Diffusion controlled reaction rate, survival probability, and molecular trajectory characteristics in the bulk, transition and Knudsen regime

Tomadakis, Manolis M.; Rupani, Deepti

doi:10.1016/j.cej.2006.10.005

Cited by 18 publications

(12 citation statements)

References 26 publications

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“…Likewise, the effective half‐life would represent the total period of time after the initial release for the concentration of the solute particles that have not reacted to decrease by half. The following formulas can be used to calculate the effective reaction rate coefficient, k eff , and the effective half‐life, t 1/2 , of the solute particles : Other quantities that can be extracted from a reactive LST simulation include the average survival distance (how far solute particles will travel on average before they react), which can provide information about the required length of the porous medium when a conversion rate is desired 29.…”

Section: Reactive Lagrangian Scalar Tracking Algorithmmentioning

confidence: 99%

Efficient Lagrangian scalar tracking method for reactive local mass transport simulation through porous media

Voronov

VanGordon

Sikavitsas

et al. 2011

Numerical Methods in Fluids

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SUMMARYMass transfer in the presence of chemical reactions for flows through porous media is of interest to many disciplines. The Lattice Boltzmann method (LBM) is particularly attractive in such cases due to the ease with which it handles complicated boundary conditions. However, useful Lagrangian information (such as solute survival distance, effective diffusivity, collision frequency) is challenging to obtain from the LBM. In this paper, we present a straightforward and efficient Lagrangian methodology (Lagrangian scalar tracking, LST) for performing solute transport simulations in the presence of heterogeneous, first-order, irreversible reactions, based on a velocity field obtained from LBM. The hybrid LST/LBM technique tracks passive mass markers that have two contributions to their movement: convective (obtained through interpolation of a previously obtained velocity field) and Brownian. Various Schmidt number solutes and different solute release modes can be modeled with a single solvent flow field using this method. Moreover, the mass markers can have a range of reaction rate coefficients. This allows for the exploration of the whole spectrum of first-order heterogeneous reaction rates with just a single simulation. In order to show the applicability of the LST/LBM scheme, results from a case study are presented in which the consumption of oxygen and/or nutrients within a porous bone tissue engineering scaffold is modeled under flow perfusion culturing conditions. Although the reactive LST methodology described in this paper compliments the LBM, it can also be used with any other flow simulation that can generate the velocity field.

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Section: Reactive Lagrangian Scalar Tracking Algorithmmentioning

confidence: 99%

Efficient Lagrangian scalar tracking method for reactive local mass transport simulation through porous media

Voronov

VanGordon

Sikavitsas

et al. 2011

Numerical Methods in Fluids

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“…[176][177][178][179] In gels with low ϕ, drag is predominantly caused by viscous flow of solvent against the pore walls, so this is typically the only contribution included in models of diffusion. 180 It is clear, however, that adsorption, 181,182 electrostatic forces 181,183 and direct collisions with the pore wall 184,185 may further impede diffusion, particularly if the pore is very narrow, or the solute is charged 186,187 or bulky. [188][189][190] In addition, drag may be amplified if the gel fibres are themselves ionised, 187,191 or present a rough or corrugated surface to the diffusing fluid.…”

Section: Swelling Effectsmentioning

confidence: 99%

Gels with sense: supramolecular materials that respond to heat, light and sound

2016

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. (2016) 'Gels with sense : supramolecular materials that respond to heat, light and sound.', Chemical society reviews., 45 (23). pp. 6546-6596. Further information on publisher's website:https://doi.org/10.1039/C6CS00435KPublisher's copyright statement:Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. Advances in the field of supramolecular chemistry have made it possible, in many situations, to reliably engineer soft materials to address a specific technological problem. Particularly exciting are "smart" gels that undergo reversible physical changes on exposure to remote, non-invasive environmental stimuli. This review explores the development of gels which are transformed by heat, light and ultrasound, as well as other mechanical inputs, applied voltages and magnetic fields. Focusing on small-molecule gelators, but with reference to organic polymers and metal-organic systems, we examine how the structures of gelator assemblies influence the physical and chemical mechanisms leading to thermo-, photo-and mechano-switchable behaviour. In addition, we evaluate how the unique and versatile properties of smart materials may be exploited in a wide range of applications, including catalysis, crystal growth, ion sensing, drug delivery, data storage and biomaterial replacement.

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“…As already shown in the previous papers [10,11,18], diffusion coefficients determined by bulk (or Fick) and Knudsen diffusion can be calculated with Eq. (5):…”

Section: Resultsmentioning

confidence: 98%

Kinetics of chemical vapor infiltration of carbon nanofiber-reinforced carbon/carbon composites

Luo

2008

Materials Science and Engineering: A

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Diffusion controlled reaction rate, survival probability, and molecular trajectory characteristics in the bulk, transition and Knudsen regime

Cited by 18 publications

References 26 publications

Efficient Lagrangian scalar tracking method for reactive local mass transport simulation through porous media

Efficient Lagrangian scalar tracking method for reactive local mass transport simulation through porous media

Gels with sense: supramolecular materials that respond to heat, light and sound

Kinetics of chemical vapor infiltration of carbon nanofiber-reinforced carbon/carbon composites

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