In silico design of microporous polymers for chemical separations and storage

Anstine, Dylan M.; Sholl, David S.; Siepmann, J. Ilja; Snurr, Randall Q.; Aspuru‐Guzik, Alán; Colina, Coray M.

doi:10.1016/j.coche.2022.100795

Cited by 8 publications

(6 citation statements)

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“…Redundancy and noise are difficult to address, especially when predicting or analyzing new materials aiming for multiproperty design. [21] In polymer sciences, it has mainly been applied in the study of perovskites and organic solar cells, [22][23][24][25] in the designing of microporous polymers, [26] high thermal conductivity, [27] and, more importantly for this work, light-driven heterogeneous catalysis [28] Despite the attractiveness of this approach, not many works are entirely devoted to polymeric catalysts or photocatalytic hybrid systems. Here, we will present some of the latest works on the topic, which address the designing and understanding of polymeric hybrid systems toward catalytic and photocatalytic applications.…”

Section: Emerging Methods-mlmentioning

confidence: 99%

Perspectives and Current Trends on Hybrid Nanocomposite Materials for Photocatalytic Applications

2023

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Photocatalysis can be understood as the acceleration of chemical reactions by incident light, especially when the catalyst is photoactive. These reactions are unachievable or very difficult without photoactivation. Photocatalysis could find applications in a wide range of fields such as renewable energy (water splitting, CO 2 reduction, solar fuel production) and environmental (water treatment by removing pharmaceutic and pesticides contaminant, for instance, and improving air quality by reducing volatile organic compounds [VOCs]). [1] The advance in the photocatalysis field is driven by developing novel, innovative materials that mainly allow light absorption and efficient charge separation. [2] The most developed photocatalysts are inorganic semiconductors such as metal oxides (such as ZnO, TiO 2 , WO 3 , SnO 2 , and CuO) [3,4] and chalcogenides (ZnS, CuS, CdS, Sb 2 S 3 , Cu 2 SnS 3 , and Cu 2 SnSe 3 ). [5,6] In order to enhance the performance of these semiconductor catalysts, different strategies were investigated to reduce the recombination of photogenerated electron-hole pairs and to extend the absorption edge of these catalysts to the visible region of sunlight: 1) tuning of the morphologies, 2) doping to tune the bandgap, 3) junction between several semiconductor materials, [7,8] and 4) combining with metallic and plasmonic nanomaterials (Cu, Pt, Au, Pd). [9,10] An alternative approach to increase the efficiency of these photocatalysts is the design of organic-inorganic hybrid materials. Two classes of hybrid materials were largely investigated: 1) small molecules such as dyes and molecular catalysts known for their sensitizing and photocatalytic properties, and 2) organic macromolecules or polymers are known for tuning the properties of the semiconductor. These polymers also act as a protective layer, tuning the composites' hydrophobicity/hydrophilicity or lipophilicity. Moreover, they could also provide additional photocatalytic, electron transferring, and conductive properties.Different types of polymers were investigated in the literature, such as polydopamine (PDA), polyaniline (PANI), polythiophene, poly(3-hexilthiophene) (P3HT), polyphenylenevinylenes (PPVs), poly(3,4-ethelenedioxythiophene) (PEDOT), chitosan (CS), poly(pyrrole) (PPy), polyvinyl alcohol (PVA), covalent organic polymer (COP), and covalent organic frameworks (COFs). [11] Two of the most well-established aforementioned conductive polymers are CS and PANI. Despite more than a century of ongoing research, these polymers continue to have a large and highimpact on the literature, as shown by the constantly growing research works published each year. This ever-increasing attention is primarily attributed to the extensive application of both

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Section: Emerging Methods-mlmentioning

confidence: 99%

Perspectives and Current Trends on Hybrid Nanocomposite Materials for Photocatalytic Applications

2023

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“…Atomistic molecular simulations of adsorption in polymeric materials are a powerful approach to explore a wide range of thermodynamic state points that may be difficult or expensive to assess experimentally. , It is crucial to consider the impact of structural rearrangement and swelling on polymer functionality when studying adsorbates with high species uptake. ,, Adsorption at high relative pressures has been studied in several works. ,,− Ricci et al used an MD method to report that varying the CO 2 adsorption temperature by 100 K in atactic polystyrene had a significant effect on adsorbate diffusion, structure factor profiles, and polymer dynamics . Iterative-pressure MD simulations have been utilized to study CO 2 -induced hysteresis in polyimides for pressures upward of 60 bar .…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Temperature Effects in Flexible Adsorption Processes for Amorphous Microporous Polymers

2022

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A collection of atomistic molecular simulations is reported that illustrate the impact of adsorption temperature on species uptake and adsorbate-induced structural rearrangement for amorphous polymers of intrinsic microporosity. Temperature-sensitive structural rearrangement is evaluated by contrasting two methods: standard grand canonical Monte Carlo simulations using a rigid framework approximation and a combined Monte Carlo/molecular dynamics approach that fully incorporates framework flexibility. We report single-component gas phase adsorption isotherms for CH4, C2H4, C2H6, C3H6, C3H8, and CO2 across a temperature range of 250–400 K for models of an archetypal polymer of intrinsic microporosity, PIM-1. A quadratic model is presented that captures two main mechanisms of temperature-dependent adsorption-induced deformation of PIM-1 up to a relative swelling of 1.15: thermal expansion and an increased propensity to swell as a function of species uptake. Two case studies are reported that highlight the critical role of operating temperature in industrial storage and separation applications. The first study focuses on methane storage and delivery applications using a pressure–temperature swing adsorption application (PTSA). We demonstrate that larger working capacities are accompanied by increased volumetric strain between adsorption–desorption steps. The second case study considers PIM-1 as an adsorbent to separate an exemplar ternary syngas mixture at operating temperatures ranging 300–550 K. A temperature threshold of ∼400 K is identified, beyond which adsorption-induced PIM-1 swelling is negligible and the solubility selectivity-loading curve transitions to exhibiting a nearly linear relationship.

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“…Metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) are emerging classes of materials that can be integrated into the chromatographic solid stationary phase (Figure A). ,, MOFs consist of metal ions or clusters with extended conjugation of organic ligands to form 2D/3D porous structures. High porosity, mechanical stability, and tunable surface properties make MOFs suitable for separation and purification applications.…”

Section: Using Stimuli-responsive Materials As Stationary Phases With...mentioning

confidence: 99%

Toward Protein Chromatography by Design: Stochastic Theory, Single-Molecule Parameter Control, and Stimuli-Responsive Materials

et al. 2022

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The rapid rise of biological pharmaceuticals motivates a need for both predictive models and better materials for separations. Physical chemists now have the tools to deliver on an effort started almost 70 years ago to describe chromatographic separations through statistical methods. When combined with new support materials, a statistical model would enable the design and control of the iterative combination of many single-analyte events to produce an ensemble chromatogram. Because single-analyte events can now be measured and modeled directly using the latest experimental and computational methods, our perspective describes the development and implementation of a stochastic chromatographic theory based on these methods. Further, we comment on the use of stimuli-responsive materials for future applications. We believe that responsive materials when combined with state-of-the-art single-molecule experiments and theory could lead to cost-effective methods for predictive protein separation.

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In silico design of microporous polymers for chemical separations and storage

Cited by 8 publications

References 50 publications

Perspectives and Current Trends on Hybrid Nanocomposite Materials for Photocatalytic Applications

Perspectives and Current Trends on Hybrid Nanocomposite Materials for Photocatalytic Applications

Temperature Effects in Flexible Adsorption Processes for Amorphous Microporous Polymers

Toward Protein Chromatography by Design: Stochastic Theory, Single-Molecule Parameter Control, and Stimuli-Responsive Materials

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