles.…”