Impregnation of Polymethyl Methacrylate with Carbamazepine in Supercritical Carbon Dioxide

Oparin, R. D.; Belov, Konstantin V.; Khodov, Ilya A.; Dyshin, A. A.; Киселев, М. Г.

doi:10.1134/s1990793121070101

Cited by 10 publications

(5 citation statements)

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“…Adsorption is one of the most common methods to capture CO 2 because of its high adsorption capacity, low cost, low energy requirements and ease of operation [ 14 ]. According to the literature report, the adsorbents can be divided into three types [ 15 ]: low-temperature (<200 degrees Celsius (°C)) adsorbents such as metal-organic frameworks [ 16 ] (MOFs), porous organic polymers [ 17 ], porous carbons [ 18 ], zeolites [ 19 ] and organic-inorganic hybrids [ 20 ]; intermediate (200–400 °C) absorbents such as metal oxides [ 21 ] and hydrotalcite [ 22 ], and high-temperature (>600 °C) adsorbents such as lithium zirconate [ 23 ]. Porous carbon-based materials have attracted much attention in CO 2 capture owing to wide availability, physiochemical stability and variable design to tune their porosity [ 24 , 25 , 26 , 27 , 28 ], such as those derived by natural resources including lignin [ 29 , 30 ], starch [ 31 ], cellulose [ 32 , 33 ], chitosan [ 34 , 35 ], cyclodextrin [ 36 , 37 ].…”

Section: Introductionmentioning

confidence: 99%

Porous Structure of β-Cyclodextrin for CO2 Capture: Structural Remodeling by Thermal Activation

et al. 2022

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With a purpose of extending the application of β-cyclodextrin (β-CD) for gas adsorption, this paper aims to reveal the pore formation mechanism of a promising adsorbent for CO2 capture which was derived from the structural remodeling of β-CD by thermal activation. The pore structure and performance of the adsorbent were characterized by means of SEM, BET and CO2 adsorption. Then, the thermochemical characteristics during pore formation were systematically investigated by means of TG-DSC, in situ TG-FTIR/FTIR, in situ TG-MS/MS, EDS, XPS and DFT. The results show that the derived adsorbent exhibits an excellent porous structure for CO2 capture accompanied by an adsorption capacity of 4.2 mmol/g at 0 °C and 100 kPa. The porous structure is obtained by the structural remodeling such as dehydration polymerization with the prior locations such as hydroxyl bonded to C6 and ring-opening polymerization with the main locations (C4, C1, C5), accompanied by the release of those small molecules such as H2O, CO2 and C3H4. A large amount of new fine pores is formed at the third and fourth stage of the four-stage activation process. Particularly, more micropores are created at the fourth stage. This revealed that pore formation mechanism is beneficial to structural design of further thermal-treated graft/functionalization polymer derived from β-CD, potentially applicable for gas adsorption such as CO2 capture.

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Section: Introductionmentioning

confidence: 99%

Porous Structure of β-Cyclodextrin for CO2 Capture: Structural Remodeling by Thermal Activation

et al. 2022

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“…Schematically, a part of the installation (autoclave) is shown in Figure S1 . A detailed description of the autoclave, separator, and impregnation technique was previously presented by us [ 88 ].…”

Section: Methodsmentioning

confidence: 99%

Exploring the Conformational Equilibrium of Mefenamic Acid Released from Silica Aerogels via NMR Analysis

Khodov

Sobornova

Mulloyarova

et al. 2023

IJMS

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This study examines the influence of mefenamic acid on the physical and chemical properties of silica aerogels, as well as its effect on the sorption characteristics of the composite material. Solid state magic angle spinning nuclear magnetic resonance (MAS NMR) and high-pressure 13C NMR kinetic studies were conducted to identify the presence of mefenamic acid and measure the kinetic rates of CO2 sorption. Additionally, a high-pressure T1–T2 relaxation-relaxation correlation spectroscopy (RRCOSY) study was conducted to estimate the relative amount of mefenamic acid in the aerogel’s pores, and a high-pressure nuclear Overhauser effect spectoscopy (NOESY) study was conducted to investigate the conformational preference of mefenamic acid released from the aerogel. The results indicate that mefenamic acid is affected by the chemical environment of the aerogel, altering the ratio of mefenamic acid conformers from 75% to 25% in its absence to 22% to 78% in the presence of aerogel.

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“…Supercritical carbon dioxide (scCO 2 ) has demonstrated significant efficacy in various fields including extraction of essential oil, − seed oil, − nanoparticle formation, − impregnation, − control of polymorphic forms, − polymer synthesis, etc.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Drug-like Compounds Solubility in Supercritical Carbon Dioxide: A Comparative Study between Classical Density Functional Theory and Machine Learning Approaches

Makarov,

Kalikin,

Budkov

2024

Ind. Eng. Chem. Res.

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Supercritical carbon dioxide (scCO 2 ) plays an essential role in various technological procedures, making the solubility of drugs in scCO 2 a crucial aspect of the drug formulation process. This study focuses on utilizing theoretical approaches to predict the solubility of drug-like compounds in scCO2 in order to select the optimum parameters for subsequent experimental procedures. Several machine learning models were developed and compared with a previously established theoretical approach based on classical density functional theory (cDFT). The CatBoost model, utilizing alvaDesc descriptors, demonstrated reasonably accurate predictions for the solubility of 187 drugs (AARD = 1.8%). Meanwhile, the CatBoost model, incorporating CDK descriptors and melting points of drugs as input parameters, exhibited satisfactory accuracy (AARD = 14.3%) in extrapolating predictions for new compounds. Comparing the results between the machine learning approach and the cDFT-based one revealed, on average, a higher accuracy and faster prediction speed for the former. However, cDFT demonstrated a more physical behavior of solubility isotherms compared with the machine learning models. This was particularly evident when the ML models struggled to accurately extrapolate solubility values beyond the experimental range of parameters in the supercritical state. Model CatBoost/CDK is freely accessible at http://chem-predictor.isc-ras.ru/ individual/scco/.

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Impregnation of Polymethyl Methacrylate with Carbamazepine in Supercritical Carbon Dioxide

Cited by 10 publications

References 50 publications

Porous Structure of β-Cyclodextrin for CO2 Capture: Structural Remodeling by Thermal Activation

Porous Structure of β-Cyclodextrin for CO2 Capture: Structural Remodeling by Thermal Activation

Exploring the Conformational Equilibrium of Mefenamic Acid Released from Silica Aerogels via NMR Analysis

Prediction of Drug-like Compounds Solubility in Supercritical Carbon Dioxide: A Comparative Study between Classical Density Functional Theory and Machine Learning Approaches

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