Organic Molecular Crystals: From Non-Porous Structure to Potential Porous Structure Controlled by Reaction Temperature

2014 ◽  
Vol 67 (11) ◽  
pp. 1675
Author(s):  
Xiao-Liu Wu ◽  
Ming-Biao Luo ◽  
Jian-Qiang Li ◽  
Yan Zhu ◽  
Feng Luo
Keyword(s):  
Porous Structure ◽  
Reaction Temperature ◽  
Organic Molecules ◽  
Molecular Crystals ◽  
Organic Crystals ◽  
Structural Studies ◽  
Microporous Structure ◽  
Organic Molecular Crystals

Reported here are two novel organic crystals, L 1 and L·(DMF)1.5 2 (DMF = (CH3)2NCHO), showing non-porous and microporous structure, where the formations can be precisely controlled by varying the reaction temperature. The reason for this exciting discovery could be directly related to the various degrees of distortion in the organic molecules as observed in 1 and 2, where detailed structural studies were carried out.

scholarly journals Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

2016 ◽  
Vol 18 (23) ◽  
pp. 15828-15837 ◽  
Author(s):  
Jonas Nyman ◽  
Orla Sheehan Pundyke ◽  
Graeme M. Day
Keyword(s):  
Free Energy ◽  
Force Fields ◽  
Molecular Crystals ◽  
Lattice Energy ◽  
Organic Crystals ◽  
Organic Molecular Crystals ◽  
Energy Modelling

We assess a series of atom–atom force fields for lattice energy and free energy modelling of molecular organic crystals.

Anisotropy in the mechanical properties of organic crystals: temperature dependence

RSC Advances ◽  
2015 ◽  
Vol 5 (79) ◽  
pp. 64156-64162 ◽  
Author(s):  
Reda M. Mohamed ◽  
Manish Kumar Mishra ◽  
Laila M. AL-Harbi ◽  
Mohammed S. Al-Ghamdi ◽  
Upadrasta Ramamurty
Keyword(s):  
Mechanical Properties ◽  
Mechanical Behavior ◽  
Temperature Dependence ◽  
Molecular Crystals ◽  
Behavior Changes ◽  
Organic Crystals ◽  
Temperature Range ◽  
Organic Molecular Crystals ◽  
Nanoindentation Technique

Nanoindentation technique was employed on organic molecular crystals to investigate how the anisotropy in the mechanical behavior changes within the temperature range of 283 to 343 K.

scholarly journals Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals

2016 ◽  
Vol 18 (44) ◽  
pp. 30313-30322 ◽  
Author(s):  
Ian J. Nessler ◽  
Jacob M. Litman ◽  
Michael J. Schnieders
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Molecular Crystals ◽  
Organic Crystals ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Field Approach ◽  
Organic Molecular Crystals ◽  
Engineering Sciences ◽  
Chemical Material

First principles prediction of the structure, thermodynamics and solubility of organic molecular crystals, which play a central role in chemical, material, pharmaceutical and engineering sciences, challenges both potential energy functions and sampling methodologies.

Porous Structure and Transport Properties of a Carbonized Phenolic Resin

1995 ◽  
Vol 60 (2) ◽  
pp. 172-187 ◽  
Author(s):  
Pavel Fott ◽  
František Kolář ◽  
Zuzana Weishauptová
Keyword(s):  
Porous Structure ◽  
Transport Properties ◽  
Phenolic Resin ◽  
Arrhenius Equation ◽  
Mercury Porosimetry ◽  
Micropore Volume ◽  
Microporous Structure ◽  
Wetting And Drying ◽  
Phenolic Resins ◽  
Kinetics Of

On carbonizing phenolic resins, the development of porous structure takes place which influences the transport properties of carbonized materials. To give a true picture of this effect, specimens in the shape of plates were prepared and carbonized at various temperatures. The carbonizates obtained were studied by adsorption methods, electron microscopy, and mercury porosimetry. Diffusivities were evaluated in terms of measuring the kinetics of wetting and drying. It was found out that the porous structure of specimens in different stages of carbonization is formed mostly by micropores whose volumes were within 0.06 to 0.22 cm3/g. The maximum micropore volume is reached at the temperature of 750 °C. The dependence of diffusivity on the carbonization temperature is nearly constant at first, begins to increase in the vicinity of 400 °C, and at 600 °C attains its maximum. The experimental results reached are in agreement with the conception of the development and gradual closing of the microporous structure in the course of carbonization. The dependence of diffusivity on temperature can be expressed by the Arrhenius equation. In this connection, two possible models of mass transport were discussed.

Solid state amorphization of organic molecular crystals using a vibrating mill

1995 ◽  
Vol 94 (12) ◽  
pp. 1013-1018 ◽  
Author(s):  
Itaru Tsukushi ◽  
Osamu Yamamuro ◽  
Takasuke Matsuo
Keyword(s):  
Solid State ◽  
Molecular Crystals ◽  
Organic Molecular Crystals ◽  
State Amorphization

scholarly journals Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals

2021 ◽  
Vol 125 (4) ◽  
pp. 1012-1024
Author(s):  
Miguel Rivera ◽  
Ljiljana Stojanović ◽  
Rachel Crespo-Otero
Keyword(s):  
Molecular Crystals ◽  
Conical Intersections ◽  
Organic Molecular Crystals

scholarly journals Computer Analysis of the Effect of Activation Temperature on the Microporous Structure Development of Activated Carbon Derived from Common Polypody

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 2951
Author(s):  
Mirosław Kwiatkowski ◽  
Jarosław Serafin ◽  
Andy M. Booth ◽  
Beata Michalkiewicz
Keyword(s):  
Activated Carbon ◽  
Porous Structure ◽  
Computer Analysis ◽  
Density Functional ◽  
Activated Carbons ◽  
Chemical Activation ◽  
Geometrical Parameters ◽  
Activation Process ◽  
Microporous Structure ◽  
Activation Temperature

This paper presents the results of a computer analysis of the effect of activation process temperature on the development of the microporous structure of activated carbon derived from the leaves of common polypody (Polypodium vulgare) via chemical activation with phosphoric acid (H3PO4) at activation temperatures of 700, 800, and 900 °C. An unconventional approach to porous structure analysis, using the new numerical clustering-based adsorption analysis (LBET) method together with the implemented unique gas state equation, was used in this study. The LBET method is based on unique mathematical models that take into account, in addition to surface heterogeneity, the possibility of molecule clusters branching and the geometric and energy limitations of adsorbate cluster formation. It enabled us to determine a set of parameters comprehensively and reliably describing the porous structure of carbon material on the basis of the determined adsorption isotherm. Porous structure analyses using the LBET method were based on nitrogen (N2), carbon dioxide (CO2), and methane (CH4) adsorption isotherms determined for individual activated carbon. The analyses carried out showed the highest CO2 adsorption capacity for activated carbon obtained was at an activation temperature of 900 °C, a value only slightly higher than that obtained for activated carbon prepared at 700 °C, but the values of geometrical parameters determined for these activated carbons showed significant differences. The results of the analyses obtained with the LBET method were also compared with the results of iodine number analysis and the results obtained with the Brunauer–Emmett–Teller (BET), Dubinin–Radushkevich (DR), and quenched solid density functional theory (QSDFT) methods, demonstrating their complementarity.

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