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      Molecular dynamics and kinetics of isothermal cold crystallization with tunable dimensionality in a molecular glass former, 5'-(2,3-difluorophenyl)-2'-ethoxy-4-pentyloxy-2,3-difluorotolane.

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          Abstract

          This paper characterizes the molecular mobility that triggers the cold crystallization abilities in 5'-(2,3-difluorophenyl)-2'-ethoxy-4-pentyloxy-2,3-difluorotolane (short name DFP25DFT) material by broadband dielectric spectroscopy (BDS). We analyze the properties of identified molecular motions by referring to the Vogel-Fulcher-Tammann (VFT) model for the structural α-process associated with molecular rotation in isotropic liquid and the Eyring and Starkweather approach for the thermally activated processes, β-process related to intramolecular movement in liquid and glassy state and emerging during cold crystallization α'-process ascribed to confined movements of molecules located adjacent to crystalline surfaces. To characterize the material, we employ single-crystal X-ray diffraction, differential scanning calorimetry (DSC), adiabatic calorimetry, and polarizing optical microscopy (POM), while we utilize molecular mechanics simulations (MM2) to explore molecular flexibility. Our study focuses on inter- and intramolecular interactions that determine the cold-crystallization tendency. We demonstrate that the solidification path is controlled by the fragility of the system, the dipole-dipole attraction, and the intramolecular dynamics. The study of cold crystallization kinetics under isothermal conditions reveals the complexity of the process: the formation of two crystalline phases, Cr2 and Cr3, proceeding in different modes. This feature discloses the possibility of switching the crystal growth between three- and two-dimensional in the cold-crystallization process driven by different mechanisms.

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          Author and article information

          Journal
          Phys Chem Chem Phys
          Physical chemistry chemical physics : PCCP
          Royal Society of Chemistry (RSC)
          1463-9084
          1463-9076
          Dec 21 2022
          : 25
          : 1
          Affiliations
          [1 ] Department of Chemistry, Faculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8571, Japan. tomasz.rozwadowski@prz.edu.pl.
          [2 ] Department of Chemical and Process Engineering, Faculty of Chemistry, Rzeszow University of Technology, 35-959 Rzeszow, Poland.
          [3 ] Department of Material Science, Faculty of Mechanical Engineering and Aeronautics, Rzeszow University of Technology, 35-959 Rzeszow, Poland.
          [4 ] Department of Chemistry, Graduate School of Science and Engineering, Saitama University, Saitama 338-8570, Japan.
          Article
          10.1039/d2cp03638j
          36507626
          61c253ab-87d1-4fc2-8d86-8f19439cadaa
          History

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