Computation of densities, bulk moduli and glass transition temperatures of vinylic polymers from atomistic simulation

Metatla, Noureddine; Soldera, Armand

doi:10.1080/08927020601059901

Cited by 40 publications

(13 citation statements)

References 34 publications

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“…The molecular simulation procedure to get T g is detailed in previous articles and the main issues are summarized hereafter . The self‐avoiding walk (SAW) algorithm developed by Theodorou and Suter and the scanning method proposed by Meirovitch are applied in Amorphous_Cell © code to generate the polymers in the Materials Studio environment .…”

Section: Simulation Methodsmentioning

confidence: 99%

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Unveiling the impact of regioisomerism defects in the glass transition temperature of PVDF by the mean of the activation energy

Anousheh

Godey

Soldera

2016

J. Polym. Sci. Part A: Polym. Chem.

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Alternating two groups, CH 2 and CF 2 , of very different polarities along the backbone chain of polyvinylidene fluoride (PVDF) leads to very interesting properties, such as ferroelectricity. However, these properties are affected by the presence of regioisomerism defects (monomer inversion) that appear during the synthesis. In this study, the influence of these defects on the glass transition temperature (T g ) is regarded. Using molecular simulation, we investigated their plasticizer effect. To highlight their role in modifying polymer chain relaxation, the activation energy (E a ) related with conformational transitions is computed. We show that a clear linear relationship can be established between E a and T g . E a is then separated into different contributions associated with each type of bond. Mobility of individual segments can thus be accounted separately from the mobility of the whole chain. As a consequence, T g of the alternate copolymer ethylenetetrafluoroethylene (E-TFE), an isomeric polymer of PVDF, can be deduced. T g of this copolymer is still source of discussion in the literature. The resulting value, 297 8C, is found in good agreement with some experimental data, and also with T g extracted from simulated dilatometry. Consequently, local mobility of a polymer chain can be retrieved from the whole mobility, and vice versa.

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Section: Simulation Methodsmentioning

confidence: 99%

“…Positional isomers have a particular ability to share the same force field parameters; the degrees of freedom and nonbonding terms are mainly equivalent. Accordingly, changes in the data obtained from simulation are only attributed to differences in molecular characteristics.…”

Section: Introductionmentioning

confidence: 99%

Unveiling the impact of regioisomerism defects in the glass transition temperature of PVDF by the mean of the activation energy

Anousheh

Godey

Soldera

2016

J. Polym. Sci. Part A: Polym. Chem.

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“…The characteristic state in the glassy phase should correspond to the "quasi-static" equilibrium state when the stress in the cell balances the internal pressure. 19,24 To reach this particular state, the internal energy is rst reported as a function of the specic volume. A minimum in energy is then attained through this hydrostatic compression.…”

Section: Simulation Methodologymentioning

confidence: 99%

Functionalization of molecular glasses: effect on the glass transition temperature

et al. 2013

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Molecular glasses constitute an appealing class of materials combining the advantages associated with small molecules with the potential to form glassy phases. However, the current design of functional molecular glasses is highly dependent on a trial and error approach. By achieving a better understanding of the microscopic behaviors that govern the propensity of a system to generate a glassy state, the glassy behavior of new molecules can be identified before their synthesis. Full-atomistic simulation is genuinely invaluable for achieving this goal. A series of functionalized triazine-based molecular glasses previously synthesized and characterized were thus used as models to carry out simulations. To estimate the link between microscopic calculations and macroscopic properties, mechanical equilibrium and isotropy have first to be achieved. The reproducibility of the simulation results and their linear correlations with experimental data are two essential criteria for corroborating the validity of our method. Mobility of the core and the functional "headgroups" can then be interpreted, rationalizing the effect of molecular structure on the formation of glasses, and on the important differences in T g observed for this series of compounds.Scheme 1 Structures of molecular glasses 1-8.

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“…However, to our knowledge no systematic study on pure polymers susceptible to enter in the composition of commercial hydrogel exists. That's why, we used a systematic way, based on the method developed by Metatla and Soldera [25] to build and equilibrate pure models of five hydrophilic polymers polyacrylamide, HEA, HEMA, GMA, PEG, and one hydrophobic polymer TFEM. We will fix the degree of polymerization to 100 monomers units for the all models.…”

Section: Introductionmentioning

confidence: 99%

Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels

et al. 2016

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Different static properties have been calculated with COMPASS force field for polyacrylamide, poly(2-hydroxyethylacrylate) (HEA), poly(2-hydroxyethylmethacrylate) (HEMA), poly(glycidylmethacrylate) (GMA), polyethylene glycol (PEG), and poly(2,2,2-trifluoroethylmethacrylate) (TFEM). For each polymers, the calculated values were averaged on five equilibrated configurations of amorphous cell composed of one atactic chain containing 100 repeat units. The ranking obtained from the densities calculated at 300 K is TFEM > HEA ≈ xpolycrylamide > HEMA ≈ GMA > PEG. Concerning the glass transition temperature we have obtained polyacrylamide > HEMA ≈ GMA ≈ HEA > PEG, and polyacrylamide > HEMA ≈ HEA > GMA ≈ PEG > TFEM for the bulk modulus. The calculated results, when available, have been compared with experimental data coming from literature.

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Computation of densities, bulk moduli and glass transition temperatures of vinylic polymers from atomistic simulation

Cited by 40 publications

References 34 publications

Unveiling the impact of regioisomerism defects in the glass transition temperature of PVDF by the mean of the activation energy

Unveiling the impact of regioisomerism defects in the glass transition temperature of PVDF by the mean of the activation energy

Functionalization of molecular glasses: effect on the glass transition temperature

Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels

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