Why do the structural properties of complexes formed by glucans and carbon nanotubes differ so much?

Fu, Haohao; Chipot, Christophe; Shao, Xueguang; Cai, Wensheng

doi:10.1039/c5ra17472d

Cited by 5 publications

(4 citation statements)

References 64 publications

(74 reference statements)

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“…Even the mostly linear cellulose has been reported to wrap SWNTs upon sonication or using an ionic liquid‐assisted preparation . MD simulations showed that the ability to form intramolecular hydrogen bonds, as well as to orient the pyranose rings parallel to the surface of the SWNT, are key factors that regulate the interaction with the hydrophobic guest . However, further improvement of theoretical models is needed to correlate the results of MD simulations to experimental data.…”

Section: Helical Stabilizationmentioning

confidence: 99%

Helical polysaccharides

2019

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In analogy to polypeptides and polynucleotides, polysaccharides tend to form helical secondary structures, as well as higher hierarchical assemblies. Nevertheless, the conformation of polysaccharides in solution remains in most cases elusive due to their intrinsic complexity and lack of analytical techniques. In this review, we discuss the different helical shapes adopted by polysaccharides, with particular focus on how the helical character is exploited to form supramolecular assemblies, such as inclusion complexes with linear guest molecules and co‐helices with polynucleotide strands. Several methodologies are used to tune the polysaccharides conformation, ranging from ion‐mediated coil‐helix transition to chemical synthesis of well‐defined compounds with specific modifications. The latter provides ideal tailor‐made probes for structural studies, with the aim to correlate their three‐dimensional structure and the macroscopic properties. Applications of oligosaccharides with defined shapes in molecular recognition and catalysis are envisioned.

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Section: Helical Stabilizationmentioning

confidence: 99%

Helical polysaccharides

2019

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“…26,27,32−40 However, molecular simulation can give insight into atomic scale interactions between surfaces and solutes that are difficult to access experimentally and can serve as an efficient tool for the design of functional nanomaterials. Explicit-solvent molecular dynamics simulations have been used to investigate the interaction of graphene, graphite, and carbon nanotubes with peptides and proteins, 29,30,41−49 nucleic acids, 25,50−53 lipids, 54−56 polysaccharides, 57,58 and other organic molecules. 24,59−63 Molecular dynamics has also been applied to studying adsorption on chemically modified graphenic materials, including graphene oxide, 64,65 hydroxylated carbon nanotubes, 24,29 and graphene surfaces conjugated with organic polymers.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Experimental determination of adsorption affinities is essential in understanding how different interactions give rise to adsorption on graphenic surfaces from aqueous solution. ,,− However, molecular simulation can give insight into atomic scale interactions between surfaces and solutes that are difficult to access experimentally and can serve as an efficient tool for the design of functional nanomaterials. Explicit-solvent molecular dynamics simulations have been used to investigate the interaction of graphene, graphite, and carbon nanotubes with peptides and proteins, ,,− nucleic acids, ,− lipids, − polysaccharides, , and other organic molecules. ,− Molecular dynamics has also been applied to studying adsorption on chemically modified graphenic materials, including graphene oxide, , hydroxylated carbon nanotubes, , and graphene surfaces conjugated with organic polymers . We have previously shown that molecular dynamics simulation, coupled with a commonly used force field and a simple model of graphene, can predict the affinities of adsorption of small aromatic molecules with high correlation ( r ≥ 0.90) to experiment .…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics of Adsorption on Graphenic Surfaces from Aqueous Solution

Singam

Zhang

Magnin

et al. 2018

J. Chem. Theory Comput.

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Adsorption of organic molecules from aqueous solution to the surface of carbon nanotubes or graphene is an important process in many applications of these materials. Here we use molecular dynamics simulation, supplemented by analytical chemistry, to explore in detail the adsorption thermodynamics of a diverse set of aromatic compounds on graphenic materials, elucidating the effects of the solvent, surface coverage, surface curvature, defects, and functionalization by hydroxy groups. We decompose the adsorption free energies into entropic and enthalpic components and find that different classes of compoundssuch as phenols, benzoates, and alkylbenzenescan easily be distinguished by the relative contributions of entropy and enthalpy to their adsorption free energies. Overall, entropy dominates for the more hydrophobic compounds, while enthalpy plays the greatest role for more hydrophilic compounds. Experiments and independent simulations using two different force field frameworks (CHARMM and Amber) support the robustness of these conclusions. We determine that concave curvature is generally associated with greater adsorption affinity, more favorable enthalpy, and greater contact area, while convex curvature reduces both adsorption enthalpy and contact area. Defects on the graphene surfaces can create concave curvature, resulting in localized binding sites. As the graphene surface becomes covered with aromatic solutes, the affinity for adsorbing an additional solute increases until a complete monolayer is formed, driven by more favorable enthalpy and partially canceled by less favorable entropy. Similarly, hydroxylation of the surface leads to preferential adsorption of the aromatic solutes to remaining regions of bare graphene, resulting in less favorable adsorption entropy, but compensated by an increase in favorable enthalpic interactions.

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“…These compact wrapping conformations are energetically favorable. However, to overcome pronounced energy barrier the spontaneous wrapping process starting with straight line structure requires considerable computational cost (also refer to the work of Fu et al 55 ). In the following sections, we focus on the structures and dynamics of the chains with initial helical conformation on the CNT surface if not otherwise mentioned.…”

Section: Resultsmentioning

confidence: 99%

Understanding interactions between poly(styrene‐co‐sodium styrene sulfonate) and single‐walled carbon nanotubes

Cao

Líu

et al. 2020

Journal of Polymer Science

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Understanding formation mechanisms of hybrids of carbon nanotubes (CNTs) wrapped by polymers and their interactions is critical in modifying solubility of CNTs in aqueous solution and developing new nanotube‐based polymer materials. In the present work, we investigate the structural details of poly(styrene‐co‐sodium styrene sulfonate) (PSS) wrapping around the CNT and the interactions between the PSS chain and the CNT using molecular dynamics (MD) simulations. The fraction of sulfonated groups significantly influences the wrapping conformations of the PSS chain. Due to limited time scale in the MD simulations, two different initial conformations of the chains are introduced to explore the effect of the initial state on the wrapping behavior. When the chains initially wrap around the CNT in a perfect helix manner, more compact pseudo‐helical conformations are obtained. For initial straight line arrangement of the chain monomers, the chains adopt looser wrapping conformations. The free‐energy analysis and binding interaction of the PSS chain on the CNT surface take a glance on the relationship between the conformational transition of the chain and the energy evolution.

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Why do the structural properties of complexes formed by glucans and carbon nanotubes differ so much?

Abstract: Effect of glycosidic bond linkage on the structural properties of complexes formed by glucans and carbon nanotubes.

Cited by 5 publications

References 64 publications

Helical polysaccharides

Helical polysaccharides

Thermodynamics of Adsorption on Graphenic Surfaces from Aqueous Solution

Understanding interactions between poly(styrene‐co‐sodium styrene sulfonate) and single‐walled carbon nanotubes

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