Abstract—The paper describes the modeling and simulation of the heat pumps domain processes. The main objective of the study is the use of the heat pump in propene–propane distillation processes. The modeling and simulation instrument is the Unisim® Design simulator. The paper is structured in three parts: An overview of the compressing gases, the modeling and simulation of the freezing systems...

The gas phase reaction of V4O10 with propane is studied by infrared photodissociation spectroscopy combined with density functional calculations. Mass-selected V4O10 clusters react with propane under thermalized, multiple collision conditions in a buffer gas filled ion trap at 100 K. Two main reaction paths are identified: (i) oxidative dehydrogenation forming V4O8(OH)2 + propene and (ii) direc...

A role for propene as an intermediate in methanol-to-hydrocarbons chemistry over H-ZSM-5 is considered.

The new synthetic form of microporous crystalline silica, denoted as ITQ-12, shows a high potential for the separation of propane and propene from its mixtures.

Kinetic analysis and isotopic tracer studies were used to identify elementary steps and their reversibility in the oxidative dehydrogenation of propane on VOx /ZrO2 catalysts with VOx surface densities between 1.6 and 6 VOx /nm2. Competitive reactions of C3H6 and CH3CH2CH3 showed that CO forms via secondary combustion of propene intermediates. CO2 formed via this reaction and also via the direc...

The effects of alkali oxides on the structure and on the catalytic behavior of MoOx/ZrO2 were examined for the oxidative dehydrogenation (ODH) of propane. X-ray diffraction, Raman and X-ray absorption spectroscopy, and estimates of the MoOx surface density are consistent with the predominant presence of two-dimensional polymolybdate domains in samples with ∼4 Mo/nm2 surface density and (alkali/...

To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to include additional transition states and chemical reactivity of systems relevant to these reactions and optimized the force field parameters against a quantum mechanics (QM)-based training set. To validate the ReaxFF po...

Thermal atomic layer etch (ALE), facilitating the removal of up to one monolayer material per cycle, is growing in importance for thin-film processing. The number available ALE processes much smaller than deposition, its complementary growth process. Quantum chemical simulations are a key approach development new thermal processes, however, methodologies and workflows need be developed. In this...

highly active metallocenes and other single site catalysts have opened up the possibility of polymerizing cycloolefins such as norbornene (n) or of copolymerizing them with ethene (e) or propene (p). the polymers obtained show exciting structures and properties. e-n copolymers are industrially produced materials, with variable and high glass transitions depending on the wide range of their micr...

Propylene (propene) is one of the most important feedstocks in the chemical industry. It is a starting material for the synthesis of a wide variety of commodity chemicals ranging from small molecules (cumene, isopropanol, acrylonitrile, acrylic acid, propylene oxide, and butyraldehyde) to polymers (most notably, polypropylene). In 2013, approximately 85 million tons of propylene were processed ...