In silico designed microporous carbons

Gonciaruk, Aleksandra; Siperstein, Flor R.

doi:10.1016/j.carbon.2015.02.073

Cited by 16 publications

(15 citation statements)

References 37 publications

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“…Nevertheless, various attempts have been made to more accurately model complex amorphous pore networks [79]. Methods include the use of virtual porous carbon [80] and finite wall thickness models [81], quenched molecular dynamics [82], simulated polymerisation algorithms [83], and the packing of 3D carbon nanostructures [84].…”

Section: Grand Canonical Monte Carlo (Gcmc) Simulationsmentioning

confidence: 99%

Outlook and challenges for hydrogen storage in nanoporous materials

et al. 2016

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Considerable progress has been made recently in the use of nanoporous materials for hydrogen storage. In this article, the current status of the field and future challenges are discussed, ranging from important open fundamental questions, such as the density and volume of the adsorbed phase and its relationship to overall storage capacity, to the development of new functional materials and complete storage system design. With regard to fundamentals, the use of neutron scattering to study adsorbed H 2 , suitable adsorption isotherm equations, and the accurate computational modelling and simulation of H 2 adsorption are discussed. The new materials covered include flexible metal-organic frameworks, core-shell materials, and porous organic cage compounds. The article concludes with a discussion of the experimental investigation of real adsorptive hydrogen storage tanks, the improvement in the thermal conductivity of storage beds, and new storage system concepts and designs.

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Section: Grand Canonical Monte Carlo (Gcmc) Simulationsmentioning

confidence: 99%

Outlook and challenges for hydrogen storage in nanoporous materials

et al. 2016

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“…Since the usage of silica, carbon nanotubes and carbon nitride were doped into PIMs membranes [78][79][80]. As a new generation of inorganics, graphene was also incorporated in PIMs MMMs [81]. Metal ions were added in PIMs as a cross-linking agent to modulate gas separation performance by creating a cross-linked network to enhance plasticization resistance [82].…”

Section: Pims-based Mixed Matrix Membranes (Mmms)mentioning

confidence: 99%

Polymers of Intrinsic Microporosity (PIMs) Gas Separation Membranes: A mini Review

Ma¹,

Urban²

2018

Proc. Nat. Res. Soc.

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Polymers of Intrinsic Microporosity (PIMs) are broadly recognized as a potential next generation membrane material for gas separations due to their ultra-permeable characteristics. This mini review aims to provide an overview of these materials and capture its very essence, from chemistry to applications. PIMs-based gas separation membranes are divided into three main categories, i.e., neat PIMs, polymer blend PIMs, and mixed matrix PIMs membranes. This review covers a wide spectrum of PIMs with their gas diffusion mechanisms and separation performance, all of which are examined in detail. Core challenges and opportunities of PIMs membrane technology are reviewed, and this article concludes with future perspectives on PIMs. This mini review establishes a comprehensive understanding of the key technological competence and barriers of PIMs for next-generation gas separations membranes. S ignificant advances in the science and engineering of membrane materials and separation processes have been witnessed in recent decades. Membranes have demonstrated the capability of reducing the enormous amount of energy consumption for gas separations, compared to conventional thermally driven separation processes, like cryogenic distillation [1]. Indeed, membrane separation process is cost-effective and environmentally friendly with small physical footprints. Interests of membrane technology have been growing increasingly in past decades. Key areas that membranes are at play include CO 2 capture, nitrogen generation, hydrogen/helium recovery, natural gas sequestration and biogas purification [2]. Regarded as a new family of membrane materials, Polymers of Intrinsic microporosity (PIMs) have exhibited extremely high gas separation productivity and drawn extensive attention world-widely. The intrinsic microporosity leverages PIMs membranes to far exceed the Robeson upper bound limit of polymeric membranes, which opens an entirely new avenue for gas separations [3]. This review addresses the key developments and advances of PIMs as a super-permeable membrane material for gas separations. Specifically, this paper presents a comprehensive overview of three imperative types of PIMs membranes: those made from, respectively, neat PIMs, polymer blend PIMs, and mixed matrix PIMs.

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“…Among others, virtual porous carbon model should be mentioned as the one that is characterized by the precisely known pore size distribution, chemical properties of the surface, and material density . It has been shown that among various factors affecting the effectiveness of the adsorption, the most important are the surface properties (pore volume and surface area) and the percentage of oxidation …”

Section: Introductionmentioning

confidence: 99%

“…[20,21] It has been shown that among various factors affecting the effectiveness of the adsorption, the most important are the surface properties (pore volume and surface area) and the percentage of oxidation. [18,22,23] Weak intermolecular interaction based on the van der Waals forces allows for the short-term adsorption on the material surface and easy removal of adsorbate. However, it is well known that the interaction between the nonpolar pristine carbon materials, such as graphene or nanotubes and aromatic species (drugs and pollutants), is extremely weak and has possible practical applications in effective sorption processes neither for drug delivery nor for environment decontamination.…”

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confidence: 99%

Influence of photodegradation and surface modification on the graphene‐diclofenac physisorption process

Kaczmarek‐Kędziera

2019

Int J of Quantum Chemistry

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The present study provides the theoretical investigation of the mutual interaction of diclofenac and its photodegradation product with carbon materials. Because of the known weak interaction between graphene and aromatic molecules, the analyzed material surfaces are modified in order to maximize the mutual material: drug attraction. It is shown that the Stone‐Wales defects and single boron‐nitride pair doping only slightly influence the drug attraction, but the strongest impact is noticed for the introduction of the functional carboxyl group to the graphene sheet that preferably contains moreover single or double vacancies. Here, the additional stabilization with respect to the pristine graphene sheet is on the order of 7 to 10 kcal mol−1. A comparison of the adsorption of neutral acidic diclofenac molecule with its ionized form frequently applied in medical formulations shows that the negative charge accumulated on the carboxylate anion significantly increases the attraction of the drug by the graphene oxide (interaction energy changes from −27.45 to −46.33 kcal mol−1 upon ionization). Symmetry‐adapted perturbation theory applied for the decomposition of the interaction energy into the physically justified components confirms that all the investigated structures are governed by dispersion forces. Supermolecular MP2‐coupled approach with improved dispersion description allows to conclude that common density functional theory (DFT) functionals, including double hybrids with spin‐component scaling and dispersionless Pernal and Podeszwa functional, perform qualitatively well in the case of (modified‐) graphene materials, however, need to be applied with care for their boron‐nitride analogs.

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In silico designed microporous carbons

Cited by 16 publications

References 37 publications

Outlook and challenges for hydrogen storage in nanoporous materials

Outlook and challenges for hydrogen storage in nanoporous materials

Polymers of Intrinsic Microporosity (PIMs) Gas Separation Membranes: A mini Review

Influence of photodegradation and surface modification on the graphene‐diclofenac physisorption process

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