Solvent improvement for separating C4 with ACN

This paper reports the work to find the best additives added to acetonitrile (ACN) for improving the separation of C4 mixtures with the help of computer-aided molecular design (CAMD). CAMD is programmed to provide necessary information for our search of the additives. The two types of additives we seek, liquid solvents and salts, are designed by CAMD. The selected additives are then tested by experiments. It is found that the addition of salt is more efficient than the addition of liquid solvents (including water) for improving the separation ability of ACN. After taking implicit properties into consideration, salts NaSCN and KSCN, are the best candidates to improve ACN. As a strong tool, CAMD greatly reduces experimental working in separating C4 by extractive distillation with ACN. [Copyright &y& Elsevier]