scholarly journals Phase transformation in two-dimensional covalent organic frameworks under compressive loading

2018 ◽  
Vol 20 (46) ◽  
pp. 29462-29471 ◽  
Author(s):  
Jin Zhang
Keyword(s):  
Phase Transformation ◽  
Material Properties ◽  
Compressive Loading ◽  
Two Dimensional ◽  
Covalent Organic Frameworks

We report a novel phase transformation in 2D COFs under compression, which greatly alters the material properties of 2D COFs.

An Efficient 2-D Finite Element Procedure for Isothermal Phase Changes

1990 ◽  
Vol 112 (4) ◽  
pp. 352-360 ◽  
Author(s):  
S. Chandrasekar ◽  
S. Wang ◽  
H. T. Y. Yang
Keyword(s):  
Finite Element ◽  
Phase Transformation ◽  
Material Properties ◽  
Thermal Stresses ◽  
Phase Changes ◽  
Transient Temperature ◽  
Two Dimensional ◽  
Transient Temperature Distribution ◽  
Finite Element Procedure ◽  
Transformation Problems

An efficient finite element procedure is developed for the temperature and stress analyses of two-dimensional isothermal phase transformation problems such as solidification, melting, and solid-to-solid transformations, etc. This procedure uses adaptive remeshing along the element boundaries to track the discontinuities in the temperature gradient, the enthalpy, and the material properties, which exists across the phase transformation interface. The thermal stresses and the transient temperature distribution developed during solidification are calculated using this for several example problems. They are compared with the numerical and analytical solutions obtained for these problems by earlier investigators in order to demonstrate the efficiency and accuracy of this method, for the analysis of solidification problems, as well as its limitations.

Seeded Growth of Single-Crystal Two-Dimensional Covalent Organic Frameworks

2017 ◽  
Author(s):  
Austin M. Evans ◽  
Lucas R. Parent ◽  
Nathan C. Flanders ◽  
Ryan P. Bisbey ◽  
Edon Vitaku ◽  
...  
Keyword(s):  
Molecular Transport ◽  
Controlled Synthesis ◽  
Two Dimensional ◽  
Covalent Organic Frameworks ◽  
Seeded Growth ◽  
Covalent Bonds ◽  
Crystalline Materials ◽  
Step Procedure ◽  
Structures And Properties ◽  
2D Polymer

<div> <div> <div> <p>Polymerizing monomers into periodic two-dimensional (2D) networks provides structurally precise, atomically thin macromolecular sheets linked by robust, covalent bonds. These materials exhibit desirable mechanical, optoelectrotronic, and molecular transport properties derived from their designed structure and permanent porosity. 2D covalent organic frameworks (COFs) offer broad monomer scope, but are generally isolated as polycrystalline, insoluble powders with limited processability. Here we overcome this limitation by controlling 2D COF formation using a two- step procedure. In the first step, 2D COF nanoparticle seeds are prepared with approximate diameters of 30 nm. Next, monomers are slowly added to suppress new nucleation while promoting epitaxial growth on the existing seeds to sizes of several microns. The resulting COF nanoparticles are of exceptional and unprecedented quality, isolated as single crystalline materials with micron-scale domain sizes. These findings advance the controlled synthesis of 2D layered COFs and will enable a broad exploration of synthetic 2D polymer structures and properties. </p> </div> </div> </div>

Seeded Growth of Single-Crystal Two-Dimensional Covalent Organic Frameworks

2017 ◽  
Author(s):  
Austin M. Evans ◽  
Lucas R. Parent ◽  
Nathan C. Flanders ◽  
Ryan P. Bisbey ◽  
Edon Vitaku ◽  
...  
Keyword(s):  
Molecular Transport ◽  
Controlled Synthesis ◽  
Two Dimensional ◽  
Covalent Organic Frameworks ◽  
Seeded Growth ◽  
Covalent Bonds ◽  
Crystalline Materials ◽  
Step Procedure ◽  
Structures And Properties ◽  
2D Polymer

<div> <div> <div> <p>Polymerizing monomers into periodic two-dimensional (2D) networks provides structurally precise, atomically thin macromolecular sheets linked by robust, covalent bonds. These materials exhibit desirable mechanical, optoelectrotronic, and molecular transport properties derived from their designed structure and permanent porosity. 2D covalent organic frameworks (COFs) offer broad monomer scope, but are generally isolated as polycrystalline, insoluble powders with limited processability. Here we overcome this limitation by controlling 2D COF formation using a two- step procedure. In the first step, 2D COF nanoparticle seeds are prepared with approximate diameters of 30 nm. Next, monomers are slowly added to suppress new nucleation while promoting epitaxial growth on the existing seeds to sizes of several microns. The resulting COF nanoparticles are of exceptional and unprecedented quality, isolated as single crystalline materials with micron-scale domain sizes. These findings advance the controlled synthesis of 2D layered COFs and will enable a broad exploration of synthetic 2D polymer structures and properties. </p> </div> </div> </div>

Pathway Complexity in the Stacking of Imine-linked Macrocycles Related to Two-Dimensional Covalent Organic Frameworks

2019 ◽  
Author(s):  
Shiwei Wang ◽  
Anton Chavez ◽  
Simil Thomas ◽  
Hong Li ◽  
Nathan C. Flanders ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
Structural Similarity ◽  
Discrete Models ◽  
Side Chains ◽  
Two Dimensional ◽  
Assembly Process ◽  
Covalent Organic Frameworks ◽  
Electron Systems ◽  
Monomer Structure ◽  
Kinetic Traps

This work reports on the assembly of imine-linked macrocycles that serve as models of two-dimensional covalent organic frameworks (2D COFs). Interlayer interactions play an important role in the formation of 2D COFs, yet the effect of monomer structure on COF formation, crystallinity, and susceptibility to exfoliation are not well understood. For example, monomers with both electron-rich and electron-poor π-electron systems have been proposed to strengthen interlayer inter-actions and improve crystallinity. Here we probe these effects by studying the stacking behavior of imine-linked macrocycles that represent discrete models of 2D COFs. <div><br></div><div>Specifically, macrocycles based on terephthaldehyde (PDA) or 2,5-dimethoxyterephthaldehyde (DMPDA) stack upon cooling molecularly dissolved solutions. Both macrocycles assemble cooperatively with similar ΔHe values of -97 kJ/mol and -101 kJ/mol, respectively, although the DMPDA macrocycle assembly process showed a more straightforward temperature dependence. Circular dichroism spectroscopy performed on macrocycles bearing chiral side chains revealed a helix reversion process for the PDA macrocycles that was not observed for the DMPDA macrocycles. <br></div><div><br></div><div>Given the structural similarity of these monomers, these findings demonstrate that the stacking processes associated with nanotubes derived from these macrocycles, as well as for the corresponding COFs, are complex and susceptible to kinetic traps, casting doubt on the relevance of thermodynamic arguments for improving materials quality. <br></div>

Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

2019 ◽  
Author(s):  
Simil Thomas ◽  
Hong Li ◽  
Raghunath R. Dasari ◽  
Austin Evans ◽  
William Dichtel ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Polymer Networks ◽  
Two Dimensional ◽  
Covalent Organic Frameworks ◽  
X Ray Diffraction ◽  
Zinc Porphyrin ◽  
Design And Synthesis ◽  
Predicted Values

<p>We have considered three two-dimensional (2D) π-conjugated polymer networks (i.e., covalent organic frameworks, COFs) materials based on pyrene, porphyrin, and zinc-porphyrin cores connected <i>via</i> diacetylenic linkers. Their electronic structures, investigated at the density functional theory global-hybrid level, are indicative of valence and conduction bands that have large widths, ranging between 1 and 2 eV. Using a molecular approach to derive the electronic couplings between adjacent core units and the electron-vibration couplings, the three π-conjugated 2D COFs are predicted to have ambipolar charge-transport characteristics with electron and hole mobilities in the range of 65-95 cm<sup>2</sup>V<sup>-1</sup>s<sup>-1</sup>. Such predicted values rank these 2D COFs among the highest-mobility organic semiconductors. In addition, we have synthesized the zinc-porphyrin based 2D COF and carried out structural characterization via powder X-ray diffraction and surface area analysis, which demonstrates the feasability of these electroactive networks.</p>

Thermally conductive ultra-low-k dielectric layers based on two-dimensional covalent organic frameworks

2021 ◽  
Author(s):  
Austin M. Evans ◽  
Ashutosh Giri ◽  
Vinod K. Sangwan ◽  
Sangni Xun ◽  
Matthew Bartnof ◽  
...  
Keyword(s):  
Two Dimensional ◽  
Covalent Organic Frameworks ◽  
Dielectric Layers ◽  
Thermally Conductive ◽  
Low K

scholarly journals A methodology for hygrothermal modelling of imperfect masonry interfaces

2021 ◽  
pp. 174425912198938
Author(s):  
Michael Gutland ◽  
Scott Bucking ◽  
Mario Santana Quintero
Keyword(s):  
Boundary Conditions ◽  
Material Properties ◽  
Structural Integrity ◽  
Bulk Material ◽  
Weather Conditions ◽  
Masonry Wall ◽  
Two Dimensional ◽  
Liquid Transport ◽  
Imperfect Contact ◽  
Moisture Contents

Hygrothermal models are important tools for assessing the risk of moisture-related decay mechanisms which can compromise structural integrity, loss of architectural features and material. There are several sources of uncertainty when modelling masonry, related to material properties, boundary conditions, quality of construction and two-dimensional interactions between mortar and unit. This paper examines the uncertainty at the mortar-unit interface with imperfections such as hairline cracks or imperfect contact conditions. These imperfections will alter the rate of liquid transport into and out of the wall and impede the liquid transport between mortar and masonry unit. This means that the effective liquid transport of the wall system will be different then if only properties of the bulk material were modelled. A detailed methodology for modelling this interface as a fracture is presented including definition of material properties for the fracture. The modelling methodology considers the combined effect of both the interface resistance across the mortar-unit interface and increase liquid transport in parallel to the interface, and is generalisable to various combinations of materials, geometries and fracture apertures. Two-dimensional DELPHIN models of a clay brick/cement-mortar masonry wall were created to simulate this interaction. The models were exposed to different boundary conditions to simulate wetting, drying and natural cyclic weather conditions. The results of these simulations were compared to a baseline model where the fracture model was not included. The presence of fractures increased the rate of absorption in the wetting phase and an increased rate of desorption in the drying phase. Under cyclic conditions, the result was higher peak moisture contents after rain events compared to baseline and lower moisture contents after long periods of drying. This demonstrated that detailed modelling of imperfections at the mortar-unit interface can have a definitive influence on results and conclusions from hygrothermal simulations.

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