O professor e pesquisador Andrew Paluch, do Departamento de Engenharia Química da Miami University apresentará às 14h do dia 22 de Junho de 2015, uma palestra no auditório da Escola de Engenharia da UFF (sala 330, bloco D, da Escola de Engenharia, Campus da Praia Vermelha, São Domingos, Niterói).

Tema e resumo abaixo.

Molecular Simulation as a Design Tool for Solvent Selection

by Andrew Paluch

Abstract

Solvent selection is critical for a wide range of industrial processes. With regards to the production of pharmaceuticals, the drug synthesis is carried out in solution. Once synthesized, the drug must be separated and purified. Alternatively, for natural compounds, it may be necessary to selectively extract the desired compound from its natural environment. Subsequently, the drug needs to be formulated for delivery. If a tablet is to be made to be administered orally, solvents will be necessary for the crystallization process. In a typical manufacturing process, solvents account for 80 to 90% of the utilized material [1]. As a consequence of the large and complex chemistries of drug molecules, finding suitable solvents for each stage of the manufacturing process is challenging.
This talk will focus on my group’s efforts to use molecular simulation and electronic structure methods to develop predictive thermodynamic models useful for efficiently screening a wide range of solvents. The proposed methods combine molecular simulation, solution theories, and classical thermodynamic modeling. For the final proposed method, molecular simulations and electronic structure methods are performed to compute the infinite dilution activity coefficient of a solid solute in a small set of solvents. The results are then used to parameterize the MOSCED limiting activity coefficient model, which in turn is parameterized for 133 solvents. Simulation parameterized MOSCED may then be used to efficiently predict the solubility of the solute in a range of solvents and at a range of temperatures.

[1]Constable, D. J. C.; Jimenez-Gonzalez, C.; Hendersen, R.K. ; Org. Process Res. Dev.,2007,11,133—137