Maleimide: a potential building block for the design of proton exchange membranes studied by ab initio molecular dynamics simulations

Li, Xuejiao; Yan, Liuming; Yue, Baohua

doi:10.1039/c5ra14272e

Cited by 4 publications

(3 citation statements)

References 64 publications

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“…S6d † shows that for C4- [1], vibrational interferences make it difficult to differentiate the characteristic peaks from the interference peaks; at 298 K, peaks B, C and C 0 are observed approximately at 2018, 2459 and 2925 cm À1 , respectively. Similar vibrational analyses were applied in the study of proton transfer in solid maleimide (MI), 53 in which a triclinic crystal structure including eight MI molecules and one unbounded proton was selected as the model system in CPMD simulations. Although this model system was considerably larger than our presolvation model, the envelopes of the VACF of the acidic proton showed similar exponential decay functions, with two characteristic vibrational frequency ranges, approximately from 800-1200 cm À1 and from 2900-3100 cm À1 .…”

Section: Dynamic Resultsmentioning

confidence: 99%

Dynamics of structural diffusion in phosphoric acid hydrogen-bond clusters

Suwannakham

Sagarik

2017

RSC Adv.

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Section: Dynamic Resultsmentioning

confidence: 99%

Dynamics of structural diffusion in phosphoric acid hydrogen-bond clusters

Suwannakham

Sagarik

2017

RSC Adv.

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“…Therefore, the continuous development of theoretical quantum methods, especially molecular dynamics methods, allows accurate prediction and description of chemical mechanisms, including the mechanism of proton transfer. There have been several recent experimental and theoretical studies on PT in the solid state in molecular crystals and other solid systems like several acid crystal hydrates which have given rise to the discuss about the same nature of proton transfer mechanism, values of the barrier height of PT, about attempts to estimate the time frame of the PT phenomenon, about how the rapid movement of the proton interfaces with the slow motions of the molecular skeleton and as a consequence about nature of hydrogen bonds with existing fast proton transfer (FPT).…”

Section: Introductionmentioning

confidence: 99%

Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car‐parrinello and path integral molecular dynamics

Durlak

Latajka

2018

J Comput Chem

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Car‐Parrinello and path integrals molecular dynamics (CPMD and PIMD) simulations were carried out for the 10π‐electron aromatic systems: 2‐hydroxy‐2,4,6‐cycloheptatrien‐1‐one, commonly known as Tropolone (I) and 2‐hydroxy‐2,4,6‐cycloheptatriene‐1‐thione, called Thiotropolone (II) in vacuo and in the solid state. The extremely fast proton transfer (FPT) and “prototropy” tautomerism in the keto‐enol (thione‐enethiol) systems have been analyzed on the basis of CPMD and PIMD methods level. Comparisons of two‐dimensional (2D) free‐energy landscapes of reaction coordinate δ‐parameter and RO…O or RO…S distances shows that the OH… tautomer to be more favorable in the Thiotropolone. The hydrogen between the oxygen and the sulfur atoms adopts a starkly asymmetrical position in the double potential well. The values of the energy barriers for the FPT were calculated and suggested a strong hydrogen bond with low barrier for FPT mechanism. These studies and the 2D average index of π‐delocalization 〈λ〉 landscape of time evolutions of RO1…O2 and RC7O2 or RC7S1 distances for the both crystals indicate that hydrogen bonds in the crystals of Tropolone (I) and Thiotropolone (II) have characteristic properties for the type of bonding model resonance‐assisted hydrogen bonds and also low‐barrier hydrogen bonds. In the crystal of the Thiotropolone (II), we found the hydrogen bond OH…S existing without the equilibrium of the two tautomers whereas in the crystal of the Tropolone (I) has been confirmed the hydrogen bond OH…O existing with the equilibrium of the two tautomers. It was also found the significant differences in frequency, speed, and the image of the FPT in the studied crystals. © 2018 Wiley Periodicals, Inc.

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“…15 In this aspect, Kalia et al studied both the gas phase and water-assisted tautomerization of MI based on density functional theory, 19 and Li et al studied the proton transport in solid state MI using ab initio molecular dynamics simulations. 20 Based on these considerations, we propose that MI and its homologues, such as succinimide (SI) and phthalimide (PI), are building block candidates for the design of high-temperature proton conducting materials.…”

Section: Introductionmentioning

confidence: 99%

Building block candidates for the design of proton exchange membranes: Maleimide and its homologues

Yan

Yue

2017

International Journal of Hydrogen Energy

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Density functional theory (DFT) calculations are applied to the study of proton transport in maleimide and its homologues, succinimide and phthalimide. The calculations reproduce correctly their structural characteristics and reveal the hydrogen bonding and proton hopping properties. Specifically, the calculations show that the potential barrier for proton transfer between two maleimide molecules is about 30.60 kcal•mol −1 mediated by one or two water molecules with correction of solvation effect by water, and will decrease to about 13.22 kcal•mol −1 if ethylphosphonic acid molecule is used as mediator with correction of solvation effect by phosphoric acid. In addition, the calculations also show that succinimide and phthalimide possess similar characteristics compared to maleimide. Finally, it is concluded that maleimide and its homologues are building block candidates for the design of high-temperature proton exchange membranes.

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Maleimide: a potential building block for the design of proton exchange membranes studied by ab initio molecular dynamics simulations

Abstract: Ab initio molecular dynamics (AIMD) simulations are applied to the study of proton transport in solid state maleimide.

Cited by 4 publications

References 64 publications

Dynamics of structural diffusion in phosphoric acid hydrogen-bond clusters

Dynamics of structural diffusion in phosphoric acid hydrogen-bond clusters

Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car‐parrinello and path integral molecular dynamics

Building block candidates for the design of proton exchange membranes: Maleimide and its homologues

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