Modeling Amorphous Microporous Polymers for CO2 Capture and Separations

G Kupgan, LJ Abbott, KE Hart, CM Colina - Chemical reviews, 2018 - ACS Publications
This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …

The order–disorder conundrum: a trade-off between crystalline and amorphous porous organic polymers for task-specific applications

A Giri, Y Khakre, G Shreeraj, TK Dutta… - Journal of Materials …, 2022 - pubs.rsc.org
Porous organic polymers (POPs) have received increasing attention due to their properties,
such as permanent porosity with tunable pore size, robust structure, high surface area, and …

Bioinspired hierarchical porous membrane for efficient uranium extraction from seawater

L Yang, H Xiao, Y Qian, X Zhao, XY Kong, P Liu… - Nature …, 2022 - nature.com
The oceans offer a virtually infinite source of uranium and could sustain nuclear power
technology in terms of fuel supply. However, the current processes to extract uranium from …

Modeling and simulations of polymers: a roadmap

TE Gartner III, A Jayaraman - Macromolecules, 2019 - ACS Publications
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

Polymer ultrapermeability from the inefficient packing of 2D chains

I Rose, CG Bezzu, M Carta, B Comesaña-Gándara… - Nature materials, 2017 - nature.com
The promise of ultrapermeable polymers, such as poly (trimethylsilylpropyne)(PTMSP), for
reducing the size and increasing the efficiency of membranes for gas separations remains …

Dual-phase microporous polymer nanofilms by interfacial polymerization for ultrafast molecular separation

TH Lee, M Balcik, WN Wu, I Pinnau, ZP Smith - Science Advances, 2024 - science.org
Fine-tuning microporosity in polymers with a scalable method has great potential for energy-
efficient molecular separations. Here, we report a dual-phase molecular engineering …

Experimental and computational studies of choline chloride-based deep eutectic solvents

SL Perkins, P Painter, CM Colina - Journal of Chemical & …, 2014 - ACS Publications
Choline-chloride based deep eutectic solvents (DES) have been used for several different
applications (eg, solubility, electrochemistry, and purifications) due to their relative …

Macroscopic behavior and kinetic mechanism of ammonium dihydrogen phosphate for suppressing polyethylene dust deflagration

X Yu, X Meng, J Chen, Y Zhu, Y Li, Z Qin, J Ding… - Chemical Engineering …, 2024 - Elsevier
In this paper, the inhibition effect of ammonium dihydrogen phosphate (NH 4 H 2 PO 4) on
the deflagration of polyethylene dust (C 100 H 202) is studied by combining experimental …

Understanding the origins of metal–organic framework/polymer compatibility

R Semino, JC Moreton, NA Ramsahye, SM Cohen… - Chemical …, 2018 - pubs.rsc.org
The microscopic interfacial structures for a series of metal–organic framework/polymer
composites consisting of the Zr-based UiO-66 coupled with different polymers are …

NLDFT pore size distribution in amorphous microporous materials

G Kupgan, TP Liyana-Arachchi, CM Colina - Langmuir, 2017 - ACS Publications
The pore size distribution (PSD) is one of the most important properties when characterizing
and designing materials for gas storage and separation applications. Experimentally, one of …