Prediction of diffusion coefficients of chlorophenols in water by computer simulation

Martins, Luís F. G.; Parreira, M. Cristina B.; Ramalho, J. P. Prates; Morgado, Pedro; Filipe, Eduardo J. M.

doi:10.1016/j.fluid.2015.03.026

Cited by 20 publications

(9 citation statements)

References 58 publications

(56 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Under the action of a varying temperature field, all of the reactions taking place within the boundary layer should have renewed rate constants k and diffusion coefficients D as (Supporting Information) where the kinematic viscosity (μ) of the solution is estimated according to the empirical equation …”

Section: Results and Discussionmentioning

confidence: 99%

Characterization of the Interfacial Joule Heating Effect in the Electrochemical Advanced Oxidation Process

Pei

Shen

Zhang

et al. 2019

Environ. Sci. Technol.

View full text Add to dashboard Cite

The electrochemical advanced oxidation process (EAOP) has gained popularity in the field of water purification. During the EAOP, it is in the boundary layer of the anode–solution interface that organic pollutants are oxidized by hydroxyl radicals (•OH) produced from water oxidation. Applying current to an anode dissipates heat to the surroundings according to Joule’s law, leading to an interfacial temperature that is much higher than that of the bulk solution, which is known as the “interfacial Joule heating” (IJH) effect. The modeling and experimental results show that the IJH effect had an inevitable consequence for the activity of •OH, rate constants, and mass transport within the boundary layer. The interfacial temperature could be increased from 25 to 70.2 °C, a value mostly doubling that of the bulk solution (33.6 °C) at the end of a 120 min electrolysis (10 mA cm–2). Correspondingly, the •OH concentration available for oxidation of organic pollutants was much lower than that calculated at a constant temperature of 25 °C probably due to H2O2 formation via •OH dimerization. The enhanced •OH diffusion resulting from strengthened molecular thermodynamic movement and decreased kinematic viscosity of the solution also drove •OH to move far from the anode surface and thus extended the maximum thickness of the boundary layer. The oxidation rate was positively correlated to the interfacial temperature, the activation energy, and the number of activated molecules, indicated by a 1.57–2.28-fold increase depending on the target organic compounds. The finding of the IJH effect prompts a re-examination of the literature based on a realistic rather than a constant temperature (e.g., 20–30 °C), the case reflected in a number of prior studies that does not exist virtually, and reconsideration of behaviors that can be attributed to the change in temperature during EAOP.

show abstract

Section: Results and Discussionmentioning

confidence: 99%

Characterization of the Interfacial Joule Heating Effect in the Electrochemical Advanced Oxidation Process

Pei

Shen

Zhang

et al. 2019

Environ. Sci. Technol.

View full text Add to dashboard Cite

show abstract

“…In the past decade, several studies have shown that force field based molecular dynamics (MD) simulations can provide molecular level insight into the inclusion complex formation, and predict experimentally measured binding constants reasonably well [33] , [34] , [35] , [36] , [37] , [38] . MD simulations are also widely used to calculate transport properties in aqueous solutions [39] , [40] , [41] , [42] , [43] , [44] , [45] , [46] , [47] . To the best of our knowledge, there are only two studies reporting diffusion coefficients of CDs calculated using MD simulations to date.…”

Section: Introductionmentioning

confidence: 99%

Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

Erdős

Frangou

Vlugt

et al. 2021

Fluid Phase Equilibria

View full text Add to dashboard Cite

Cyclodextrins (CDs) are widely used in drug delivery, catalysis, food and separation processes. In this work, a comprehensive simulation study on the diffusion of the native α -, β - and γ -CDs in aqueous solutions is carried out using Molecular Dynamics simulations. The effect of the system size on the computed self-diffusivity is investigated and it is found that the required correction can be as much as 75% of the final value. The effect of the water force field is examined and it is shown that the q4md-CD/TIP4P/2005 force field combination predicts the experimentally measured self-diffusion coefficients of CDs very accurately. The self-diffusion coefficients of the three native CDs were also computed in aqueous-NaCl solutions using the Joung and Cheatham (JC) and the Madrid-2019 force fields. It is found that Na ions have higher affinity towards the CDs when the JC force field is used and for this reason the predicted diffusivity of CDs is lower compared to simulations using the Madrid-2019 force field. As a model system for drug delivery and waste-water treatment applications, the diffusion of the β -CD:Ibuprofen inclusion complex in water is studied. In agreement with experiments for similar components, it is shown that the inclusion complex and the free β -CD have almost equal self-diffusion coefficients. Our analysis revealed that this is most likely caused by the almost full inclusion of the ibuprofen in the cavity of the β -CD. Our findings show that Molecular Dynamics simulation can be used to provide reasonable diffusivity predictions, and to obtain molecular-level understanding useful for industrial applications of CDs.

show abstract

“…This value corresponds to that found in the literature for persistent pollutants like Chlorophenols. For example, Martins et al [21] find a value of 1. 10 -9 m 2 s -1 for the self-diffusion coefficient of 2chlorophenol in water at 298K in a bulk reactor.…”

Section: Kinetic Modeling and Comparison With Experimental Resultsmentioning

confidence: 99%

Kinetic study of photocatalytic degradation of Ifos famide in a microchannel and simulation

Corbel¹,

Donat²,

Schneider³

2019

SDRP-JNMS

View full text Add to dashboard Cite

Among the possible solutions for the intensification of photocatalytic reactions, the use of microreactors is emerging. Such an approach was applied to the photodegradation of Ifosfamide in a flow microreactor with an immobilized catalyst composed of ZnO sensitized with CuInZnxS2+x quantum dots. The conversion yield at a low flow rate was investigated. A computational flow simulation allows to determine an apparent constant rate and the diffusion coefficient towards the photocatalyst surface. Photocatalytic degradation of Ifosfamide can be fitted by the Langmuir-Hinshelwood model. The Sherwood number and the average value of Damköhler show that the photocatalytic reaction under our experimental conditions is limited by the mass transfer.

show abstract

Prediction of diffusion coefficients of chlorophenols in water by computer simulation

Cited by 20 publications

References 58 publications

Characterization of the Interfacial Joule Heating Effect in the Electrochemical Advanced Oxidation Process

Characterization of the Interfacial Joule Heating Effect in the Electrochemical Advanced Oxidation Process

Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

Kinetic study of photocatalytic degradation of Ifos famide in a microchannel and simulation

Contact Info

Product

Resources

About