|dc.description.abstract||Incorporating consideration for safety issues while designing solvent processes has become crucial in light of the chemical process incidents involving solvents that have taken place in recent years. The implementation of inherently safer design concepts is considered beneficial to avoid hazards during early stages of design. The application of existing process design and modeling techniques that aid the concepts of ‘substitution’, ‘intensification’ and ‘attenuation’ has been shown in this work. For ‘substitution’, computer aided molecular design (CAMD) technique has been applied to select inherently safer solvents for a solvent operation. For ‘intensification’ and ‘attenuation’, consequence models and regulatory guidance from EPA RMP have been integrated into process simulation. Combining existing techniques provides a design team with a higher level of information to make decisions based on process safety.
CAMD is a methodology used for designing compounds with desired target properties. An important aspect of this methodology concerns the prediction of properties given the structure of the molecule. This work also investigates the applicability of Quantitative Structure Property Relationship (QSPR) and topological indices to CAMD. The evaluation was based on models developed to predict flash point properties of different classes of solvents. Multiple linear regression and neural network analysis were used to develop QSPR models, but there are certain limitations associated with using QSPR in CAMD which have been discussed and need further work.
Practical application of molecular design and process design techniques have been demonstrated in a case study on liquid-liquid extraction of acetic acid-water mixture. Suitable inherently safer solvents were identified using ICAS-ProCAMD, and consequence models were integrated into Aspen Plus simulator using a calculator sheet. Upon integrating flammable and toxic hazard modeling, solvents such as 5-nonanone, 2-nonanone and 5-methyl-2-hexanone provide inherently safer options, while conventionally-used solvent, ethyl acetate, provides higher degree of separation capability. A conclusive decision regarding feasible solvents and operating conditions would depend on design requirements, regulatory guidance, and safety criteria specified for the process.
Inherent safety has always been an important consideration to be implemented during early design steps, and this research presents a methodology to incorporate the principles and obtain inherently safer alternatives.||en