CHAPTER 2. Materials by Design: Multiscale Molecular Modelling for the Design of Nanostructured Membranes

Laurini, Erik; Fermeglia, Maurizio; Pricl, Sabrina

doi:10.1039/9781788010436-00028

Cited by 3 publications

(1 citation statement)

References 46 publications

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“…Current production of polymer gas separation membranes, including composite ones, is based on various commercial PIs, such as Kapton [13], Matrimid 5218 [14,15,16], Upilex-R [13], P84 [17,18], and 6FDA-durene [19], as well as ULTEM [20] polyetherimide, and polybenzimidazole (PBI) [14,16]). For this reason, such polymers were extensively studied by using both experimental and theoretical methods [21,22,23,24]. From a theoretical point, it is worth noting that there are plenty of works by Neyertz et al, who had performed extensive molecular dynamics simulations of various fluorinated 6FDA-based polyimides [25,26,27,28,29,30].…”

Section: Introductionmentioning

confidence: 99%

Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment

et al. 2019

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The present work evaluates the transport properties of thermoplastic R-BAPB polyimide based on 1,3-bis(3,3′,4,4′-dicarboxyphenoxy)benzene (dianhydride R) and 4,4′-bis(4-aminophenoxy)biphenyl (diamine BAPB). Both experimental studies and molecular dynamics simulations were applied to estimate the diffusion coefficients and solubilities of various gases, such as helium (He), oxygen (O2), nitrogen (N2), and methane (CH4). The validity of the results obtained was confirmed by studying the correlation of the experimental solubilities and diffusion coefficients of He, O2, and N2 in R-BAPB, with their critical temperatures and the effective sizes of the gas molecules, respectively. The solubilities obtained in the molecular dynamics simulations are in good quantitative agreement with the experimental data. A good qualitative relationship between the simulation results and the experimental data is also observed when comparing the diffusion coefficients of the gases. Analysis of the Robeson plots shows that R-BAPB has high selectivity for He, N2, and CO2 separation from CH4, which makes it a promising polymer for developing gas-separation membranes. From this point of view, the simulation models developed and validated in the present work may be put to effective use for further investigations into the transport properties of R-BAPB polyimide and nanocomposites based on it.

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Section: Introductionmentioning

confidence: 99%

Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment

et al. 2019

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Multimodel approach for accurate determination of industry-driven properties for Polymer Nanocomposite Materials

Laurini

Fermeglia

Pricl

2018

Journal of Computational Science

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Design of non-structural components for marine engines based on nano-engineered thermoplastic polymers

Bertagna

Laurini

Marinò

et al. 2019

ISP

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Metallic alloys play the leading role in marine engine construction. Yet, under the compelling goal of reducing cost and weights, this industrial sector is in constant need of new, high-performance materials for the production of marine engine non-structural components. In this respect, nano-engineered thermoplastic polymers are ideal alternatives, allowing for additional benefits (e.g., simplified maintenance and inspection operations). The use of these materials in marine engine design requires computer multiscale simulations to tailor-fit their molecular structure in order to achieve the expected performances required by specific, advanced functions. Importantly, replacing metal alloys with plastic-based materials also contributes to environmental sustainability, in terms of both component production process and recyclability. The introduction of non-structural plastic components in marine engines constitutes a major innovation in the field; thus, a specific rule framework must be still defined. Under this perspective, starting from the analysis of the rule framework currently used for metallic alloys, in this paper a certification procedure is proposed and applied to a case study: a four-stroke marine engine plastic cylinder head cover for which the mechanical properties of the new material have been predicted and verified trough multiscale simulations carried out on the relevant model.

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CHAPTER 2. Materials by Design: Multiscale Molecular Modelling for the Design of Nanostructured Membranes

Cited by 3 publications

References 46 publications

Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment

Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment

Multimodel approach for accurate determination of industry-driven properties for Polymer Nanocomposite Materials

Design of non-structural components for marine engines based on nano-engineered thermoplastic polymers

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