Impregnation of Poly(methyl methacrylate) with Carbamazepine in Supercritical Carbon Dioxide: Molecular Dynamics Simulation

Гурина, Д. Л.; Budkov, Yu. A.; Киселев, М. Г.

doi:10.1021/acs.jpcb.0c05657

Cited by 13 publications

(3 citation statements)

References 71 publications

(94 reference statements)

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“…Examples of scCO 2 -assisted impregnation include the impregnation process for the dyeing of synthetic and natural textiles [28,29], preparation of drug-eluting implants [30][31][32][33][34][35][36][37], softwood processing [38][39][40][41][42][43], the preparation of hybrid silk material [44] or for food packaging applications [45,46]. In the conservation field, supercritical CO 2 technology is still niche, with a few examples of application such as the cleaning of textiles [47][48][49][50][51], deacidification of paper [52][53][54][55][56] and the removal of pesticides from objects in ethnographic collections [57][58][59].…”

Section: Introductionmentioning

confidence: 99%

Proof-of-Concept Study on the Feasibility of Supercritical Carbon Dioxide-Assisted Consolidation Treatment for a Pair of Goalkeeper Gloves on Synthetic Latex-Based Foam Mock-Ups

Tomás Ferreira,

Bartoletti,

França de Sá

et al. 2024

Sustainability

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This work investigates the suitability of supercritical fluid technology for designing a safe, efficient and sustainable consolidation treatment for a pair of heavily degraded goalkeeper gloves. Traditional methods have revealed themselves as unsafe and inefficient, leading to material loss and a minimal enhancement of surface cohesion. To overcome these limitations, the use of supercritical carbon dioxide (scCO2) was explored in a treatment, where scCO2 behaves as a green solvent and consolidant carrier. In-depth and homogeneous application of the consolidant, without the need for direct contact with the foam material, was sought. As a proof of concept, the procedure was tested on samples that mimic the synthetic latex-based foam composition and condition of the object. Poly(vinyl acetate) was selected as a consolidant because its behaviour and solubility in scCO2 are known. Several experimental conditions were explored to assess the impact and feasibility of the scCO2-assisted consolidation procedure. Empirical observations, optical microscopy, scanning electron microscopy and infrared spectroscopy were used to monitor potential modifications in the samples and assess the treatment efficacy. The results highlighted the advantages and pitfalls of scCO2-assisted consolidation, paving the way for fine-tuning the process. It neither damaged the fragile surfaces of the foam samples nor increased material loss, which is an advantage compared to traditional treatments. The performed analysis suggested that homogeneous impregnation of the foams was achieved. This study might be a turning point in the conservation of foam-based museum objects, as the results indicate the suitability of the scCO2-assisted consolidation process as a non-toxic and more efficient alternative, being safer for the object.

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Section: Introductionmentioning

confidence: 99%

Proof-of-Concept Study on the Feasibility of Supercritical Carbon Dioxide-Assisted Consolidation Treatment for a Pair of Goalkeeper Gloves on Synthetic Latex-Based Foam Mock-Ups

Tomás Ferreira,

Bartoletti,

França de Sá

et al. 2024

Sustainability

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“…Although the time and length scales of MD simulations are limited to a few nanoseconds and nanometers and significantly differ from experimental scale, MD is a useful and powerful tool for explaining phenomena observed in the experiment and at the same time for investigating systems at the molecular level. Previously, systems containing PMMA and scCO 2 were studied by MD [ 32 , 33 , 34 , 35 ], and it was shown that computer simulation allows obtaining molecular insight on swelling behavior of the polymer and obtaining tendencies sufficiently agreed with the ones observed in experiment.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics and Nuclear Magnetic Resonance Studies of Supercritical CO2 Sorption in Poly(Methyl Methacrylate)

et al. 2022

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The study of supercritical carbon dioxide sorption processes is an important and urgent task in the field of “green” chemistry and for the selection of conditions for new polymer material formation. However, at the moment, the research of these processes is very limited, and it is necessary to select the methodology for each polymer material separately. In this paper, the principal possibility to study the powder sorption processes using 13C nuclear magnetic resonance spectroscopy, relaxation-relaxation correlation spectroscopy and molecular dynamic modeling methods will be demonstrated based on the example of polymethylmethacrylate and supercritical carbon dioxide. It was found that in the first nanoseconds and seconds during the sorption process, most of the carbon dioxide, about 75%, is sorbed into polymethylmethacrylate, while on the clock scale the remaining 25% is sorbed. The methodology presented in this paper makes it possible to select optimal conditions for technological processes associated with the production of new polymer materials based on supercritical fluids.

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“…The simulations can be conducted under high-temperature and high-pressure conditions . Equilibrium molecular dynamics, − thermodynamic integration, − Gibbs–Duhem integration, − and Gibbs ensemble Monte Carlo (GEMC) − can be used to investigate solubility and/or solubilization behavior by molecular simulations. We select GEMC in our investigation of solubility of hydrocarbons in CO 2 .…”

Section: Introductionmentioning

confidence: 99%

Effect of Branching on Mutual Solubility of Alkane–CO₂ Systems by Molecular Simulations

Kobayashi

Firoozabadi

2022

J. Phys. Chem. B

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Mutual solubilities of hydrocarbon–CO2 systems are important in a broad range of applications. Experimental data and theoretical understanding of phase behavior of large hydrocarbon molecules and CO2 are limited. This is especially true in relation to the molecular structure of hydrocarbons when the carbon number exceeds 12. In this work, the continuous fractional component Gibbs ensemble Monte Carlo simulations are used to investigate mutual solubility of different alkane and CO2 systems and the molecular structure. We investigate the mutual solubility of n-decane, n-hexadecane, n-eicosane, and the corresponding structural isomers in the CO2-rich and hydrocarbon-rich phase. The focus will be solubility of the heavy normal alkanes and their structural isomers in CO2. The simulation results are verified by comparing the experimental data when measurements are available. The simulation of phase behavior of the n-decane–CO2 system agrees with the experiments. We also present simulation results of n-hexadecane–CO2 and n-eicosane–CO2 systems away from the critical region partly due to the finite size effect. We establish that solubility of the hydrocarbons in CO2 is improved by change of the molecular structure in heavier alkanes. The enhanced solubility is limited in decane isomers, but the isomers of hexadecane and eicosane show 2- to 3-time solubility enhancement. The molecular dynamics simulations suggest that the improvement is from a higher coordination number of CO2 for methyl (CH3) rather than for methylene (CH2) groups. This study sets the stage for molecular engineering and synthesis of hydrocarbons that are soluble in CO2 not only by considering functionality but also by changing the molecular structure. The solubility enhancement is the first step in viscosification of CO2 which broadens the use of CO2.

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Impregnation of Poly(methyl methacrylate) with Carbamazepine in Supercritical Carbon Dioxide: Molecular Dynamics Simulation

Cited by 13 publications

References 71 publications

Proof-of-Concept Study on the Feasibility of Supercritical Carbon Dioxide-Assisted Consolidation Treatment for a Pair of Goalkeeper Gloves on Synthetic Latex-Based Foam Mock-Ups

Proof-of-Concept Study on the Feasibility of Supercritical Carbon Dioxide-Assisted Consolidation Treatment for a Pair of Goalkeeper Gloves on Synthetic Latex-Based Foam Mock-Ups

Molecular Dynamics and Nuclear Magnetic Resonance Studies of Supercritical CO2 Sorption in Poly(Methyl Methacrylate)

Effect of Branching on Mutual Solubility of Alkane–CO₂ Systems by Molecular Simulations

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Impregnation of Poly(methyl methacrylate) with Carbamazepine in Supercritical Carbon Dioxide: Molecular Dynamics Simulation

Cited by 13 publications

References 71 publications

Proof-of-Concept Study on the Feasibility of Supercritical Carbon Dioxide-Assisted Consolidation Treatment for a Pair of Goalkeeper Gloves on Synthetic Latex-Based Foam Mock-Ups

Proof-of-Concept Study on the Feasibility of Supercritical Carbon Dioxide-Assisted Consolidation Treatment for a Pair of Goalkeeper Gloves on Synthetic Latex-Based Foam Mock-Ups

Molecular Dynamics and Nuclear Magnetic Resonance Studies of Supercritical CO2 Sorption in Poly(Methyl Methacrylate)

Effect of Branching on Mutual Solubility of Alkane–CO2 Systems by Molecular Simulations

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Effect of Branching on Mutual Solubility of Alkane–CO₂ Systems by Molecular Simulations