Barrierless Proton Transfer within Short Protonated Peptides in the Presence of Water Bridges. A Density Functional Theory Study

Chen, Po‐Tuan; Wang, Chia-Ching; Jiang, Jyh‐Chiang; Wang, Hsi-Kai; Hayashi, M.

doi:10.1021/jp107219r

Cited by 21 publications

(13 citation statements)

References 31 publications

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“…[12,13] A temperature rise induces cell degradation as well as electrolyte vaporization and cell expansion, which may result in possible safety issues. [12,13] A temperature rise induces cell degradation as well as electrolyte vaporization and cell expansion, which may result in possible safety issues.…”

Section: Reviving Aged Lithium-ion Batteries and Prolonging Their Cycmentioning

confidence: 99%

“…Suppressing temperature rises during charging is a major concern for the utilization of Li-ion batteries. [12,13] A temperature rise induces cell degradation as well as electrolyte vaporization and cell expansion, which may result in possible safety issues. As listed in Table 1, using the CCÀCV method results in a maximum temperature rise of 15 8C, whereas using the sinusoidal waveform charging strategy engenders a temperature rise of 9 8C.…”

Section: Reviving Aged Lithium-ion Batteries and Prolonging Their Cycmentioning

confidence: 99%

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Reviving Aged Lithium‐Ion Batteries and Prolonging their Cycle Life by Sinusoidal Waveform Charging Strategy

Chen

Yang

Cao

et al. 2019

Batteries & Supercaps

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Traditional high power constant current-constant voltage (CCÀCV) charging leads to the degradation of Li-ion batteries. Thus, aging due to charging is a primary issue to be overcome in application technology. This study proposes the impacts of a sinusoidal waveform charging strategy for charging Li-ion batteries. Specifically, a negative voltage is introduced in the charging process to reverse passivation layer formation. After few cycles of sinusoidal waveform charging, aged cells can be revived. Tests reveal that the available capacity of an aged cell can be improved by a maximum of 18.7 % relative to the original rated power. After 600 charging-discharging cycles of new cells, the cells charged using the sinusoidal waveform strategy possess approximately 15 % more electrical capacity than do cells charged using the conventional CCÀCV method, indicating an increase in battery cycle life. The suppression of interfacial resistance is characterized by electrochemical impedance spectroscopy. Sinusoidal waveform charging can reduce charging time by half and the maximum rise in temperature by 6 8C compared with the CCÀCV charging method.The rapid increase in the use of commercial Li-ion batteries in portable electronic devices and, more recently, electric vehicles and energy storage systems has engendered an urgent demand for considerable battery performance enhancement. Battery degradation is the primary limitation of Li-ion batteries used in the aforementioned applications. A major factor in battery degradation is the continuous passivation of solid electrolyte interphases (SEIs). [1] An SEI consists of solid Li complexes that are created due to the combination of Li ions and decomposed electrolyte with excess electrons attributed to charging. [2] Constant high-power charging was suggested to accelerate aging. [3] Therefore, considerable engineering efforts have been undertaken to stabilize the SEI over time. The development of charging methods would ensure that capacity loss would not be severe in the short term and enable long-term Li-ion battery utilization. Among constant-trickle-current charging, constantcurrent (CC) charging, and CC-constant-voltage (CCÀCV) charging methods, [4] CCÀCV is most extensively used. CCÀCV charging involves charging a battery at a CC until its voltage reaches the predetermined limit, followed by CV charging until the current decreases to a predetermined low value. However, SEI formation can occur near the end of the CC-charging step during normal CCÀCV charging if the charging current rate reaches or exceeds a certain value. [5] Thus, the charging performance of the CCÀCV method cannot sufficiently satisfy the long-cycle-life requirement of the consumer. The development of charging methods that balance battery degradation and fast charging remains a challenge.Reflex charging method applies a very short discharging pulse during pulse charging and resting periods. Because passivation layers in different types of batteries are grown mainly via reduction reaction, the discharging pulse ...

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Section: Reviving Aged Lithium-ion Batteries and Prolonging Their Cycmentioning

confidence: 99%

Section: Reviving Aged Lithium-ion Batteries and Prolonging Their Cycmentioning

confidence: 99%

Reviving Aged Lithium‐Ion Batteries and Prolonging their Cycle Life by Sinusoidal Waveform Charging Strategy

Chen

Yang

Cao

et al. 2019

Batteries & Supercaps

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“…41 Complementarily, although the biogenesis of the fluorophore in GFP requires oxygen as the oxidant, the current experimental evidence also points to the cyclization step as the first event. 40,42 Intermediate I A would then evolve to MIO through two consecutive dehydration steps.…”

Section: Discussionmentioning

confidence: 93%

“…Moreover, it has been proposed, on the basis of QM calculations, that proton transfer between proximal carbonyl atoms in peptide models is mediated by the assistance of a bridging water. 50 Complementarily, although the biogenesis of the fluorophore in GFP requires oxygen as the oxidant, the current experimental evidence also points to the cyclization step as the first event. 49,51 Intermediate I A would then evolve to MIO through two consecutive dehydration steps.…”

Section: ■ Discussionmentioning

confidence: 93%

Stepwise Simulation of 3,5-Dihydro-5-methylidene-4H-imidazol-4-one (MIO) Biogenesis in Histidine Ammonia-lyase

et al. 2016

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A 3,5-dihydro-5-methylidene-4H-imidazol-4-one (MIO) electrophilic moiety is post-translationally and autocatalytically generated in homotetrameric histidine ammonia-lyase (HAL) and other enzymes containing the tripeptide Ala-Ser-Gly in a suitably positioned loop. The backbone cyclization step is identical to that taking place during fluorophore formation in green fluorescent protein from the tripeptide Ser-Tyr-Gly, but dehydration, rather than dehydrogenation by molecular oxygen, is the reaction that gives rise to the mature MIO ring system. To gain additional insight into this unique process and shed light on some still unresolved issues, we have made use of extensive molecular dynamics simulations and hybrid quantum mechanics/molecular mechanics calculations implementing the self-consistent charge density functional tight-binding method on a fully solvated tetramer of Pseudomonas putida HAL. Our results strongly support the idea that mechanical compression of the reacting loop by neighboring protein residues in the precursor state is absolutely required to prevent formation of inhibitory main-chain hydrogen bonds and to enforce proper alignment of donor and acceptor orbitals for bond creation. The consideration of the protein environment in our computations shows that water molecules, which have been mostly neglected in previous theoretical work, play a highly relevant role in the reaction mechanism and, more importantly, that backbone cyclization resulting from the nucleophilic attack of the Gly amide lone pair on the π* orbital of the Ala carbonyl precedes side-chain dehydration of the central serine.

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“…The numerous cases reported can be classified based on the occurring mechanism. For instance, direct proton transfer can be found in the protonated guanine–cytosine base pair of the Watson–Crick chain of DNA, assistance with donor molecules of hydrogen bonds, like water, in peptide systems or carbohydrate systems, in clusters, occurring in solid and crystalline systems or even in the excited state …”

Section: Introductionmentioning

confidence: 99%

A theoretical study of hemiacetal formation from the reaction of methanol with derivatives of CX₃CHO (X = H, F, Cl, Br and I)

Azofra

Alkorta

Elguero

2012

J of Physical Organic Chem

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A theoretical study of the hemiacetal formation reaction between methanol and CX 3 CHO (X = H, F, Cl, Br, and I) has been carried out using density functional theory and Becke, three-parameter, Lee-Yang-Parr/6-311++G(d,p) computational methods. The stationary points of the reaction between the isolated molecules and the reaction catalyzed by an additional methanol molecule have been characterized. Because the final products present a stereogenic center, the potential autocatalysis of the reaction has been examined and also the possibility of spontaneous generation of chirality when the hemiacetal molecules are involved in the transition state structure. High barriers are found in the reaction between the isolated molecules that are reduced by the assistance of an additional molecule (methanol or hemiacetal product). The reactions catalyzed by the hemiacetal products show higher barriers than the one catalyzed by methanol.

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Barrierless Proton Transfer within Short Protonated Peptides in the Presence of Water Bridges. A Density Functional Theory Study

Cited by 21 publications

References 31 publications

Reviving Aged Lithium‐Ion Batteries and Prolonging their Cycle Life by Sinusoidal Waveform Charging Strategy

Reviving Aged Lithium‐Ion Batteries and Prolonging their Cycle Life by Sinusoidal Waveform Charging Strategy

Stepwise Simulation of 3,5-Dihydro-5-methylidene-4H-imidazol-4-one (MIO) Biogenesis in Histidine Ammonia-lyase

A theoretical study of hemiacetal formation from the reaction of methanol with derivatives of CX₃CHO (X = H, F, Cl, Br and I)

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Barrierless Proton Transfer within Short Protonated Peptides in the Presence of Water Bridges. A Density Functional Theory Study

Cited by 21 publications

References 31 publications

Reviving Aged Lithium‐Ion Batteries and Prolonging their Cycle Life by Sinusoidal Waveform Charging Strategy

Reviving Aged Lithium‐Ion Batteries and Prolonging their Cycle Life by Sinusoidal Waveform Charging Strategy

Stepwise Simulation of 3,5-Dihydro-5-methylidene-4H-imidazol-4-one (MIO) Biogenesis in Histidine Ammonia-lyase

A theoretical study of hemiacetal formation from the reaction of methanol with derivatives of CX3CHO (X = H, F, Cl, Br and I)

Contact Info

Product

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A theoretical study of hemiacetal formation from the reaction of methanol with derivatives of CX₃CHO (X = H, F, Cl, Br and I)