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Due to offshore reservoirs being developed in ever deeper and colder waters, gas hydrates are increasingly becoming a significant factor when considering the profitability of a reservoir due to flow disruptions, equipment, and safety hazards arising from the hydrate plug formation. Due to low-dosage hydrate inhibitors such as kinetic inhibitors competing with traditional thermodynamic inhibitors such as methanol, accurate information regarding the hydrate equilibrium conditions is required to determine the optimal hydrate control strategy. Existing thermodynamic models can prove inflexible regarding parameter adjustment and the incorporation of new data. Developing a multivariate regression model capable of generalizing hydrate equilibria over a wide range of conditions, with results competing with thermodynamic models is worthwhile. A multilayer perceptron neural network of three hidden layers has undergone supervised training means of a backpropagation to accurately predict uninhibited hydrate equilibrium pressure for a range of gas mixtures with nine input features, excluding hydrogen sulfide and electrolytes, from a dataset of 1209 equilibrium points, 670 of which are multicomponent gases, sampled in a rigorous data sampling campaign from existing experimental studies. Statistical significance of results has been emphasized, with models validated using 10-fold cross-validation and holdout validation, facilitating hyperparameter optimization without overfitting, while stratified holdout ensures testing a wide range of conditions. The developed model has proven to outperform two popular thermodynamic models. Various scoring metrics are used, with an average cross-validated of 0.987 ± (0.003). An of 0.993 and mean absolute percentage error of 5.56% are yielded for holdout validation. Auxiliary models are included to determine the multicomponent prediction capability and dependency on individual data sources. Multicomponent data prediction has proven successful; results prove that the model accurately generalizes hydrate equilibria and is well suited to predicting unseen data. Positive results are largely insensitive to exact model parameters, thus indicating a robust, replicable methodology.
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http://dx.doi.org/10.1021/acsomega.9b02961 | DOI Listing |
Biochemistry
July 2025
Department of Chemistry, Central University of Punjab, Bathinda 151401, India.
The present work describes how water-miscible natural polyamine (NPA) spermidine (SPD) alters the conformational stability and dynamics of horse myoglobin (h-Mb) at pH 7.4. Analysis of thermal- and chemical-induced unfolding profiles of h-Mb at different concentrations of SPD at pH 7.
View Article and Find Full Text PDFEnergy Fuels
March 2025
Laboratorio de Simulación Molecular y Química Computacional, CIQSO - Centro de Investigación en Química Sostenible and Departamento de Ciencias Integradas, Universidad de Huelva, 21006 Huelva, Spain.
In this work, the cryoscopic decrease effect, as a function of the NaCl concentration, on the carbon dioxide (CO) hydrate dissociation line conditions was determined through molecular dynamic simulations. In particular, we have determined the three-phase (solid hydrate-aqueous phase-liquid CO) coexistence temperature at 100, 400, and 1000 bar at several initial NaCl concentrations in the aqueous phase, from 0.0 to 3.
View Article and Find Full Text PDFCryst Growth Des
April 2025
Eindhoven University of Technology, Den Dolech 2, 5600 MB Eindhoven, The Netherlands.
Due to climate change and the energy transition, energy storage applications are being studied and developed. One energy storage application is a heat storage battery, which needs materials that can store and release heat with high energy storage capacity. One such material is a salt hydrate.
View Article and Find Full Text PDFFood Chem
July 2025
Research Unit SQPOV, Avignon University, INRAE, 84000 Avignon, France. Electronic address:
Three anthocyanin-rich extracts from eggplant peel (EPP), pomegranate juice (PGJ), and blood orange juice (BOJ) were prepared and studied for their phenolic composition and coloring properties. BOJ and EPP anthocyanins (ACNs) were more resistant to water addition (reversible color loss) than PGJ ACNs, in agreement with differences in ACN glycosylation patterns and in the extracts' content in potent copigments. All extracts formed Al complexes at pH 5 with concomitant reversion of the hydration equilibria and efficient color regeneration.
View Article and Find Full Text PDFACS Appl Mater Interfaces
March 2025
Institute for Ocean Engineering, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, China.
A key to the application of hydrate-based biogas storage (primary components as CH and CO) lies in elucidating the mechanism of the slow kinetics and seeking solutions to enhance the kinetics. In this study, the low-toxicity 1,3-dioxolane (DIOX) was employed to promote CH/CO hydrate formation at various DIOX concentrations ( = 5.56 mol %, 3.
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