Kinetics of the partial oxidation of methanol over a Fe-Mo catalyst

Effect of particle shape on methanol partial oxidation in a fixed bed using CFD reactor modeling

“…Their simulations found that there was a higher selectivity using the membrane reactor to distribute the oxygen feed, compared to the conventional co‐fed fixed‐bed process. Diakov et al conducted an experimental and modeling study of methanol oxidative dehydrogenation in a membrane reactor, while Deshmukh et al used their kinetic model to evaluate a membrane‐assisted fluidized bed . Gribovskii et al have suggested microchannel reactors for low‐capacity units, but this technology is limited due to laminar flow which limits the convective mass transfer rate …”

“…A dynamic pseudo‐homogeneous 1D plug‐flow model was developed by Braz et al to describe an industrial reactor . They used the kinetics of Deshmukh et al supplemented by their own expression for the kinetics of molybdenum loss. They adjusted the constants in both sets of kinetics to reproduce axial temperature profiles obtained during the first half of the catalyst life, and used the resulting model to predict the temperature profiles during the second half of the catalyst life with good success up to 80% of the catalyst lifetime.…”

“…20 Deshmukh et al studied kinetics of the partial oxidations using differential reactors under a wide range of conditions and including water, CO, dimethyl ether (DME) and DMM as by-products. 21 The authors argued that most experimental kinetics studies were conducted in CSTR or integral reactors where it is hard to distinguish the mass and heat limitations during the rate measurements. Thus, they used differential reactors, packed with commercial iron-molybdate catalyst, where conversion was almost negligible.…”

“…Diakov et al 20 conducted an experimental and modeling study of methanol oxidative dehydrogenation in a membrane reactor, while Deshmukh et al used their kinetic model to evaluate a membrane-assisted fluidized bed. 21 Gribovskii et al have suggested microchannel reactors for low-capacity units, but this technology is limited due to laminar flow which limits the convective mass transfer rate. 23 As mentioned previously, the constraints of process safety which require the operation of this highly exothermic process in multitubular reactors below the explosion limit of the air-methanol mixture lead to low-specific productivity and restrict the production capacity.…”

Monte Carlo Simulation of the Solvent Contribution to the Potential of Mean Force for the Phenol Adsorption on Au(210) Electrodes

“…For example, adsorption is involved in the mechanism of charge transfer reactions at electrode surfaces [1][2][3], capacitance dispersion in the electrode/solution interface [4][5][6][7][8][9][10] and self-assembly processes [11][12][13][14][15][16]. As such, adsorption is a crucial subject for various technologic research fields, ranging from surface modification [17][18][19] to heterogeneous catalysis applied to fuel cells [20][21][22]. In the last decades, ab initio quantum calculations, especially those using density functional theory (DFT) [23][24][25][26][27][28][29][30][31][32][33][34][35][36], and molecular simulation techniques, namely Monte Carlo (MC) [37][38][39][40][41][42][43][44][45] and molecular dynamics (MD) [46]…”