Atomistic Structure Generation and Gas Adsorption Simulations of Microporous Polymer Networks

Abbott, Lauren J.; Colina, Coray M.

doi:10.1021/ma200303p

Cited by 87 publications

(73 citation statements)

References 24 publications

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“…As a result, of the several hundred recent papers on porous organic polymers (27), only a handful give extended structural models. Automated computational tools that can grow amorphous structures in silico offer a way forward (28,29). Even for crystalline porous solids, our capacity for de novo design of function is still limited.…”

Section: Modular Design Of Functionmentioning

confidence: 99%

Function-led design of new porous materials

Slater

Cooper

2015

Science

1,378

918

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Porous solids are important as membranes, adsorbents, catalysts, and in other chemical applications. But for these materials to find greater use at an industrial scale, it is necessary to optimize multiple functions in addition to pore structure and surface area, such as stability, sorption kinetics, processability, mechanical properties, and thermal properties. Several different classes of porous solids exist, and there is no one-size-fits-all solution; it can therefore be challenging to choose the right type of porous material for a given job. Computational prediction of structure and properties has growing potential to complement experiment to identify the best porous materials for specific applications.

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Section: Modular Design Of Functionmentioning

confidence: 99%

Function-led design of new porous materials

Slater

Cooper

2015

Science

1,378

918

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“…Many researchers have attempted to predict glass-transition temperature (T g ) and mechanical properties of thermosetting resin [5][6][7][8][9][10][11]. Fan et al accurately predicted the T g of an epoxy resin using MD simulation [12].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of crosslinked epoxy resins: Curing and mechanical properties

Okabe

Oya

Tanabe

et al. 2016

European Polymer Journal

105

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We performed molecular dynamics (MD) simulation that includes multidisciplinary characteristics from synthesis to mechanical properties of epoxy resin. First, to reproduce the actual chemical reaction between matrix and curing agents, we conducted curing simulation wherein the activation energy and heat of formation are considered for the chemical reaction. Subsequently, we performed MD simulations using cross-linked structure obtained from curing simulation to derive density and Young's modulus. Results indicated that crosslinked structures involving both activation energy and heat of formation could reproduce experiment results that are evaluated using differential scanning calorimetry (DSC) measurements and mechanical tests. The simulated results imply that electrostatic interaction plays an important role in Young's modulus. The density of the hydrogen bond between the oxygen of the hydroxyl group and the hydrogen atom is a key factor for the difference in Young's modulus for each base resin. These findings confirm that MD simulation is a potential alternative to experiments for the appropriate material selection of epoxy resin.

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“…In instances where rubbery or crystalline polymers are used, other methods are more appropriate for describing their suitability as an adsorbent (Mermari et al 2010). Many algorithms have been developed to pack porous polymers into a simulation box in a way that realistically captures their morphology (Heuchel et al 2008;Trewin et al 2008;Abbott and Colina 2011;Fang et al 2010;Larsen et al 2011). This geometric method has been successfully applied to these packed models to produce surface areas that closely match BET surface areas from experiment.…”

Section: Discussionmentioning

confidence: 99%

Single Polymer Chain Surface Area as a Descriptor for Rapid Screening of Microporous Polymers for Gas Adsorption

Leay

Siperstein

2013

Adsorption Science & Technology

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The presented work shows that a qualitative assessment of the trends in surface area in a given microporous polymer family can be obtained by analyzing the properties of a single polymer chain. We analyzed the properties of polymers of intrinsic microporosity (PIMs) that contain imide groups (known as PIM-PIs) and obtained the surface area of available PIM-PIs and proposed some hypothetical structures that can result in higher surface areas and potentially more favourable properties for adsorption. The advantage of the proposed method is that it allows for a rapid screening of potential monomers avoiding the need to perform computationally expensive calculations.

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Atomistic Structure Generation and Gas Adsorption Simulations of Microporous Polymer Networks

Cited by 87 publications

References 24 publications

Function-led design of new porous materials

Function-led design of new porous materials

Molecular dynamics simulation of crosslinked epoxy resins: Curing and mechanical properties

Single Polymer Chain Surface Area as a Descriptor for Rapid Screening of Microporous Polymers for Gas Adsorption

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