A molecular reconstruction feed characterization and CAPE OPEN implementation strategy to develop a tool for modeling HDT reactors for light petroleum cuts

Model‐based systems engineering approaches to chemicals and materials manufacturing

“…98 PSE research at molecular level fall under the guise of "computer-aided molecular design" (CAMD), which optimizes chemical synthesis using molecular properties. Application of NDDMs in CAMD includes: solvent selection, [108][109][110] design of molecules, 88,111,112 property predictions, [113][114][115] and fluid dynamics. 116,117 At the process level, process intensification (PI) is the allencompassing topic that covers every aspect of chemical operations.…”

Moving from postdictive to predictive kinetics in reaction engineering

“…Note that even for freshly prepared catalysts, the active sites are usually occupied by something, they are not completely vacant, and indeed it is commonly observed that different pretreatment or “activation” of a catalyst leads to different measured conversions.If we are performing reactions on complicated feeds such as biomass, petroleum fractions, or waste plastic, we generally do not know the molecular composition of the feed, though we usually have some partial information. However, there are well‐developed “feed reconstruction” methods 73‐76 for constructing a reasonable estimate of the feed composition. Convenient affordable methods exist to solve most simple kinetic models (e.g., <100 chemical species) in common idealized reactors, in packages such as CHEMKIN 77 and CANTERA 78 . Typically the idealized reactors are 0‐d or 1‐d, sometimes 2‐d, but not three‐dimensional (3‐d).…”

“…If we are performing reactions on complicated feeds such as biomass, petroleum fractions, or waste plastic, we generally do not know the molecular composition of the feed, though we usually have some partial information. However, there are well‐developed “feed reconstruction” methods 73‐76 for constructing a reasonable estimate of the feed composition.…”