Special Issue "Molecular Dynamics and Phase Transition"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Liquid Crystals".

Deadline for manuscript submissions: 15 July 2020.

Special Issue Editors

Prof. Dr. Kazuya Saito
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Guest Editor
Department of Chemistry, Faculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Japan
Interests: liquid crystals; molecular dynamics and structural phase transition; calorimetry and thermal analysis; crystallography
Prof. Takahiro Ueda
Website
Guest Editor
The Museum of Osaka University, Osaka University, Toyonaka, Japan
Interests: molecular dynamics; porous materials; metal-organic frameworks; adsorption; nano-confined systems; phase transition; Solid-state NMR

Special Issue Information

Dear Colleagues,

Molecules (and atoms) are in perpetual motion even in crystals. In addition, the established understanding of crystallization implies that such dynamics inherently contributes to the phenomenon. On the other hand, it is often the case in the science of solids that crystals are assumed to be a static and concrete stage where something interesting happens. Filling this gap is expected to largely contribute to not only establishing a better understanding of the crystalline state but also advancing materials science for functionality and self-assembly. To this end, molecular crystals undergoing relevant phase transition(s) should serve as the best targets of detailed study by virtue of their energy scale, cleanness, and ease in experiments/analyses.

We invite researchers to submit papers that focus on molecular dynamics, phase transitions, their mutual relation, and possible effects on other material properties. In this Special Issue, the concept of crystals is interpreted in the widest sense to cover any molecular systems having substantial internal structures, such as disordered crystals, liquid crystals, quasicrystals or surfactant membranes. Papers mainly dealing with liquids are also considered if the relation to crystalline states is well discussed. Not only experimental works but also computational (simulation) and/or theoretical works are within the scope. Although the journal is mainly devoted to crystallography, any experimental techniques (such as structural, spectroscopic, and/or thermodynamic ones) are welcome.

The list of subjects to be covered in this Special Issue thus includes (but is not limited to) (averaged) crystal structure, structural disorder, molecular dynamics (including correlation), phase transition (of order-disorder and/or displacive type), mesophases, glass transition, enthalpy and entropy of transition, ferroelectricity, crystal statistics, molecular simulation, etc.

This special issue shall hopefully contribute to gathering researchers interested in this field and promote their scientific exchange.

Prof. Kazuya Saito
Prof. Takahiro Ueda
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Molecular crystal
  • Molecular dynamics
  • Phase transition
  • Mesophase
  • Order–disorder
  • Spectroscopy and diffraction
  • Thermal analysis

Published Papers (2 papers)

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Research

Open AccessArticle
Ordering Phase Transition with Symmetry-Breaking from Disorder over Non-Equivalent Sites: Calorimetric and Crystallographic Study of Crystalline d-Sorbose
Crystals 2020, 10(5), 361; https://doi.org/10.3390/cryst10050361 - 01 May 2020
Abstract
Phase transitions in the crystalline state of chiral sorbose were examined using precise heat capacity calorimetry and X-ray crystallography. The calorimetry established heat capacity below room temperature. Besides the known transition (main transition) at 199.5 K, the calorimetry detected plural thermal anomalies assignable [...] Read more.
Phase transitions in the crystalline state of chiral sorbose were examined using precise heat capacity calorimetry and X-ray crystallography. The calorimetry established heat capacity below room temperature. Besides the known transition (main transition) at 199.5 K, the calorimetry detected plural thermal anomalies assignable to new phase transitions (around 210 K) and a glass transition (at ca. 120 K). The X-ray diffraction at low temperatures established the crystal structure of the lowest temperature phase. The identification of the broken symmetry upon the main transition solves an apparent contradiction that the structural disorder reported previously does not contribute seemingly to the symmetrization. Full article
(This article belongs to the Special Issue Molecular Dynamics and Phase Transition)
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Open AccessArticle
Structural Dynamics of An ELM-11 Framework Transformation Accompanied with Double-Step CO2 Gate sorption: An NMR Spin Relaxation Study
Crystals 2020, 10(4), 328; https://doi.org/10.3390/cryst10040328 - 22 Apr 2020
Abstract
[Cu(4,4'-bipyridine)2(BF4)2] (ELM-11), an elastic layer-structured MOF (metal-organic framework), is expected to be a sophisticated CO2 reservoir candidate because of its high capacity and recovery efficiency for CO2 sorption. While ELM-11 shows a unique double-step gate [...] Read more.
[Cu(4,4'-bipyridine)2(BF4)2] (ELM-11), an elastic layer-structured MOF (metal-organic framework), is expected to be a sophisticated CO2 reservoir candidate because of its high capacity and recovery efficiency for CO2 sorption. While ELM-11 shows a unique double-step gate sorption for CO2 gas, the dynamics of the structural transition have not yet been clarified. In this study, the dynamics of the 4,4'-bipyridine linkers and the BF4- anions were studied by determining 1H spin-lattice relaxation times (T1). The ELM-11 structural transition accompanying CO2 sorption was also examined through the CO2 uptake dependence of the 1H spin–spin relaxation time (T2), in addition to T1. In its closed form, the temperature dependence of the 1H T1 of ELM-11 was analyzed by considering the contributions of both paramagnetic and dipolar relaxations, which revealed the isotropic reorientation of BF4- and the torsional flipping of the 4,4'-bipyridine moieties. The resultant activation energy of 32 kJ mol-1 for the isotropic BF4 reorientation is suggestive of strong (B-F...Cu2+) interactions between Cu(II) and the F atoms in BF4. Furthermore, the CO2 uptake dependence of T1 was found to be dominated by competition between the increase in the longitudinal relaxation time of the electron spins and the decrease in the spin density in the unit cell. Full article
(This article belongs to the Special Issue Molecular Dynamics and Phase Transition)
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