scholarly journals On the Validity of the Null Current Assumption for Modeling Sorptive Reactive Transport and Electro-Diffusion in Porous Media

Water ◽  
2021 ◽  
Vol 13 (16) ◽  
pp. 2221
Author(s):  
Sara Tabrizinejadas ◽  
Jerome Carrayrou ◽  
Maarten W. Saaltink ◽  
Husam Musa Baalousha ◽  
Marwan Fahs
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Electric Potential ◽  
Reactive Transport ◽  
Diffusion Processes ◽  
Transport Model ◽  
Planck Equation ◽  
Chemical Components ◽  
Individual Species ◽  
Electrochemical Migration

In multispecies electrolyte solutions, each individual species can migrate according to its specific ionic properties. This process is called electrochemical migration or electro-diffusion and is well-described by the Nernst–Planck equation. The common approach for solving the corresponding mathematical system is based on the null current (NC) assumption, which expresses the electric potential in terms of charges and concentrations of chemical components. This assumption has a great advantage as it eliminates the electric potential from the Nernst–Planck equation. However, the NC assumption has limited capacities in describing electro-diffusion processes when the domain is subjected to an external electric field. The validity of the NC assumption could be questionable, even in the absence of an external electric field. This topic has never been investigated in the past. The main goal of this work is to evaluate the validity of the NC assumption and to understand its effect on the model outputs. Thus, we present a new reactive transport model that allows for a reliable representation of the electrochemical migration process. This model is based on the Nernst–Planck and Poisson (NPP) equations which are solved together. We also implement a model based on the NC assumption. Both models have been validated by comparison with CrunchFlow, based on several benchmarks. The results show that in the case of high sorptivity, the NC assumption is no longer valid. Therefore, in the case of sorption processes, the NPP should be used to simulate coulombic interactions.

scholarly journals Trace element mobility during CO2 storage: application of reactive transport modelling

2019 ◽  
Vol 98 ◽  
pp. 04007
Author(s):  
Dirk Kirste ◽  
Julie K. Pearce ◽  
Sue D. Golding ◽  
Grant K.W. Dawson
Keyword(s):  
Water Quality ◽  
Chemical Composition ◽  
Reactive Transport ◽  
Transport Model ◽  
Co2 Storage ◽  
Chemical Components ◽  
Transport Modelling ◽  
Geochemical Model ◽  
Trace Element Mobility ◽  
The Individual

The geologic storage of CO2 carries both physical and chemical risks to the environment. In order to reduce those risks, it is necessary to provide predictive capabilities for impacts so that strategies can be developed to monitor, identify and mitigate potential problems. One area of concern is related to water quality both in the reservoir and in overlying aquifers. In this study we report the critical steps required to develop chemically constrained reactive transport models (RTM) that can be used to address risk assessment associated with water quality. The data required to produce the RTM includes identifying the individual hydrostratigraphic units and defining the mineral and chemical composition to sufficient detail for the modelling. This includes detailed mineralogy, bulk chemical composition, reactive mineral phase chemical composition and the identification of the occurrence and mechanisms of mobilisation of any trace elements of interest. Once the required detail is achieved the next step involves conducting experiments to determine the evolution of water chemistry as reaction proceeds preferably under varying elevated CO2 fugacities with and without impurities. Geochemical modelling of the experiments is then used for characterising the reaction pathways of the different hydrostratigraphic units. The resultant geochemical model inputs can then be used to develop the chemical components of a reactive transport model.

scholarly journals Plasma Parameters around a Chain-Like Structure of Dust Particles in an External Electric Field

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 3846
Author(s):  
Mikhail Salnikov ◽  
Alexander Fedoseev ◽  
Gennadiy Sukhinin
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Electric Potential ◽  
Mean Free Path ◽  
The Self ◽  
Dust Particles ◽  
Charged Dust ◽  
Plasma Parameters ◽  
Self Consistent ◽  
A Chain

The formation of a 1D chain-like structure of dust particles in a low-temperature argon plasma was studied. A new numerical model for calculation of the self-consistent spatial distribution of plasma parameters around a chain of dust particles was presented. The model described the motion of positively charged ions in the electric potential of several negatively charged dust particles, taking into account the action of an external electric field. The main advantage of the model was that the charges of the dust particles and the interparticle distances were determined self-consistently. As a result of numerical simulations, the dependencies of the spatial distributions of the plasma parameters (the densities of electrons and ions and the self-consistent electric potential) near the dust particles chain on the strength of the external electric field, an external force acted on the last particle, and the mean free path of the ions was determined. The obtained results made it possible to describe the process of the formation of chain-like structures of dust particles in discharge plasma.

Time-resolved X-ray reciprocal space mapping of the crystal under external electric field

2018 ◽  
Vol 189 (02) ◽  
pp. 187-194 ◽  
Author(s):  
Nikita V. Marchenkov ◽  
Anton G. Kulikov ◽  
Ivan I. Atknin ◽  
Arsen A. Petrenko ◽  
Alexander E. Blagov ◽  
...  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Space Mapping ◽  
Reciprocal Space ◽  
Reciprocal Space Mapping ◽  
Time Resolved ◽  
X Ray

2D Few Cycle Optical Pulses in Silicene in the Presence of External Electric Field

2017 ◽  
Vol 9 (3) ◽  
pp. 03044-1-03044-3
Author(s):  
M. B. Belonenko ◽  
◽  
N. N. Konobeeva ◽  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Optical Pulses

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

Structure and Reactivity of Selected Pyrimidine and Purine Bases in the External Electric Field

2019 ◽  
Vol 8 (4) ◽  
pp. 263-278
Author(s):  
Józef Mazurkiewicz ◽  
Piotr Tomasik ◽  
Wojciech Ciesielski
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Purine Bases
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