Simulation studies on the dynamic heterogeneity of organic ionic plastic crystals

Park, Hyungshick; Park, Chung Bin; Sung, Bong June

doi:10.1002/bkcs.12715

Cited by 5 publications

(5 citation statements)

References 97 publications

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“…The Monte Carlo (MC) scheme tracks a system through probabilistic calculations using random sampling, 135 while MD simulations involve integrating Newton's equations of motion, enabling representation of the positions, velocities, and accelerations of particles as functions of time 136 . Both methods are widely used in simulations of soft matter systems, 137–142 and can be applied to biomolecular phase separation.…”

Section: How To Model Biomolecular Phase Separationmentioning

confidence: 99%

Biomolecular phase separation through theoretical and computational microscope

Kumar,

Koo,

Eom

et al. 2024

Bulletin Korean Chem Soc

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Biomolecular phase separation is a vital mechanism for orchestrating biomolecules within living cells. This crucial role has spurred an intense pursuit to comprehend the molecular underpinnings governing and regulating these processes. Computational methodologies offer a unique perspective, augmenting experimental techniques by providing detailed information that cannot be obtained otherwise. In this review, we briefly overview the theoretical and computational approaches to investigate biomolecular phase separation. As a short primer, we explain the factors driving and affecting phase separation of biomolecules, and then we delve into analytical and simulation methods used to study phase separation. We explain how analytical methods like the Flory–Huggins theory, random phase approximation, and graph‐based methods have been used to study phase behaviors of various proteins. We also discuss principles and applications of all‐atom simulations, coarse‐grained simulations, and field‐theoretical approaches. Additionally, we explore the recent advances in machine learning approach to predict phase separation of biomolecules.

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Section: How To Model Biomolecular Phase Separationmentioning

confidence: 99%

Biomolecular phase separation through theoretical and computational microscope

Kumar,

Koo,

Eom

et al. 2024

Bulletin Korean Chem Soc

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“…spherical-like or other). 29 Yunis et al have reported that OIPCs with symmetric cations were found to exhibit high ionic conductivity in their S1), the conductivity of the ethyl analogue is lower than that of t h e m e t h y l a n a l o g u e f o r t h e [ T F S A ] − ( b i s -(trifluoromethylsulfonyl)amide, see Figure S1) and BF 4…”

Section: ■ Introductionmentioning

confidence: 99%

“…Park et al have also employed MD simulations to reveal more about the structural factors involved in the PC phase for imidazolium cations of various structures, highlighting the effects of polarizability, and how this is influenced by ion size and shape (i.e. spherical-like or other) …”

Section: Introductionmentioning

confidence: 99%

Efficient Exploration of Highly Conductive Pyrrolidinium-Based Ionic Plastic Crystals Using Materials Informatics

Ootahara,

Hatakeyama-Sato,

Thomas

et al. 2024

ACS Appl. Electron. Mater.

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Organic ionic plastic crystals (OIPCs), which are soft crystals with plasticity and ionic conductivity, are expected to be applied as solid electrolytes in battery applications. Further improvement of ionic conductivity is necessary for practical use as an electrolyte for energy storage devices. Materials Informatics (MI) is a method of incorporating information science in materials development. In this research, MI is being used to develop OIPCs with high ionic conductivity. By using informatics science in addition to chemical knowledge, this research can be carried out efficiently and innovatively. The synthesis of eight new compounds resulted in six of them being solid at room temperature, while two of them were in a liquid state, namely, ionic liquids. We evaluated the phase transition temperatures and ionic conductivity for each compound. Notably, N-ethyl-N-methylpyrrolidinium trifluoro(trifluoromethyl)borate ([C 2 mpyr][CF 3 BF 3 ]) exhibited a high ionic conductivity of 1.75 × 10 −4 S cm −1 at 25°C, which is one of the highest values reported among OIPCs to date. The combination of an experimental and MI based approach revealed an improved understanding of the relationship between ion size and ionic conductivity for a series of pyrrolidinium-based OIPCs, and it is expected that further improvements to this approach will yield greater understanding of structure−property relationships.

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“…spherical-like or other). 29 Pringle et al have reported that IPCs with symmetric cations were found to exhibit high ion conductivity in their study of N,N-diethylpyrrolidinium ([C2epyr] + , see Figure S1)-based IPCs with various anions, but the relationship between structure and performance is complex. Comparing [C2epyr] + with N-ethyl-N-methylpyrrolidinium ([C2mpyr] + , see Figure S1), the conductivity of the ethyl analogue is lower than that of the methyl analogue for the [TFSA] − (bis(trifluoromethylsulfonyl)amide, see Figure S1) and BF4 − (tetrafluoroborate, see Figure S1) salts, but conversely the [FSA] − anion leads to significantly higher conductivity for the ethyl analogue compared to the methyl analogue.…”

Section: Introductionmentioning

confidence: 99%

Efficient Exploration of Highly Conductive Pyrrolidinium-based Ionic Plastic Crystals Using Materials Informatics

Ootahara,

Hatakeyama-Sato,

Thomas

et al. 2024

Preprint

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Ionic plastic crystals (IPCs), which are soft crystals with plasticity and ionic conductivity, are expected to be applied as solid electrolytes in battery applications. Further improvement of ionic conductivity is necessary for practical use as an electrolyte for energy storage devices. Materials Informatics (MI) is a method of incorporating information science in materials development. In this research, MI is being used to develop IPCs with high ionic conductivity. By using informatics science in addition to chemical knowledge, this research can be carried out efficiently and innovatively. The synthesis of eight new compounds resulted in six of them being solid at room temperature, while two of them were in a liquid state, namely ionic liquids. We evaluated the phase transition temperatures and ionic conductivity for each compound. Notably, N-ethyl-N-methylpyrrolidinium trifluoromethyltrifluoroborate ([C2mpyr][CF3BF3]) exhibited a high ionic conductivity of 1.75×10-4 S cm-1 at 25 oC, which is one of the highest values reported among IPCs to date. The combination of an experimental and MI based approach revealed an improved understanding of the relationship between ion size and ionic conductivity for a series of pyrrolidinium-based IPCs, and it is expected that further improvements to this approach will yield greater understanding of structure-property relationships.

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Simulation studies on the dynamic heterogeneity of organic ionic plastic crystals

Cited by 5 publications

References 97 publications

Biomolecular phase separation through theoretical and computational microscope

Biomolecular phase separation through theoretical and computational microscope

Efficient Exploration of Highly Conductive Pyrrolidinium-Based Ionic Plastic Crystals Using Materials Informatics

Efficient Exploration of Highly Conductive Pyrrolidinium-based Ionic Plastic Crystals Using Materials Informatics

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