Mesoscale modeling of sulfonated polyimides copolymer membranes: Effect of sequence distributions

Hu, Chenchen; Lu, Teng; Guo, Hongxia

doi:10.1016/j.memsci.2018.07.008

Cited by 18 publications

(11 citation statements)

References 100 publications

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“…Among the constituents of the total force in eq , the conservative force F ⃗ ij C mainly governs the intermolecular interaction of the CG particles; thus, the precise repulsion parameter a ij (eq ) is crucial to the accurate description of the polymer/solvent interaction. To derive the repulsion parameter, we adopted the Groot and Warren’s theory and ab initio molecular dynamics (AIMD) simulation scheme, and the detailed calculation procedure − is given in the Supporting Information (eqs S1–S5). Notably, during the derivation process, the precise input property (solubility parameter δ in eq S2) was employed by using the vdW-DF2 functional, which exhibited close agreement between the computed solubility (water: 48.84 (J/cm 3 ) 1/2 ; HOSt: 19.80 (J/cm 3 ) 1/2 ) and the experimental solubility − (water: 47.82 (J/cm 3 ) 1/2 ; HOSt: 19.43–24.54 (J/cm 3 ) 1/2 ) as shown in Table S3.…”

Section: Methodsmentioning

confidence: 99%

Selective Dissolution Resistance Control of EUV Photoresist Using Multiscale Simulation: Rational Design of Hybrid System

et al. 2020

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A photoresist (PR) that can be fabricated in sub-10 nm patterns with the introduction of extreme ultraviolet lithography (EUVL) is a key requirement for transistor downsizing. To produce such ultrafine patterns, assigning small molecular components on the edge surface is a fundamental approach; however, lightweight constituents (PR chain) trigger severe polymer loss in unexposed regions (dark loss) during the dissolution process, thus destroying the uniformity of the pattern. Using computational modeling, we designed a new hybrid-type PR that can eliminate the dark loss of the low-M n polymer (≤5 kg/mol) by integrating the positive-tone resist (deprotection) with the negative one (cross-linking). Through the selective cross-linking reaction on protection side groups, chemical linkages are generated exclusively for the unexposed chains and adequately endure the aqueous treatment. Moreover, the accurately controlled cross-link density enables suppression of resist swelling. Such improvements result in the smoothing of the line edge roughness (LER) for the hybrid pattern at the sub-10 nm scale. To set up the design rule of the proposed system, physical correlation among the chain size–dark loss–LER was thoroughly investigated, and the PR chain of 54-mers (10 kg/mol) was shown to exhibit the best LER quality with the mild condition of dark loss (≤11 mol %) and the moderate chain dimension (R g ∼ 2 nm). The sequential multiscale simulation used in this computational approach allows a full description of the photochemistry in the EUVL process at the molecular level, which involves phototriggered acid activation/diffusion, deprotection, PR dissolution, and cross-linking reaction, and also provides reliable LER prediction, consistent with experimental observations.

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Section: Methodsmentioning

confidence: 99%

Selective Dissolution Resistance Control of EUV Photoresist Using Multiscale Simulation: Rational Design of Hybrid System

et al. 2020

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“…[ 80 ] In these membranes, proton transport is affected by various factors. [ 69,81–85 ] In one of these studies, a series of DPD‐based investigations of sulfonated polyetheretherketone (SPEEK) were performed; the results obtained for the membrane were compared with those of Nafion. [ 69 ] The results showed that the proton transport performance of the SPEEK membrane depends strongly on the degree of sulfonation and the degree of aggregation of water clusters is lower than that of water clusters in Nafion.…”

Section: Application Of Dpd On Mesoscale Properties Of Polymermentioning

confidence: 99%

“…[ 69 ] The results showed that the proton transport performance of the SPEEK membrane depends strongly on the degree of sulfonation and the degree of aggregation of water clusters is lower than that of water clusters in Nafion. Sulfonated polysulfone ionomers, [ 83 ] sulfonated polyimides, [ 84,85 ] and sulfonated poly(phenylenes) [ 86 ] have been studied as well. However, the sizes of the water clusters that form on these membranes are smaller (approximately 1.2–1.5 nm at a water content λ = 7 H 2 O/SO 3 H) [ 83 ] than those that form on Nafion.…”

Section: Application Of Dpd On Mesoscale Properties Of Polymermentioning

confidence: 99%

Dissipative Particle Dynamics Simulation: A Review on Investigating Mesoscale Properties of Polymer Systems

Wang

Han

et al. 2021

Macro Materials & Eng

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Polymer systems have typical multiscale characteristics, both in space and time. The mesoscopic properties of polymers are difficult to describe through traditional experimental approaches. Dissipative particle dynamics (DPD) is a simulation method used for solving mesoscale problems of complex fluids and soft matter. The mesoscopic properties of polymer systems, such as conformation, dynamics, and transport properties, have been studied extensively using DPD. This paper briefly summarizes the application of DPD to research involving microchannel flow, electrospinning, free‐radical polymerization, polymer self‐assembly processes, polymer electrolyte fuel cells, and biomedical materials. The main features and possible development avenues of DPD are described as well.

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“…Dissipative particle dynamics (DPD) is an outstanding representative of mesoscale simulation that plays an important role in the study of PEM. [29][30][31] DPD was proposed by Hoogerbrugge and Koelman 32 in 1992 and further improved by Espanol and Warren 33 in 1995. The motion of particles was controlled by Newton's motion equation.…”

Section: Introductionmentioning

confidence: 99%

“…Mesoscale simulation is a gradually emerging method to tackle this issue. Dissipative particle dynamics (DPD) is an outstanding representative of mesoscale simulation that plays an important role in the study of PEM 29–31 …”

Section: Introductionmentioning

confidence: 99%

Mesoscale hydrated morphology of perfluorosulfonic acid membranes

Wang

Chen

et al. 2022

J of Applied Polymer Sci

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Fuel cells are expected to play an important role in global carbon neutralization and future social development with high conversion efficiency and zero emissions. The core of the fuel cell is the proton exchange membrane (PEM).However, the unclear of the proton transport mechanism in PEMs limits the development of membranes with improved performance. Perfluorosulfonic acid (PFSA) membranes are currently the most widely used type of PEM, and exhibit varying proton transport capabilities with various chemical structures. In this study, the hydration morphology of several PFSA membranes was studied using dissipative particle dynamics. The result shows that under low water content the hydrophilic and hydrophobic phases separated and the water clusters are relatively isolated. The increased water content formed hydrophilic

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Mesoscale modeling of sulfonated polyimides copolymer membranes: Effect of sequence distributions

Cited by 18 publications

References 100 publications

Selective Dissolution Resistance Control of EUV Photoresist Using Multiscale Simulation: Rational Design of Hybrid System

Selective Dissolution Resistance Control of EUV Photoresist Using Multiscale Simulation: Rational Design of Hybrid System

Dissipative Particle Dynamics Simulation: A Review on Investigating Mesoscale Properties of Polymer Systems

Mesoscale hydrated morphology of perfluorosulfonic acid membranes

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