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"plastic crystals"
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The role of calorimetry in the structural study of mesophases and their glass states
Four mesomorphic states of matter are known: liquid crystal, plastic crystal, condis phase, and rotator phase, all of them are solid phases, except liquid crystal, which is fluid. Plastic crystal (also called ODIC, orientational disordered crystal), rotator phase, and even condis phase have been considered the same phase by many authors. Differences between them will be established to define their own characteristics. Two organic salts series have been used for discussion in this presentation: (1) thallium(I) alkanoate series, that presents a condis mesophase, and (2) lead(II) alkanoate series, that present a rotator one, both forming a smectic A-like liquid crystal phase. Based in the literature data of the alkyl ammonium bromide series it can be established that the short chain length members would present a rotator phase, and, the large chain ones, a condis phase. Five different glass states are known (four with partial crystalline order), corresponding with the above mentioned mesophases, and the ordinary (amorphous) glass state.
Journal Article
Effect of cation side-chain structure on the physicochemical properties of pyrrolidinium-based electrolytes upon mixing with sodium salt
In recent years, the development of next-generation secondary batteries employing resource-abundant metals such as Na has garnered significant attention. However, the high reactivity of Na raises safety concerns, necessitating the development of safer devices. To address this, ionic liquids (ILs) and organic ionic plastic crystals (OIPCs) have emerged as promising novel electrolytes. Despite their potential, studies investigating the influence of cation structures on various properties remain scarce, particularly in composites where Na salts are introduced into OIPCs. This study focuses on the effects of cation species and Na-salt concentration in OIPCs, specifically in
-diethylpyrrolidinium bis(fluorosulfonyl)amide ([C
epyr][FSA]) and
-ethyl-
-isopropylpyrrolidinium bis(fluorosulfonyl)amide ([C
epyr][FSA]), with the addition of sodium bis(fluorosulfonyl)amide (NaFSA). The phase transition behavior, dissociation state of Na salts, and electrochemical properties exhibited significant differences based on the cationic structure of the OIPCs. The combination of each OIPC with Na salt resulted in liquid mixtures, and the ionic conductivity increased significantly as the Na salt concentration increased. High ionic conductivities were achieved with [C
epyr][FSA]/NaFSA (20 mol%) and [C
epyr][FSA]/NaFSA (10 mol%), showing values of 2.7 × 10
and 2.2 × 10
S cm
at 25°C, respectively. Linear sweep voltammetry results indicated superior oxidative stability in the [C
epyr][FSA] system. Solvation numbers of Na
, influenced by differences in cationic side-chain structures, were determined to be 2.7 for the [C
epyr]
system and 2.9 for the [C
epyr]
system. The results suggest that controlling solvation numbers is a critical factor in the molecular design of high-performance ionic conductors.
Journal Article
Partially Disordered Crystal Phases and Glassy Smectic Phases in Liquid Crystal Mixtures
Three liquid crystalline mixtures were investigated, consisting of compounds abbreviated as MHPOBC and 3F5FPhF6 with molar ratios 0.9:0.1 (MIX5FF6-1), 0.75:0.25 (MIX5FF6-2), and 0.5:0.5 (MIX5FF6-3). The presence of the smectic A*, smectic C*, and smectic CA* phases was observed in all mixtures. The hexatic smectic XA* phase, present in pure MHPOBC, disappeared quickly with an increasing admixture of 3F5FPhF6. Vitrification of smectic CA* was observed for the equimolar mixture, with the glass transition temperature and fragility index comparable to the pure glassforming 3F5FPhF6 component. Partial crystallization to conformationally or orientationally disordered crystal phases was observed on cooling in two mixtures with a smaller fraction of 3F5FPhF6. Broadband dielectric spectroscopy was applied to study the relaxation times in smectic and crystal phases. Vogel–Fulcher–Tammann, Mauro–Yue–Ellison–Gupta–Allan, and critical-like models were applied for analysis of the α-relaxation time in supercooled smectic XA* and smectic CA* phases.
Journal Article
Critical Model Insight into Broadband Dielectric Properties of Neopentyl Glycol (NPG)
This report presents the low-frequency (LF), static, and dynamic dielectric properties of neopentyl glycol (NPG), an orientationally disordered crystal (ODIC)-forming material important for the barocaloric effect applications. High-resolution tests were carried out for 173K
Journal Article
Structural and dynamic heterogenization and phase transition in plastic crystal phase: Taking a representative molecular plastic crystal and an ionic one as examples
A plastic crystal (PC) has a crystalline phase characterized by disordered molecular (or ionic) orientations while maintaining a regular lattice of their positions. It is in a molten state from the perspective of orientation, while in a crystalline state from the perspective of position. Recent studies have reported heterogeneous dynamics within the PC phase, regardless of whether it is a molecular PC (MPC) or an ionic PC (IPC). By measuring the spin-lattice relaxation time (T
) and the spin-spin relaxation time (T
) using low-frequency NMR, it is possible to separately observe the reorientation motion of molecules (or ions) from T
and their translational motion from T
. We present the results of relaxation time measurements using an MPC and an IPC samples. The heterogeneous dynamics is attributed to the existence of static heterogeneous regions in the PC phase: the core region and the surrounding region enveloping it. We demonstrate that molecules (or ions) within each region exhibit distinct translational motion behaviors, with the surrounding region particularly leading to a pre-melting phenomenon. This heterogenization may be described \"a phase separation in solid phase\".
Journal Article
Preliminary Broadband Dielectric Spectroscopy Insight into Compressed Orientationally Disordered Crystal-Forming Neopentyl Glycol (NPG)
This report presents the first results on broadband dielectric spectroscopy insights into ODIC-forming neopentyl glycol (NPG) under compression up to the GPa domain. Particular attention was paid to the strongly discontinuous phase transition: orientationally disordered crystal (ODIC)–solid crystal. The insights cover static, dynamic, and energy-related properties, namely evolutions of the dielectric constant, DC electric conductivity, and dissipation factor. Worth stressing are results regarding the pressure-related Mossotti catastrophe-type behavior of the dielectric constant, the novel approach to non-Barus dynamics, and the discussion on fundamentals of dissipation factor changes in NPG. The results presented in the given report also introduce new experimental evidence and model discussions regarding the nature of ODIC mesophase and discontinuous phase transitions. Notable is the significance of understanding the nature of the colossal barocaloric effect in NPG.
Journal Article
CrystalShift: A Versatile Command-Line Tool for Crystallographic Structural Data Analysis, Modification, and Format Conversion Prior to Solid-State DFT Calculations of Organic Crystals
CrystalShift is an open-source computational tool tailored for the analysis, transformation, and conversion of crystallographic data, with a particular emphasis on organic crystal structures. It offers a comprehensive suite of features valuable for the computational study of solids: format conversion, crystallographic basis transformation, atomic coordinate editing, and molecular layer analysis. These options are especially valuable for studying the mechanical properties of molecular crystals with potential applications in organic materials science. Written in the C programming language, CrystalShift offers computational efficiency and compatibility with widely used crystallographic formats such as CIF, POSCAR, and XYZ. It provides a command-line interface, enabling seamless integration into research workflows while addressing specific challenges in crystallography, such as handling non-standard file formats and robust error correction. CrystalShift may be applied for both in-depth study of particular crystal structure origins and the high-throughput conversion of crystallographic datasets prior to DFT calculations with periodic boundary conditions using VASP code.
Journal Article
Mixed Ionic-Electronic Conductors Based on PEDOT:PolyDADMA and Organic Ionic Plastic Crystals
Mixed ionic-electronic conductors, such as poly(3,4-ethylenedioxythiophene): poly(styrenesulfonate) (PEDOT:PSS) are postulated to be the next generation materials in energy storage and electronic devices. Although many studies have aimed to enhance the electronic conductivity and mechanical properties of these materials, there has been little focus on ionic conductivity. In this work, blends based on PEDOT stabilized by the polyelectrolyte poly(diallyldimethylammonium) (PolyDADMA X) are reported, where the X anion is either chloride (Cl), bis(fluorosulfonyl)imide (FSI), bis(trifluoromethylsulfonyl)imide (TFSI), triflate (CF3SO3) or tosylate (Tos). Electronic conductivity values of 0.6 S cm−1 were achieved in films of PEDOT:PolyDADMA FSI (without any post-treatment), with an ionic conductivity of 5 × 10−6 S cm−1 at 70 °C. Organic ionic plastic crystals (OIPCs) based on the cation N-ethyl-N-methylpyrrolidinium (C2mpyr+) with similar anions were added to synergistically enhance both electronic and ionic conductivities. PEDOT:PolyDADMA X / [C2mpyr][X] composites (80/20 wt%) resulted in higher ionic conductivity values (e.g., 2 × 10−5 S cm−1 at 70 °C for PEDOT:PolyDADMA FSI/[C2mpyr][FSI]) and improved electrochemical performance versus the neat PEDOT:PolyDADMA X with no OIPC. Herein, new materials are presented and discussed including new PEDOT:PolyDADMA and organic ionic plastic crystal blends highlighting their promising properties for energy storage applications.
Journal Article
Relationship between Σ3 Boundaries, Dislocation Slip, and Plasticity in Pure Nickel
This study investigated the relationship between the Σ3 boundaries, dislocation slip, and plasticity in pure nickel wires after grain boundary (GB) modification. Both quasi in situ tensile tests and simulations were employed. During plastic deformation, twins surrounded by Σ3 boundaries may exhibit a good deformation coordination. With an increase in strain, the slip systems corresponding to the maximum Schmid factor and the actual activated slip systems remain unchanged. Even sub-grains can maintain the dominant slip system of their origin matrix grains. Slip systems with slip planes (111) and (1−1−1) are the most active. Moreover, random boundaries have strong hindering effects on dislocations, and the nearby stress accumulates continuously with an increase in strain. In contrast, Σ3 boundaries demonstrate weak blocking effects and can release the nearby stress due to their unique interfacial structures, which is favorable for improving plasticity. They are more penetrable for dislocations or may react with the piled dislocations. In addition, some Σ3 boundaries can improve their geometrical compatibility factor with an increase in the strain, which enhances the deformation coordination of the grains. The research results provide a better understanding of the plasticizing mechanism for face-centered cubic (fcc) materials after grain boundary modification.
Journal Article
In Situ EBSD Observation and Numerical Simulation of Microstructure Evolution and Strain Localization of DP780 Dual-Phase Steel
To reveal the microstructural evolution and stress–strain distribution of 780 MPa-grade ferrite/martensite dual-phase steel during a uniaxial tensile deformation process, the plastic deformation behavior under uniaxial tension was studied using in situ EBSD and crystal plastic finite element method (CPFEM). The results showed that the geometrically necessary dislocations (GND) in ferrite accumulated continuously, which is conducive to the formation of grain boundaries, but the texture distribution did not change significantly. The average misorientation angle decreased and the proportion of low-angle grain boundaries increased with the increase of strain. At high strain, the plastic deformation mainly occurred in the soft ferrite region within a 45° distribution from the loading direction. In the undeformed state, the texture of the dual-phase steel was characterized by α-fibers and γ-fibers. Interfacial debonding was caused by the accumulation of geometrically necessary dislocations. The fracture morphologies showed that the specimens had typical ductile fracture characteristics.
Journal Article