Global advances and smart innovations in supramolecular polymers

Harun-Ur-Rashid, Mohammad; Jahan, Israt; Islam, Md. Jahidul; Kumer, Ajoy; Huda, Muhammad Nurul; Imran, Abu Bin; Gouadria, Soumaya; Alsalhi, Sarah A.

doi:10.1016/j.molstruc.2024.137665

Cited by 3 publications

(2 citation statements)

References 143 publications

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“…Our group has applied different electronic structure methods to elucidate unusual bonding and reactivity situations in various molecular systems, including materials, molecular recognition (host-guest systems), and self-assembly processes. [36,37] In the study of central halide (Cl À , Br À , I À ) encapsulation in bambusuril hosts (BU [6]), a dynamic interplay between C 1 and D 3d conformations in BU [6] was observed, suggesting a flexible cavity structure that maximizes host-guest interactions, particularly notable in the BU [6] • I À complex (Figure 4). Energy Decomposition Analysis (EDA) revealed strong electrostatic and orbital contributions to the stabilization of the host-guest complexes, with a significant role of dispersive interactions.…”

Section: Noncovalent Interactions In Supramolecular Systemsmentioning

confidence: 99%

“…In fact, it has evolved beyond the chemical realm and now interfaces with physics, biology, pharmacy, and engineering. [3][4][5][6] This branch of chemistry encompasses a range of different types of compounds, including host-guest complexes, supramolecular polymers, hydrogels or self-assembled structures held together by reversible noncovalent interactions. [7][8][9] The plethora of intra-and intermolecular noncovalent interactions is responsible for the molecular diversity and complexity in the supramolecular domain.…”

Section: Introductionmentioning

confidence: 99%

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Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Colaço,

Glitz,

Jacobs

et al. 2024

Eur J Org Chem

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This review aims to highlight the role that computational chemistry has played in advancing the supramolecular chemistry field. We demonstrated recent uses of computational methodologies to elucidate noncovalent interactions in various processes occurring in supramolecular systems. We also emphasized the contributions of these techniques to studying reactions within confined space, showing how computational methodologies help clarify the effects of reactivity and conformational locking. Furthermore, we underscore the utilization of Molecular Dynamics (MD) in elucidating dynamical processes, understanding temperature and pressure effects, and exploring conformational space within supramolecular chemistry. Finally, we highlight the impact that the age of machine learning has on computational chemistry, showing how these universal approximators can enhance existing methods, predict properties, and efficiently explore the chemical space encompassed by these complex systems.

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Section: Noncovalent Interactions In Supramolecular Systemsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Colaço,

Glitz,

Jacobs

et al. 2024

Eur J Org Chem

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Deciphering the molecular complexity: Employing density functional theory to probe 2-aminopyridinium 4-methyl benzene sulfonate elucidates synthesis methodologies, spectroscopic trends, reactivity patterns, molecular dynamics, and antibacterial properties

Gifty,

Jothy,

Ganesan

2025

Journal of Molecular Structure

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Emerging Trends in Engineering Polymers: A Paradigm Shift in Material Engineering

Harun-Ur-Rashid,

Imran

2024

Recent Prog Mater

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Emerging Trends in Engineering Polymers signify a pivotal transformation in material engineering, marking a departure from traditional materials towards innovative, multifunctional, and sustainable polymers. This review delineates the forefront of advancements in polymer materials, including high-performance, bio-based, biodegradable, innovative, and functional polymers. Highlighting their enhanced mechanical properties, thermal stability, and chemical resistance showcases these materials' pivotal role in driving technological progress. The exploration extends to advanced manufacturing techniques such as 3D printing, electrospinning, and the fabrication of polymer nanocomposites, underscoring their impact on customizing product properties and scaling production. Central to this discourse is the sustainability and environmental stewardship in the polymer sector, addressing recycling methodologies, the circular economy, and regulatory frameworks guiding sustainable practices. The review juxtaposes traditional and emerging recycling processes, illuminating the path toward more sustainable material cycles. Furthermore, it ventures into emerging applications across diverse sectors such as energy, electronics, healthcare, automotive, and aerospace, elucidating the transformative potential of engineering polymers in these domains. Challenges spanning technical, economic, environmental, and regulatory landscapes are critically examined, setting the stage for future directions in research and development. The review culminates in a forward-looking perspective, advocating for interdisciplinary collaboration and material science innovation to navigate modern engineering challenges' complexities. Through this comprehensive analysis, the review articulates a narrative of evolution and opportunity within engineering polymers, poised to redefine material engineering in the decades to come.

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Global advances and smart innovations in supramolecular polymers

Cited by 3 publications

References 143 publications

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Deciphering the molecular complexity: Employing density functional theory to probe 2-aminopyridinium 4-methyl benzene sulfonate elucidates synthesis methodologies, spectroscopic trends, reactivity patterns, molecular dynamics, and antibacterial properties

Emerging Trends in Engineering Polymers: A Paradigm Shift in Material Engineering

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