Ion | EPFL Graph Search

An ion (ˈaɪ.ɒn,_-ən) is an atom or molecule with a net electrical charge. The charge of an electron is considered to be negative by convention and this charge is equal and opposite to the charge of a proton, which is considered to be positive by convention. The net charge of an ion is not zero because its total number of electrons is unequal to its total number of protons. A cation is a positively charged ion with fewer electrons than protons while an anion is a negatively charged ion with more electrons than protons. Opposite electric charges are pulled towards one another by electrostatic force, so cations and anions attract each other and readily form ionic compounds. Ions consisting of only a single atom are termed atomic or monatomic ions, while two or more atoms form molecular ions or polyatomic ions. In the case of physical ionization in a fluid (gas or liquid), "ion pairs" are created by spontaneous molecule collisions, where each generated pair consists of a free electron

Atomistic Simulation of Cementitious Systems: An Insight Into Adsorption of Ions and Small Molecules Onto Portlandite and C-S-H Surfaces

Masood Valavi

AbstractCalcium-Silicate-Hydrate (C-S-H) has been studied extensively over the last few decades to gain understanding toward the underlying mechanism of different stages during cement hydration. The variable stoichiometry and nanocrystallinity of C-S-H makes it difficult to characterize experimentally. The second most abundant hydration product of cement is portlandite which has a simpler crystalline structure in comparison to C-S-H and has been used as a training/building system for future simulation of C-S-H bulk and surfaces. In this PhD project we are interested in a better fundamental understanding of the interaction of sulfate and secondary ions (Aluminium, Magnesium,...) with cementitious materials (e.g. portlandite and C-S-H). It has been shown that sulfate considerably affects the morphology of growing portlandite and C-S-H which will affect the physical properties of cement and concrete. A better fundamental understanding of this adsorption or incorporation into bulk structures will improve our understanding of the growth of C-S-H in the presence of such ions. In this project, utilizing molecular dynamics and metadynamics, we will systematically investigate the interaction of ions found in cement pore solutions with portlandite and C-S-H. For this purpose, we will use the Brick model recently developed in our group by Mohamedet al. (1) to create model structures for the C-S-H. We also have started to develop a new force field (ERICA FF1) which constitute different atom types needed for these simulations which are not included in previous cement force fields (Cement FF1 (2) and Cement FF2 (3)â .

EPFL2022

Nanoscale modelling of ionic transport in the porous C-S-H network

Khalil Ferjaoui

To reduce the CO2 footprint of construction materials, concrete producers blend their cement with Supplementary Cementitious Materials (SCMs). SCMs such as fly ash or blast furnace slag are mostly the byproducts of other industries. And while SCMs are chosen to match the properties of the common Ordinary Portland cement (OPC), their addition to the cement recipe may alter the chemistry of the system. These changes may lead to different mechanical and transport properties of the cement-based structure which may, in turn, affect its long-term resistance to harmful external agents. Therefore, understanding the relationship between cementâs microstructure and the degradation mechanisms is key for optimizing the design of new cementitious materialsIn this context, chloride attack is the most common reason for steel rebars to corrode especially when exposed to external chloride (seawater, deicer saltsâŠ). At low w/c ratios (typically 13) pore solution, the C-S-H surface develops a negative surface charge density. Electrostatic interactions between the surface and the ions in the pore solution result in a redistribution of the ionic species in two layers of charge at the interface of the solid i.e. the Electrical double layer (EDL). In nanoscopic pores, the EDL is dominated by atomic phenomena which are thought to interfere with the mobility of ions and chloride in particular. In order to understand and quantify the surface effects and their influence on ionic transport, we firstly propose an atomistic model of the EDL formation based on the use of the Metropolis Monte Carlo algorithm. This model is used to compute the ionic distributions and electrochemical potentials of electrolytes at equilibrium in nanoscopic pores. These quantities constitute the main driving forces of ionic transport at the pore scale. The microstructure parameters including the surface charge density of C-S-H, the ionic strength (and pH) of the pore solution, and the pore size are equally investigated and their effect on chlorideâs behavior quantified. Among the other parameters, the model also provides quantitative information on the effect of calcium ions which are thought to play a major role in the binding of chloride on C-S-H. The next step consists in using the calculated atomic-scale properties of the EDL in order to resolve the transport problem at the pore scale and compute microscopic diffusivities of chloride. This is achieved by using the molecular computations from the Monte Carlo (MC) engine in order to implement a modified version of the classical Poisson-Boltzmann system. The method is compared to the classical Finite element analysis of the Poisson-Nernst-Planck (PNP) equations and the data are discussed in the light of established experimental results in the literature.

EPFL2022

Novel Ionic Liquids For Electrochemical Applications

Pui Shan Genevieve Lau

This thesis is organized into three main sections, and is concerned with the design and synthesis of novel ionic liquids (ILs), and their associated electrochemical applications. In the first section, a general introduction to the field of ionic liquids is presented, followed by the synthesis and characterization details of all novel compounds used in the study. The second section summarizes work done on the development of more stable dye-sensitized solar cells (DSCs). An introduction to the field of photovoltaics and DSCs is first delivered in Chapter 3, which is followed by two chapters of original work on ionic liqiud-based electrolytes for DSC applications. In Chapter 4, it is shown that novel triazolium-based ionic liquids can be used to fabricate dye-sensitized solar cells, giving power conversion efficiencies of up to 6.00 %. The ionic liquid-based electrolytes are found to be compatible with a range of organic and inorganic photosensitizers, although the ruthenium-based dye (coded C106) exhibits the best performance. A device employing one of these newly-developed electrolytes is also shown to be very stable, retaining ca. 90% of its initial performance even after 1000 hours of continuous full sun illumination at 60 âŠC. In Chapter 5, we focus on the development of stable porphyrin-sensitized solar cells, using IL-based electrolytes. Our studies reveal that the long-term stability of porphyrin-based DSCs are highly dependent on additives in the electrolyte. In particular, it is found that the additive, guanidinium thiocyanate, is essential for the preparation of long-lived devices. It is also shown that the beneficial effect of this additive originates from the thiocyanate anion, rather than the guanidinium cation. The third section of this thesis deals with the ionic liquid-catalyzed electroï¿Œchemical reduction of carbon dioxide. Following a general introduction on carbon dioxide mitigation using ionic liquids (Chapter 6), the results of our work in this area are presented in Chapter 7. Our studies reveal that not all ionic liquids are stable at the potentials required for CO2 reduction. However, the imidazolium-based salts generally perform quite well. The catalytic effect of the IL is found to mainly stem from the cation, with the anion playing a somewhat secondary role. Our results also demonstrate that substitutions on the imidazolium ring can have a huge impact on catalysis. Product analysis shows that the best-performing catalyst produces carbon monoxide as the dominant product, with Faradaic efficiencies of between 70 to 80 %.

EPFL2015

Novel Ionic Liquids For Electrochemical Applications

Pui Shan Genevieve Lau

EPFL2015

Nanoscale modelling of ionic transport in the porous C-S-H network

Khalil Ferjaoui

EPFL2022