Particle-based modeling of heterogeneous chemical kinetics including mass transfer

Sengar, Aditya; Kuipers, J.A.M.; Santen, Rutger A. van; Padding, JT Johan

doi:10.1103/physreve.96.022115

Cited by 8 publications

(9 citation statements)

References 38 publications

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“…Due to the fast acid–base interaction between QNNH 2 and attached SO 3 H, the loading capacity of QNNH 2 mainly depends on the adsorptive flux (or reactive flux J R ) of QNNH 2 in the shells. According to the ever-reported theoretical research, , the reactive flux and adsorption rate constant are given as Combining eqs and leads to Where m is the mass of component, k B T is energy, p on is the probability that a striking particle sticks, A cat is the total area of catalyst, N cat is the number of catalytic sites, and θ vac is the fractional vacancy of catalytic sites at steady state. In the immobilization of QNNH 2 via fast acid–base reaction, the number of total acid site (SO 3 H) ( N cat ) is obtained by the content of sulfur from elemental analysis.…”

Section: Resultsmentioning

confidence: 99%

“…Theoretically, the mass transport processes in a porous slab and a porous sphere, coupled with convection and reaction kinetics, were thoroughly discussed. − For the first order kinetics, the effectiveness factor (η), introduced to take account of the influence of pore diffusion on reaction rate, is given as a function of Thiele modulus for spherical particle in the case of constant concentration at the surface − where ϕ s is the Thiele modulus for a sphere, k 1 is first-order kinetic constant (s –1 ), R is the sphere radius (cm), and D e is the effective diffusion coefficient (cm 2 s –1 ). Based on eqs and , the more effective diffusion coefficient ( D e ) and shorter sphere radius ( R ) are favorable for achieving better effectiveness factor (η).…”

Section: Introductionmentioning

confidence: 99%

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Hollow Mesoporous Organic Polymeric Nanobowls and Nanospheres: Shell Thickness and Mesopore-Dependent Catalytic Performance in Sulfonation, Immobilization of Organocatalyst, and Enantioselective Organocascade

Xie

Wei

Zhang

et al. 2019

Ind. Eng. Chem. Res.

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Heterogeneous asymmetric multicomponent/multicatalytic organocascade faces the enormous challenges of tedious immobilization of catalysts, mass transfer, and stereoselective control. In this paper, the mesopore-abundant and well-shaped hollow mesoporous organic polymers, nanobowls (HMOPBs) and nanospheres (HMOPSs), are fabricated via emulsion polymerization of styrene on a polystyrene (PS) core and then removal of PS, accompanied by the adsorption of Co2+ ions, transformation of Co2+ into Co(OH)2, and final removal of Co(OH)2. Among them, the nanobowl HMOPBs(a) with hollow interiors, mesoporous shells, and thin shell thickness (16 nm) possesses the largest surface area (185.7 m2 g–1) and displays the highest reaction kinetics in the sulfonation (2.85 mmol H+ g–1) and then immobilization of 9-amino(9-deoxy)epi-quinine (QNNH2, 1.35 mmol g–1). For the 2,4-substituted bulky reactants in an asymmetric double-Michael cascade, the as-fabricated functional nanobowl can provide a suitable microenvironment to meet the requirements of the good to excellent double-Michael organocascades, which originates from its thin shell thickness and mesopore-dependent shell.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Hollow Mesoporous Organic Polymeric Nanobowls and Nanospheres: Shell Thickness and Mesopore-Dependent Catalytic Performance in Sulfonation, Immobilization of Organocatalyst, and Enantioselective Organocascade

Xie

Wei

Zhang

et al. 2019

Ind. Eng. Chem. Res.

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“…To implement heterogeneous chemical reactions, the Langmuir adsorption-reaction model proposed by Sengar [55] is applied. Details of the model can be found in Appendix.…”

Section: Temperature Programed Desorption and Isothermal Surface Reactionsmentioning

confidence: 99%

“…In this work we use the reaction method suggested by Sengar [55]. When a SRD particle bounces on a catalytic surface, the particle will be adsorbed with a certain probability p a .…”

Section: Appendix: Simulating Heterogeneous Reactionsmentioning

confidence: 99%

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Real-time temperature measurement in stochastic rotation dynamics

et al. 2021

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Many physical and chemical processes involve energy change with rates that depend sensitively on local temperature. Important examples include heterogeneously catalyzed reactions and activated desorption. Because of the multiscale nature of such systems, it is desirable to connect the macroscopic world of continuous hydrodynamic and temperature fields to mesoscopic particle-based simulations with discrete particle events. In this work we show how to achieve real-time measurement of the local temperature in stochastic rotation dynamics (SRD), a mesoscale method particularly well suited for problems involving hydrodynamic flows with thermal fluctuations. We employ ensemble averaging to achieve local temperature measurement in dynamically changing environments. After validation by heat diffusion between two isothermal plates, heating of walls by a hot strip, and by temperature programed desorption, we apply the method to a case of a model flow reactor with temperature-sensitive heterogeneously catalyzed reactions on solid spherical catalysts. In this model, adsorption, chemical reactions, and desorption are explicitly tracked on the catalyst surface. This work opens the door for future projects where SRD is used to couple hydrodynamic flows and thermal fluctuations to solids with complex temperature-dependent surface mechanisms.

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Imprint of free space around acid site in hollow mesoporous polymeric solid acid and application in heterogeneous acetal hydrolysis/asymmetric aldol tandem reaction

Wang

Deng

et al. 2020

Applied Catalysis A: General

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Particle-based modeling of heterogeneous chemical kinetics including mass transfer

Cited by 8 publications

References 38 publications

Hollow Mesoporous Organic Polymeric Nanobowls and Nanospheres: Shell Thickness and Mesopore-Dependent Catalytic Performance in Sulfonation, Immobilization of Organocatalyst, and Enantioselective Organocascade

Hollow Mesoporous Organic Polymeric Nanobowls and Nanospheres: Shell Thickness and Mesopore-Dependent Catalytic Performance in Sulfonation, Immobilization of Organocatalyst, and Enantioselective Organocascade

Real-time temperature measurement in stochastic rotation dynamics

Imprint of free space around acid site in hollow mesoporous polymeric solid acid and application in heterogeneous acetal hydrolysis/asymmetric aldol tandem reaction

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