Thermodynamic Study of Binary Systems Containing Carbon Dioxide and Associated Gases Using Molecular Simulation Techniques

2019 ◽  
Author(s):  
Benoit Creton ◽  
Véronique Lachet
Keyword(s):  
Carbon Dioxide ◽  
Molecular Simulation ◽  
Binary Systems ◽  
Thermodynamic Study ◽  
Simulation Techniques

Monte Carlo Molecular Simulation Study of Carbon Dioxide Sequestration into Dry and Wet Calcite Pores Containing Methane

2021 ◽  
Author(s):  
Srikanth Ravipati ◽  
Mirella Simoes Santos ◽  
Ioannis G. Economou ◽  
Amparo Galindo ◽  
George Jackson ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Monte Carlo ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Carbon Dioxide Sequestration

scholarly journals Solubility of Anthraquinone Derivatives in Supercritical Carbon Dioxide: New Correlations

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 460
Author(s):  
Ratna Surya Alwi ◽  
Chandrasekhar Garlapati ◽  
Kazuhiro Tamura
Keyword(s):  
Carbon Dioxide ◽  
Liquid Phase ◽  
Supercritical Carbon Dioxide ◽  
Binary Systems ◽  
Relative Deviation ◽  
Anthraquinone Derivatives ◽  
New Models ◽  
Solubility Isotherms ◽  
Solid Liquid ◽  
Supercritical Carbon

Solubility of several anthraquinone derivatives in supercritical carbon dioxide was readily available in the literature, but correcting ability of the existing models was poor. Therefore, in this work, two new models have been developed for better correlation based on solid–liquid phase equilibria. The new model has five adjustable parameters correlating the solubility isotherms as a function of temperature. The accuracy of the proposed models was evaluated by correlating 25 binary systems. The proposed models observed provide the best overall correlations. The overall deviation between the experimental and the correlated results was less than 11.46% in averaged absolute relative deviation (AARD). Moreover, exiting solubility models were also evaluated for all the compounds for the comparison purpose.

scholarly journals Molecular simulation on carbon dioxide fixation routes towards synthesis of precursors for innovative urethanes

2015 ◽  
Vol 3 (1) ◽  
Author(s):  
Vinicius Carrillo Beber ◽  
Lucas Taveira Caleiro ◽  
Kelen Rossi de Aguiar ◽  
Jan-Ole Joswig ◽  
Ubirajara Pereira Rodrigues Filho ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Simulation ◽  
Carbon Dioxide Fixation

scholarly journals Extraction of Triterpenic Acids and Phytosterols from Apple Pomace with Supercritical Carbon Dioxide: Impact of Process Parameters, Modelling of Kinetics, and Scaling-Up Study

Molecules ◽  
2018 ◽  
Vol 23 (11) ◽  
pp. 2790 ◽  
Author(s):  
Łukasz Woźniak ◽  
Anna Szakiel ◽  
Cezary Pączkowski ◽  
Krystian Marszałek ◽  
Sylwia Skąpska ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Process Parameters ◽  
Binary Systems ◽  
Cell Model ◽  
Intact Cell ◽  
Selective Extraction ◽  
Apple Pomace ◽  
Extraction Curve ◽  
Hydrophobic Compounds ◽  
The Impact

Apple pomace, a byproduct of juice production, is a rich source of bioactive compounds and nutrients. Supercritical fluid extraction was proposed as a method for a fast and selective extraction of hydrophobic compounds with a pharmaceutical potential from this matrix. Chromatographic analysis showed that the pomace contained significant amounts of such substances, the most abundant of them were ursolic acid, oleanolic acid, and β-sitosterol. The solubility was chosen as a primary factor for a selection of the extraction conditions; the best results were acquired for a temperature of 80 °C and a pressure of 30 MPa. The equation proposed by Chrastil was applied for the description of the impact of the process parameters on the solubility of the analytes; the obtained values of coefficients of determination were satisfactory, despite the fact that the equation was developed for binary systems. The extraction curves obtained during the experiments were used for the description of the process kinetics using the Broken plus Intact Cell model. The impact of the temperature, pressure, and flow rate of carbon dioxide on the mass transfer phenomena was investigated. The data obtained allowed the prediction of the extraction curve for the process conducted on the larger scale.

scholarly journals Climate Change and Refrigerants: Thermodynamic Properties of Low-GWP Fluids for Domestic Applications and Binary Systems for Low-Temperature Options

2020 ◽  
Vol 10 (6) ◽  
pp. 2014 ◽  
Author(s):  
Mariano Pierantozzi ◽  
Sebastiano Tomassetti ◽  
Giovanni Di Nicola
Keyword(s):  
Climate Change ◽  
Carbon Dioxide ◽  
Global Warming ◽  
Low Temperature ◽  
Thermodynamic Properties ◽  
Experimental Research ◽  
Binary Systems ◽  
Research Activity ◽  
Greenhouse Gasses ◽  
Low Global Warming Potential

The most commonly used refrigerants are potent greenhouse gasses that can contribute to climate change. Hydro-Fluoro-Olefins are low Global Warming Potential fluids. A summary of our experimental research activity on the thermodynamic properties of two environmentally friendly Hydro-Fluoro-Olefins, namely R1234yf and R1234ze(E), is reported. In particular, the measurements were performed with an isochoric apparatus and the apparatus specifically built to reach temperatures down to about 100 K. The data elaboration confirms the validity of the choice and that R1234yf and R1234ze(E) can be adopted in many domestic applications. Moreover, considering the reduction of the flammability issues of R1234yf and R1234ze(E), the properties of binary systems containing these fluids and carbon dioxide were analyzed. The presented mixtures could be very interesting for low-temperature applications such as cascade cycles.

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