Sulfate | EPFL Graph Search

The sulfate or sulphate ion is a polyatomic anion with the empirical formula . Salts, acid derivatives, and peroxides of sulfate are widely used in industry. Sulfates occur widely in everyday life. Sulfates are salts of sulfuric acid and many are prepared from that acid. Spelling "Sulfate" is the spelling recommended by IUPAC, but "sulphate" was traditionally used in British English. Structure The sulfate anion consists of a central sulfur atom surrounded by four equivalent oxygen atoms in a tetrahedral arrangement. The symmetry is the same as that of methane. The sulfur atom is in the +6 oxidation state while the four oxygen atoms are each in the −2 state. The sulfate ion carries an overall charge of −2 and it is the conjugate base of the bisulfate (or hydrogensulfate) ion, , which is in turn the conjugate base of , sulfuric acid. Organic sulfate esters, such as dimethyl sulfate, are covalent compounds and esters of sulfuric acid. The tetrahedral molecular geome

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

Simulating Biogenic Secondary Organic Aerosol During Summertime in China

Mengmeng Li, Athanasios Nenes

Biogenic secondary organic aerosol (BSOA) contributes significantly to summertime organic particulate matter. In this study, a simulation of BSOA for summer 2012 over China is performed using the Community Multiscale Air Quality model with an explicit representation of BSOA formation via reactive uptake of isoprene-derived intermediates, species-specific parameters for monoterpene-derived BSOA production, and a multigenerational oxidation scheme. Simulated BSOA tracks the measurements well (normalized mean bias of 1% and r(2) of 0.59). Elevated BSOA occurs in the Sichuan Basin and southeastern China (except the coastal areas) where concentrations are mostly within the range of 5-7.5 mu g/m(3). Nitrate oxidation dominates fresh BSOA originating from monoterpenes. Simulated monoterpene-formed BSOA increases by a factor of 3-11 with multigenerational oxidation. Isoprene-formed BSOA shows high concentrations in southwestern China, formed primarily by two methyltetrols (2-MT) and organosulfates (62%-83%). High concentrations in this region are driven by the abundance of IEPOX and high particle surface area of sulfate-laden aerosols. NOx emissions influence the formation pathways of isoprene-formed BSOA, as a high ratio of two-methylglyceric acid (2-MG)/2-MT is found in the North China Plain and part of the Yangtze River Delta Region. The simulated isoprene-formed BSOA is more strongly correlated with sulfate than with particle water mass concentration or particle acidity, in part because sulfate increases the surface area increasing uptake for heterogeneous reactions. Decreases in isoprene-formed BSOA were simulated with a pH increase of 2, implying that particle acidity mediates the BSOA formation. Plain Language Summary Emissions from plants contribute to particulate matter formation when they interact with emissions due to human activities. With intense anthropogenic emissions in China, how biogenic aerosols are formed as well as how the formation processes are impacted by anthropogenic emissions are not clear yet. This study applied an advanced modeling approach to simulate formation of biogenic aerosols over continental China in summer. We modeled high levels of biogenic aerosols in the Sichuan Basin and southeastern China, not only because of more forests in these areas than elsewhere but also due to particulate matter of anthropogenic origin. Based on the simulation, there is a clear evidence that anthropogenic emissions impact the chemical formation and composition of biogenic aerosols and particle acidity. Therefore, a decrease (increase) in biogenic aerosols and particle acidity would be a cobenefit (side effect) of anthropogenic emission controls.

2018

Simulating Biogenic Secondary Organic Aerosol During Summertime in China

Mengmeng Li, Athanasios Nenes

2018