Amol Hukkerikar

Estimation of environment-related properties of chemicals for design of sustainable processes: development of group-contribution+ (GC+) property models and uncertainty analysis.

The aim of this work is to develop group-contribution(+) (GC(+)) method (combined group-contribution (GC) method and atom connectivity index (CI) method) based property models to provide reliable estimations of environment-related properties of organic chemicals together with uncertainties of estimated property values. For this purpose, a systematic methodology for property modeling and uncertainty analysis is used. The methodology includes a parameter estimation step to determine parameters of property models and an uncertainty analysis step to establish statistical information about the quality of parameter estimation, such as the parameter covariance, the standard errors in predicted properties, and the confidence intervals. For parameter estimation, large data sets of experimentally measured property values of a wide range of chemicals (hydrocarbons, oxygenated chemicals, nitrogenated chemicals, poly functional chemicals, etc.) taken from the database of the US Environmental Protection Agency (EPA) and from the database of USEtox is used. For property modeling and uncertainty analysis, the Marrero and Gani GC method and atom connectivity index method have been considered. In total, 22 environment-related properties, which include the fathead minnow 96-h LC(50), Daphnia magna 48-h LC(50), oral rat LD(50), aqueous solubility, bioconcentration factor, permissible exposure limit (OSHA-TWA), photochemical oxidation potential, global warming potential, ozone depletion potential, acidification potential, emission to urban air (carcinogenic and noncarcinogenic), emission to continental rural air (carcinogenic and noncarcinogenic), emission to continental fresh water (carcinogenic and noncarcinogenic), emission to continental seawater (carcinogenic and noncarcinogenic), emission to continental natural soil (carcinogenic and noncarcinogenic), and emission to continental agricultural soil (carcinogenic and noncarcinogenic) have been modeled and analyzed. The application of the developed property models for the estimation of environment-related properties and uncertainties of the estimated property values is highlighted through an illustrative example. The developed property models provide reliable estimates of environment-related properties needed to perform process synthesis, design, and analysis of sustainable chemical processes and allow one to evaluate the effect of uncertainties of estimated property values on the calculated performance of processes giving useful insights into quality and reliability of the design of sustainable processes.

Lipid Processing Technology: Building a Multilevel Modeling Network

Abstract The aim of this work is to present the development of a computer aided multilevel modeling network for the systematic design and analysis of processes employing lipid technologies. This is achieved by decomposing the problem into four levels of modeling: i) pure component property modeling and a lipid-database of collected experimental data from industry and generated data from validated predictive property models, as well as modeling tools for fast adoption-analysis of property prediction models; ii) modeling of phase behavior of relevant lipid mixtures using the UNIFACCI model, development of a master parameter table; iii) development of a model library consisting of new and adopted process models of unit operations involved in lipid processing technologies, validation of the developed models using operating data collected from existing process plants, and application of validated models in design and analysis of unit operations; iv) the information and models developed are used as building blocks in the development of methods and tools for computer-aided synthesis and design of process flowsheets (CAFD). The applicability of this methodology is highlighted in each level of modeling through the analysis of a lipid process that has significant relevance in the edible oil and biodiesel industries since it determines the quality of the final oil product, the physical refining process of oils and fats.