Polymatic: a generalized simulated polymerization algorithm for amorphous polymers

Abbott, Lauren J.; Hart, Kyle E.; Colina, Coray M.

doi:10.1007/s00214-013-1334-z

Cited by 239 publications

(317 citation statements)

References 87 publications

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“…For the generation of amorphous polymer models, we used Polymatic 47 , the simulated polymerisation algorithm by Colina and coworkers 52 . Polymatic was originally developed for amorphous network polymers, including PIM-1 52 , sulfonated PIMs 53 , cross-linked polymers 54 , and CMPs 55 .…”

Section: Molecular Simulationmentioning

confidence: 99%

“…Polymatic was originally developed for amorphous network polymers, including PIM-1 52 , sulfonated PIMs 53 , cross-linked polymers 54 , and CMPs 55 . We generated 5 models for each of the four polyarylate polymer models, PAR-BHPF, PAR-TTSBI, PAR-DHAQ, and PAR-RES.…”

Section: Molecular Simulationmentioning

confidence: 99%

“…The reactive end groups were the carbons of the carbonyls on the TMC and the oxygens of the alcohol molecules. The final polymerised structures were then annealed through a 21-step MD equilibration, with the protocol as detailed in the original publication of Colina et al 52 . The LAMMPS package (http://lammps.sandia.gov) 58 was used throughout, both for the polymerisation algorithm and the 21-step relaxation procedure described by Colina et al 52 .…”

Section: Molecular Simulationmentioning

confidence: 99%

“…The final polymerised structures were then annealed through a 21-step MD equilibration, with the protocol as detailed in the original publication of Colina et al 52 . The LAMMPS package (http://lammps.sandia.gov) 58 was used throughout, both for the polymerisation algorithm and the 21-step relaxation procedure described by Colina et al 52 . For any unreacted end groups after polymerisation, we terminated them appropriately, with carboxylic acid end groups for TMC and -OH end groups for the alcohol.…”

Section: Molecular Simulationmentioning

confidence: 99%

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Polymer nanofilms with enhanced microporosity by interfacial polymerization

et al. 2016

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Highly permeable and selective membranes are desirable for energy-efficient gas and liquid separations.Microporous organic polymers have attracted significant attention in this respect owing to their high porosity, permeability, and molecular selectivity. However, it remains challenging to fabricate selective polymer membranes with controlled microporosity which are stable in solvents. Here we report a new approach to designing crosslinked, rigid polymer nanofilms with enhanced microporosity by manipulating the molecular structure. Ultra-thin polyarylate nanofilms with thickness down to 20 nm were formed in-situ by interfacial polymerisation. Enhanced microporosity and higher interconnectivity of intermolecular network voids, as rationalised by molecular simulations, are achieved by utilising contorted monomers for the interfacial polymerisation. Composite membranes comprising polyarylate nanofilms with enhanced microporosity fabricated in-situ on crosslinked polyimide ultrafiltration membranes show outstanding separation performance in organic solvents, with up to two orders of magnitude higher solvent permeance than membranes fabricated with nanofilms made from noncontorted planar monomers.Conventional gas and liquid separation processes such as evaporation and distillation are widely used in the oil and gas, energy, chemical, and pharmaceutical industries, but are energy-intensive. An alternative to these processes is membrane separation technology, which typically consumes an order of magnitude less energy. To enable wider deployment of membrane technology, highly permeable membranes are required to process large volumes of gas or solvent using a viable membrane area over a feasible timeframe 1-2 . There are two main strategies being followed to this end. One is to design the polymer structure at the molecular level so as to provide greater interconnected microporosity 3-10 , whilst a second approach is to reduce the thickness of the separating layer to nanometre scale [11][12][13][14][15][16] .Microporous organic materials with well-defined pore structure are excellent candidates for highly permeable and selective membranes 1 , such as metal-organic frameworks (MOFs) and porous coordination polymers (PCPs) [17][18] , covalent organic frameworks (COFs) [19][20] , and porous organic cages 2 (POCs) [21][22][23] . However, the fabrication of these crystalline solids to form defect-free membranes is technically challenging. Recent significant progress includes fabrication of MOFs to form selective membranes by secondary crystal growth 24 , assembly of MOF nanosheets 15 , interfacial synthesis 25 , or mixed matrix membranes 10,26 . By contrast, industrial membranes are dominated by solution processing of polymers and interfacial polymerisation, for example in producing polyamide desalination membranes. Notable examples of microporous polymers are polymers of intrinsic microporosity (PIMs) [6][7][27][28][29][30][31] . Owing to the shape and rigidity of the component monomers, the polymer chains have contorted, ri...

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Section: Molecular Simulationmentioning

confidence: 99%

Section: Molecular Simulationmentioning

confidence: 99%

Section: Molecular Simulationmentioning

confidence: 99%

Section: Molecular Simulationmentioning

confidence: 99%

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Polymer nanofilms with enhanced microporosity by interfacial polymerization

et al. 2016

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“…However, for more complex structures, extensive molecular dynamics simulations are employed. 55 By changing atomic positions of an initial configuration by a stochastic procedure, reverse Monte Carlo uses the Metropolis algorithm 27 to test changes to the configuration on the basis of agreement between a simulated property and an experimental target, which is often density. These methods have been applied to discrete molecular carbon plates, in which the resulting systems serve as a model of extended carbon structures.…”

Section: Amorphous Phasementioning

confidence: 99%

Application of computational methods to the design and characterisation of porous molecular materials

et al. 2017

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Composed from discete units, porous molecular materials (PMMs) possess unique properties not observed for conventional, extended, solids, such as solution processibility and permanent porosity in the liquid phase. However, identifying the origin of porosity is not a trivial process, especially for amorphous or liquid phases. Furthermore, the assembly of molecular components is typically governed by a subtle balance of weak intermolecular forces that makes structure prediction challenging. Accordingly, in this review we canvass the crucial role of molecular simulations in the characterisation and design of PMMs. We will outline strategies for modelling porosity in crystalline, amorphous and liquid phases and also describe the state-of-the-art methods used for high-throughput screening of large datasets to identify materials that exhibit novel performance characteristics.

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Efficient, Selective, and Reversible SO₂ Capture with Highly Crosslinked Ionic Microgels via a Selective Swelling Mechanism

Xia

Chen

Suo

et al. 2018

Adv Funct Materials

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SO2 capture through physisorption is a promising environmental benign technology to eliminate the emission of SO2. However, designing an efficient adsorption material with high capacity and selectivity of SO2 as well as excellent reversibility remains challenging. Here, a class of highly crosslinked nonporous poly(ionic liquid)s (PILs) xerogels is prepared with high ionic density by photopolymerization of Gemini IL monomers and a microfluidic technology is further explored to prepare the corresponding monodisperse PIL microgels with uniform and controllable sizes at the diameter range from 43 to 250 µm. This kind of novel dense nonporous ionic xerogels/microgels completely exclude the adsorption of common gases (CO2, CH4, etc.), but exhibit very high SO2 adsorption capacity (498 mg g−1) via selective swelling mechanism. Unprecedented SO2/CO2 and SO2/CH4 uptake selectivities with the value up to 614 and 1992, respectively, are achieved. The selective swelling mechanism is validated by optical microscope and differential scanning calorimetry measurements. More importantly, these kinds of xerogels show excellent reversibility in adsorption–desorption cycles. Column breakthrough experiments confirm the excellent performance of these PIL xerogels in SO2 capture. This work demonstrates that designing a nonporous material that has specific swelling interactions with certain molecules can be an effective strategy for realizing extremely high selectivity.

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Polymatic: a generalized simulated polymerization algorithm for amorphous polymers

Cited by 239 publications

References 87 publications

Polymer nanofilms with enhanced microporosity by interfacial polymerization

Polymer nanofilms with enhanced microporosity by interfacial polymerization

Application of computational methods to the design and characterisation of porous molecular materials

Efficient, Selective, and Reversible SO₂ Capture with Highly Crosslinked Ionic Microgels via a Selective Swelling Mechanism

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Polymatic: a generalized simulated polymerization algorithm for amorphous polymers

Cited by 239 publications

References 87 publications

Polymer nanofilms with enhanced microporosity by interfacial polymerization

Polymer nanofilms with enhanced microporosity by interfacial polymerization

Application of computational methods to the design and characterisation of porous molecular materials

Efficient, Selective, and Reversible SO2 Capture with Highly Crosslinked Ionic Microgels via a Selective Swelling Mechanism

Contact Info

Product

Resources

About

Efficient, Selective, and Reversible SO₂ Capture with Highly Crosslinked Ionic Microgels via a Selective Swelling Mechanism