Determination of Missing Crystal Structures in the 1-Alkyl-3-methylimidazolium Hexafluorophosphate Series: Implications on Structure–Property Relationships

2013 ◽  
Vol 13 (12) ◽  
pp. 5383-5390 ◽  
Author(s):  
Takatsugu Endo ◽  
Hyuma Masu ◽  
Kozo Fujii ◽  
Takeshi Morita ◽  
Hiroko Seki ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Structure Property ◽  
Structure Property Relationships

Determination of structure-property relationships for 3-aminopropyltriethoxysilane films using x-ray reflectivity

2013 ◽  
Vol 28 (8) ◽  
pp. 1118-1128 ◽  
Author(s):  
Sandip U. Argekar ◽  
Terence L. Kirley ◽  
Dale W. Schaefer
Keyword(s):  
Structure Property ◽  
X Ray ◽  
Structure Property Relationships ◽  
Image Position

Abstract

The Thermal Transport Properties of Polymers

1977 ◽  
Vol 50 (3) ◽  
pp. 480-522 ◽  
Author(s):  
D. Hands
Keyword(s):  
Thermal Conductivity ◽  
Thermal Diffusivity ◽  
Heat Flow ◽  
Natural Rubber ◽  
Material Selection ◽  
Reliable Data ◽  
Large Scatter ◽  
Structure Property ◽  
Structure Property Relationships

Abstract Values of thermal diffusivity and thermal conductivity are needed for heat-flow calculations, for the determination of structure-property relationships, and for material selection and comparison. However, all aspects are hampered by a dearth of reliable data and anything more than a superficial glance at the literature is apt to be discouraging for the uninitiated. Hardly any thermal diffusivity data exist, and the reported values of thermal conductivity show very large scatter. The present state of confusion can be seen, for example, in Figures 1 and 2, which show the reported thermal conductivity values for polystyrene and gum natural rubber. Not only do the values differ at some temperatures by more than 100%, and in the case of rubber by almost 300%, but different trends are indicated throughout the temperature range. Discrepancies of this size cannot be due to sample variations, and they give some indication of the experimental difficulties associated with thermal property measurements.

Crystal structures and quantitative structure–property relationships of spirobipyrrolidinium and the oxygen-containing derivatives

2010 ◽  
Vol 984 (1-3) ◽  
pp. 300-306 ◽  
Author(s):  
Seiichiro Higashiya ◽  
Alexander S. Filatov ◽  
Christopher C. Wells ◽  
Manisha V. Rane-Fondacaro ◽  
Pradeep Haldar
Keyword(s):  
Crystal Structures ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships

scholarly journals Preparation and Single Crystal Structure Determination of the First Biobased Furan-Polydiacetylene Using Topochemical Polymerization

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 448 ◽  
Author(s):  
Yves L. Dory ◽  
Mia Caron ◽  
Vincent Olivier Duguay ◽  
Lucas Chicoine-Ouellet ◽  
Daniel Fortin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Geometrical Parameters ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Topochemical Polymerization ◽  
Structure Property Relationships ◽  
Self Assembling ◽  
The Ideal

Crystal structure elucidations of bio-based polymers provide invaluable data regarding structure–property relationships. In this work, we achieved synthesis and Single Crystal X-ray Diffraction (SCXRD) structural determination of a new furan-based polydiacetylene (PDA) derivative with carbamate (urethane) functionality. Firstly, diacetylene (DA) monomers were found to self-assemble in the crystalline state in such a way that the polymerization theoretically occurred in two different directions. Indeed, for both directions, geometrical parameters for the reactive alignment of DA are satisfied and closely related with the optimal geometrical parameters for DA topochemical polymerization (d(1) = 4.7–5.2 Å, d(2) ≤ 3.8 Å, θ ≈ 45°). However, within the axis of hydrogen bonds (HB), the self-assembling monomers display distances and angles (d(1) = 4.816 Å, d(2) = 3.822 Å, θ = 51°) that deviate more from the ideal values than those in the perpendicular direction (d(1) = 4.915Å, d(2) = 3.499Å, θ ≈ 45°). As expected from these observations, the thermal topochemical polymerization occurs in the direction perpendicular to the HB and the resulting PDA was characterized by SCXRD.

scholarly journals Thermodynamic Exploration of Xenon/krypton Separation Based on a High-Throughput Screening

2021 ◽  
Author(s):  
Emmanuel Ren ◽  
François-Xavier Coudert
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Ambient Pressure ◽  
Nanoporous Materials ◽  
Structure Property ◽  
Efficient Technology ◽  
Framework Materials ◽  
Structure Property Relationships ◽  
Energy Efficient Technology

<div> <div> <div> <p>Nanoporous framework materials are a promising class of materials for energy-efficient technology of xenon/krypton separation by physisorption. Many studies on Xe/Kr separation by adsorption have fo- cused on the determination of structure/property relationships, the description of theoretical limits of performance, and the identification of top-performing materials. Here, we provided a study based on high-throughput screening of the adsorption of Xe, Kr, and Xe/Kr mixtures in 12,020 experimental MOFs materials, in order to provide a better comprehension of the thermodynamics behind Xe/Kr separation in nanoporous materials and the microscopic origins of Xe/Kr selectivity at both low and ambient pressure. </p> </div> </div> </div>

Semi-maleate salts ofL- andDL-serinium: the first example of chiral and racemic serinium salts with the same composition and stoichiometry

2013 ◽  
Vol 69 (5) ◽  
pp. 517-521 ◽  
Author(s):  
Sergey G. Arkhipov ◽  
Boris A. Zakharov ◽  
Elena V. Boldyreva
Keyword(s):  
Amino Acid ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Maleic Acid ◽  
Organic Anion ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Temperature And Pressure ◽  
Hydroxy Groups

L-Serinium semi-maleate, (I), and DL-serinium semi-maleate, (II), both C3H8NO3+·C4H3O4−, provide the first example of chiral and racemic anhydrous serine salts with the same organic anion. A comparison of their crystal structures with each other, with the structures of the pure components (L-serine polymorphs, DL-serine and maleic acid) and with other amino acid maleates is important for understanding the formation of the crystal structures, their response to variations in temperature and pressure, and structure–property relationships. As in other known crystal structures of amino acid maleates, there are no direct links between the semi-maleate anions in the two new structures. The serinium cations have different conformations in (I) and (II). In (I), they are linked into infinite chainsviahydrogen bonds between carboxylic acid and hydroxy groups. In (II), there are no such chains formed by the serinium cations. In both (I) and (II), there areC22(12) chains consisting of alternating semi-maleate anions and serinium cations. Two types of such chains are present in (I) and (II), termedC22(12) andC22(12)′. In (I), these chains, lying in the same plane, are further linked to each otherviahydrogen bonds, whereas in (II) they are not.

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