Search results for " Dissociation"

The acid–base flow battery : Sustainable energy storage via reversible water dissociation with bipolar membranes

2020

The increasing share of renewables in electric grids nowadays causes a growing daily and seasonal mismatch between electricity generation and demand. In this regard, novel energy storage systems need to be developed, to allow large-scale storage of the excess electricity during low-demand time, and its distribution during peak demand time. Acid–base flow battery (ABFB) is a novel and environmentally friendly technology based on the reversible water dissociation by bipolar membranes, and it stores electricity in the form of chemical energy in acid and base solutions. The technology has already been demonstrated at the laboratory scale, and the experimental testing of the first 1 kW pilot pla…

A comprehensive multi-scale process model of bipolar membrane electrodialysis (BMED) systems

Bipolar membrane electrodialysis (BMED) uses electrical energy to produce acidic and alkaline solutions by water dissociation. Its great versatility has increasingly gained the interest in chemical/biochemical industry and in environmental protection. Co-ion leakages through the membranes and shunt currents pose major issues leading to significant drops in current efficiency. This work focuses on the development of a novel model based on a multi-scale approach. Four different dimensional scales were fully integrated within a comprehensive simulating tool with distributed parameters. The lowest scale, which is represented by the channel, includes two sub-models. The CFD simulations sub-level…

ELECTRICAL ENERGY STORAGE DEVICES BASED ON pH AND SALINITY GRADIENTS: MODELLING, EXPERIMENTS AND PILOTING

2021

An electrospray ionization Fourier transform ion cyclotron resonance mass spectrometric study of the gas-phase stabilities and fragmentation ofN-alky…

2006

Five N-alkylated ammonium resorcarene derivatives, differing either in the nitrogen atom or in the lower rim alkyl chain, were studied using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry. The main purpose was to clarify the fragmentation and the relative stabilities of the protonated molecules by collision-induced dissociation (CID) experiments. The results indicate that fragmentation of the upper rim alkyl amino substituents at the 2-position occurs readily. Variation in the gas-phase stabilities of these molecules was also observed. In addition, the proposed fragmentation pathways are depicted.

Entrapment of amino acids in gas phase surfactant assemblies: The case of tryptophan confined in positively charged (1R,2S)-dodecyl (2-hydroxy-1-meth…

2017

The ability of positively charged aggregates of the surfactant (1R,2S)‐dodecyl (2‐hydroxy‐1‐methyl‐2‐phenylethyl))dimethylammonium bromide (DMEB) to incorporate D-tryptophan or L-tryptophan in the gas phase has been investigated by electrospray ion mobility mass spectrometry (ESI‐IM‐MS). Strongly impacted by the pH of the electrosprayed solutions, both protonated (T+) and deprotonated (T-) tryptophan are effectively included into the aggregates, whereas, tryptophan in zwitterionic (T0) form is practically absent in singly charged DMEB aggregates but can be found in multiply charged ones. The ability to incorporate tryptophan increases with the aggregation number and charge state of aggr…

Gas phase infrared multiple photon dissociation spectra of positively charged sodium bis(2-ethylhexyl)sulfosuccinate reverse micelle-like aggregates

2011

The capability of infrared multiple photon dissociation (IRMPD) spectroscopy to gain structural information on surfactant-based supramolecular aggregates has been exploited to elucidate intermolecular interactions and local organization of positively charged sodium bis(2-ethylhexyl)sulfosuccinate (AOTNa) aggregates in the gas phase. A detailed analysis of the stretching modes of the AOTNa CO and SO(3)(-) head groups allows one to directly probe their interactions with sodium counterions and to gain insight in their organization within the aggregate. Similarities and differences of the IRMPD spectra as compared to the infrared absorption spectrum of micellized AOTNa in CCl(4) have been analy…

Absolute acidity of clay edge sites from ab-initio simulations

2012

International audience; We provide a microscopic understanding of the solvation structure and reactivity of the edges of neutral clays. In particular we address the tendency to deprotonation of the different reactive groups on the (0 1 0) face of pyrophyllite. Such information cannot be inferred directly from titration experiments, which do not discriminate between different sites and whose interpretation resorts to macroscopic models. The determination of the corresponding pKa then usually relies on bond valence models, sometimes improved by incorporating some structural information from ab-initio simulations. Here we use density functional theory based molecular dynamics simulations, comb…

Simulations on the mechanism of CNT bundle growth upon smooth and nanostructured Ni as well as θ-Al2O3 catalysts

2011

Abstract In the current study, we have performed ab initio DFT calculations on the gradually growing 2D periodic models of capped single-wall carbon nanotubes (SW CNTs) upon their perpendicular junctions with the Ni(111) substrate, in order to understand the peculiarities of the initial stage of their growth on either smooth or nanostructured catalytic particles. Appearance of the adsorbed carbon atoms upon the substrate follows from the dissociation of CVD hydrocarbon molecules, e.g., CH4: (CH4)ads → (CH)ads+3Hads and (CH)ads → Cads+Hads. (Since the effective growth of CNTs upon Ni nanoparticles occur inside the nanopores of amorphous alumina, we have also simulated analogous surface react…

The Relationship Between Dissociative Experiences and Cannabis Use: a Systematic Review

2019

Purpose of Review This systematic review aimed to investigate the relation between cannabis use and dissociation. Recent Findings Four analytical and 14 descriptive cross-sectional studies were included. There is no variation in the rates of cannabis use among individuals with dissociative experiences compared with the general population. In addition, the prevalence of dissociative disorders in subjects using cannabis is not different from those not using cannabis. The majority of the studies employed inadequate sampling procedures and a concurrent or retrospective assessment of the two variables, which might have increased the risk of bias, and only a few of them controlled for potential c…

Increased Acid Dissociation at the Quartz/Water Interface.

2018

As shown by a quite significant amount of literature, acids at the water surface tend to be “less” acid, meaning that their associated form is favored over the conjugated base. What happens at the solid/liquid interface? In the case of the silica/water interface, we show how the acidity of adsorbed molecules can instead increase. Using a free energy perturbation approach in combination with electronic structure-based molecular dynamics simulations, we show how the acidity of pyruvic acid at the quartz/water interface is increased by almost two units. Such increased acidity is the result of the specific microsolvation at the interface and, in particular, of the stabilization of the deprotona…