Sorption and Diffusion of Methane and Carbon Dioxide in Amorphous Poly(alkyl acrylates): A Molecular Simulation Study

Yang, Yafan; Nair, Arun Kumar Narayanan; Sun, Shuyu

doi:10.1021/acs.jpcb.9b11840

Cited by 36 publications

(40 citation statements)

References 95 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The differences in MD-calculated T g and experimental T g is a result of fast cooling rates (1.2 × 10 12 K/min) and limitations in system size. 18 Others have proposed an adjustment to the T g values using the Williams–Landel–Ferry (WLF) equation for linking the experimental and simulation cooling rates. 19 , 65 , 66 where Δ T g = T g,1 – T g,2 and q is the cooling rate from simulations (1) and experiments (2).…”

Section: Resultsmentioning

confidence: 99%

Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants

et al. 2021

View full text Add to dashboard Cite

Most of the artwork and cultural heritage objects are stored in museums under conditions that are difficult to monitor. While advanced technologies aim to control and prevent the degradation of cultural heritage objects in line with preventive conservation measures, there is much to be learned in terms of the physical processes that lead to the degradation of the synthetic polymers that form the basis of acrylic paints largely used in contemporary art. In museums, stored objects are often exposed to temperature and relative humidity fluctuations as well as airborne pollutants such as volatile organic compounds (VOCs). The glass transition of acrylic paints is below room temperature; while low temperatures may cause cracking, at high temperatures the sticky surface of the paint becomes vulnerable to pollutants. Here we develop fully atomistic models to understand the structure of two types of acrylic copolymers and their interactions with VOCs and water. The structure and properties of acrylic copolymers are slighlty modified by incorporation of a monomer with a longer side chain. With favorable solvation free energies, once absorbed, VOCs and water interact with the polymer side chains to form hydrogen bonds. The cagelike structure of the polymers prevents the VOCs and water to diffuse freely below the glass transition temperature. In addition, our model forms the foundation for developing mesoscopic and continuum models that will allow us to access longer time and length scales to further our understanding of the degradation of artwork.

show abstract

Section: Resultsmentioning

confidence: 99%

Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants

et al. 2021

View full text Add to dashboard Cite

show abstract

“…The radial distribution function (RDF) was determined as described previously. 14 The validation of models and a detailed analysis of the interfacial behavior of decane + H 2 O and decane + brine (NaCl) systems in the presence of CH 4 , CO 2 , and their mixture can be found in our previous studies. 38,39 The amounts of surfactant chosen in our simulations (0.008 and 0.016 SDS per Å 2 ) seem to be well below the critical micelle concentration (CMC).…”

Section: Simulation Detailsmentioning

confidence: 99%

“…[1][2][3][4] Carbon capture and storage technology might be beneficial for mitigating these emissions. Various adsorbents (e.g., carbon nanotubes and clays) [5][6][7][8][9][10][11][12][13][14] have been extensively utilized for carbon dioxide capture. In enhanced oil recovery (EOR) operations, the oil recovery could also be combined with the carbon dioxide storage.…”

Section: Introductionmentioning

confidence: 99%

“…Molecular simulations have emerged as important tools for accurately predicting the bulk and interfacial properties. 9,[12][13][14]38,[59][60][61][62] Here, we perform molecular dynamics (MD) simulations to get insights into the interfacial behavior of the decane + brine + surfactant system in the presence of CH 4 and CO 2 at reservoir conditions.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Interfacial behavior of the decane + brine + surfactant system in the presence of carbon dioxide, methane, and their mixture

2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…Additionally, the barrier performances of 2,7-CPI are compared with those of a typical polyimide (Kapton) based on diamine 4,4′-oxydianiline (ODA) and PMDA and our previous reported structural analogue 2,7-CPPI. Molecular simulation is an increasingly vital tool to provide detailed insights into the structural characteristics and gas transport performances of polymers at a microscopic level, which is hard to obtain by experiments [ 22 , 23 ]. In order to elucidate the effect of different diamine structures on the barrier properties of PIs, molecular simulations, WAXD and PALS were utilized to study the chains packing, intermolecular hydrogen bonds, free volume, chains mobility, penetrant trajectories, diffusivities, and sorption behavior of PIs.…”

Section: Introductionmentioning

confidence: 99%

High-Barrier Polyimide Containing Carbazole Moiety: Synthesis, Gas Barrier Properties, and Molecular Simulations

et al. 2020

View full text Add to dashboard Cite

A high-barrier polyimide (2,7-CPI) was synthesized through the polymerization of pyromellitic dianhydride (PMDA) and a novel diamine (2,7-CDA) containing carbazole moiety. The synthesized diamine and polyimide were fully characterized by elemental analyses, FTIR and NMR. The 2,7-CPI displays very attractive barrier performances, with oxygen transmission rate (OTR) and water vapor transmission rate (WVTR) low to 0.14 cm3·m−2·day−1 and 0.05 g·m−2·day−1, respectively. Meanwhile, 2,7-CPI also exhibits exceptional thermal stability with a glass transition temperature (Tg) of 467 °C, 5% weight-loss temperature (Td5%) of 550 °C under N2 and coefficient of thermal expansion (CTE) of 3.4 ppm/K. The barrier performances of 2,7-CPI are compared with those of a structural analogue (2,7-CPPI) and a typical polyimide (Kapton). Their barrier performances with respect to microstructure were investigated by molecular simulations, wide angle X-ray diffraction (WAXD), and positron annihilation lifetime spectroscopy (PALS). The results show that 2,7-CPI possesses better coplanar structure and more number of intermolecular hydrogen bonds among the three PIs, which result in tight chain packing and thereby high crystallinity, low free volume, and decreased chains mobility. That is, the high crystallinity and low free volume of 2,7-CPI reduce the diffusion and solubility of gases. Meanwhile, the poor chains mobility further decreases the gases diffusion. The reduced diffusion and solubility of gases consequently promote the improvement of barrier properties for 2,7-CPI. The polyimide has a wide application prospect in the field of flexible electronic packaging industries.

show abstract

Sorption and Diffusion of Methane and Carbon Dioxide in Amorphous Poly(alkyl acrylates): A Molecular Simulation Study

Cited by 36 publications

References 95 publications

Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants

Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants

Interfacial behavior of the decane + brine + surfactant system in the presence of carbon dioxide, methane, and their mixture

High-Barrier Polyimide Containing Carbazole Moiety: Synthesis, Gas Barrier Properties, and Molecular Simulations

Contact Info

Product

Resources

About