Dataset Information

Separating Binary Gaseous Mixtures of Ethene + Ethyne Using Cement Hydrate: A Multiscale Computational Study.

ABSTRACT: Cement production is a carbon intensive industry and is responsible for large quantities of greenhouse gases released into the atmosphere. Due to the significant embedded carbon costs of cement, it might be promising to investigate waste cement for alternative uses so as to maximize utility of this material. Recent computational work on the sorption of natural gas constitutions in cement hydrate suggested that it might be worthwhile examining its usefulness in separating mixtures of C₂ hydrocarbons. In light of this and the ongoing challenges of separating ethene and ethyne in industry, this study employed a multiscale approach to assess the feasibility of pressure swing adsorption to separate mixtures of ethene + ethyne. By combining stochastic atomistic simulations with macroscale batch equilibrium modeling, ethene recovery, product gas composition, and the separation power were computed over a range of temperatures (from 273 to 323 K), pressures (100 to 2000 kPa), and adsorbent masses (10 to 40 g per mole of feed gas). The results of this study include a look at the intermolecular interactions in the system and their relationship to the adsorption behavior as described by well-known adsorption isotherm models. This can help point the way to selecting materials that are promising for gas separations.

SUBMITTER: Lasich M

PROVIDER: S-EPMC8340401 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Similar Datasets

Project description:The recent development of a custom cDNA microarray platform for one of thé standard organisms in aquatic toxicology, Daphnia magna, opened up new ways to mechanistic insights of toxicological responses. In this study, gene expression and (sub)organismal responses (Cellular Energy Allocation, growth) were assayed after short-term waterborne metal exposure. Microarray analysis of Ni-exposed daphnids revealed several affected functional gene classes, of which the largest ones were involved in different metabolic processes (mainly protein and chitin related processes), cuticula turnover, transport and signal transduction. Furthermore, genes involved in oxygen transport and heme metabolism (hemoglobin, δ-aminolevilunate synthase) were down-regulated. Applying a Partial Least Squares regression on nickel fingerprints and biochemical (sub)organismal parameters revealed a set of co-varying genes (hemoglobin, RNA terminal phosphate cyclase, a ribosomal protein and an “unknown” gene fragment). An inverse relationship was seen between the mRNA expression levels of different cuticula proteins and available energy reserves. In addition to the nickel exposure, daphnids were exposed to binary mixtures of nickel and cadmium or nickel and lead. Using multivariate analysis techniques, the mixture gene expression fingerprints (Ni2++Cd2+, Ni2++Pb2+) were compared to those of the single metal treatments (Ni2+, Cd2+, Pb2+). It was hypothesized that the molecular fingerprints of the mixtures would be additive combinations of the gene expression profiles of the individual compounds present in the mixture. However, our results clearly showed additionally affected pathways after mixture treatment (e.g. additional affected genes involved in carbohydrate catabolic processes and proteolysis), indicating interactive molecular responses which are not merely the additive sum of the individual metals. These findings, although indicative of the complex nature of mixture toxicity evaluation, underline the potential of a toxicogenomics approach in gaining more mechanistic information on the effects of single compounds and mixtures.

Dataset Information

Separating Binary Gaseous Mixtures of Ethene + Ethyne Using Cement Hydrate: A Multiscale Computational Study.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets