Role of lone pair and π-orbital interaction in formation of water nanostructures confined in carbon nanotubes

Chutia, Arunabhiram; Hamada, Ikutaro; Tokuyama, Michio

doi:10.1016/j.cplett.2012.08.070

Cited by 8 publications

(4 citation statements)

References 29 publications

(28 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Instead, integrating materials that interact with water at the molecular level can also tune the phase change enthalpy of the water evaporation process. When water molecules are confined in nanosized pores (e.g., carbon nanotubes, graphene nanoscrolls) through lone-pair π orbital interaction and hydrogen bonding, an interface-driven phase transition can be obtained, which indicates that water no longer behaves like “bulk water” when it melts or freezes. − In addition, perturbations of the hydrogen bonding network of water can also be achieved by incorporating different ions so that the outer layer water molecules form hydrogen bonding with ions, resulting in enhanced or weakened systematic energy. − …”

Section: Hydrogels In Sustainable Water-energy Technologiesmentioning

confidence: 99%

Hydrogels and Hydrogel-Derived Materials for Energy and Water Sustainability

et al. 2020

View full text Add to dashboard Cite

Energy and water are of fundamental importance for our modern society, and advanced technologies on sustainable energy storage and conversion as well as water resource management are in the focus of intensive research worldwide. Beyond their traditional biological applications, hydrogels are emerging as an appealing materials platform for energy-and water-related applications owing to their attractive and tailorable physiochemical properties. In this review, we highlight the highly tunable synthesis of various hydrogels, involving key synthetic elements such as monomer/polymer building blocks, cross-linkers, and functional additives, and discuss how hydrogels can be employed as precursors and templates for architecting three-dimensional frameworks of electrochemically active materials. We then present an in-depth discussion of the structure−property relationships of hydrogel materials based on fundamental gelation chemistry, ultimately targeting properties such as enhanced ionic/electronic conductivities, mechanical strength, flexibility, stimuli-responsiveness, and desirable swelling behavior. The unique interconnected porous structures of hydrogels enable fast charge/mass transport while offering large surface areas, and the polymer−water interactions can be regulated to achieve desirable water retention, absorption, and evaporation within hydrogels. Such structurederived properties are also intimately coordinated to realize multifunctionality and stability for different target devices. The plethora of stimulating examples is expounded with a focus on batteries, supercapacitors, electrocatalysts, solar water purification, and atmospheric water harvesting, which showcase the unprecedented technological potential enabled by hydrogels and hydrogel-derived materials. Finally, we study the challenges and potential ways of tackling them to reveal the underlying mechanisms and transform the current development of hydrogel materials into sustainable energy and water technologies.

show abstract

Section: Hydrogels In Sustainable Water-energy Technologiesmentioning

confidence: 99%

Hydrogels and Hydrogel-Derived Materials for Energy and Water Sustainability

et al. 2020

View full text Add to dashboard Cite

show abstract

“…[10] There have also been studies of the properties of hybrid SWCNT with other materials, mostly carbon materials, transition metals and even confined water molecules. [11] However, there are relatively few computational studies of the thermodynamic of CNTs as a function of their radius, diameter, chirality, functionalisation and doping. To the best of our knowledge there is currently no other study of the size-dependent BDE of CNTs.…”

Section: Introductionmentioning

confidence: 99%

Size-dependent bond dissociation enthalpies in single-walled carbon nanotubes

Zeinalipour-Yazdi

Loizidou

Chutia

2019

Chemical Physics Letters

Self Cite

View full text Add to dashboard Cite

We report the bond dissociation enthalpy (BDE) and the local electronic properties of Single-Walled Carbon Nanotubes (SWCNT) using density functional theory. Our analysis shows that there is a strong size-dependence of the BDE of these SWCNTs, which is inversely proportional to the radius-squared (1/r 2) and the length (1/l) of SWCNT. We derive quantitative relationships from which the BDE can be calculated as a function of size and radius of the SWCNT. We find that the BDE of SWCNT outside the size-dependent region is about 480 kJ mol-1 , which can be used for thermochemical calculations.

show abstract

“…4,[23][24][25] Single-walled carbon nanotubes of different diameters are able to hold various small molecules in their inner space and could thus serve as pots for chemical reactions in very small dimensions 25 or as reservoirs for encapsulated small molecules. [26][27][28][29][30] The energy gap E g (in eV) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is important in terms of potential practical applications of carbon nanomaterials. 31,32 For example, the electrical conductivity of SWCNTs is related to their E g , diameter and chirality.…”

Section: Introductionmentioning

confidence: 99%

Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models

Kupka

Stachów

Stobiński

et al. 2016

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

Structural and selected Raman features of pristine single-walled carbon nanotubes (SWCTNs) with diameters from 0.4 to 1.2 nm and total lengths up to 2.15 nm were studied using the density functional theory (DFT) at the UB3LYP/6-31G* level. Models of different lengths (1, 4, 6 and 10 adjacent bamboo-units) of zigzag (n, 0) SWCNTs, for n ranging from 5 to 15, were studied. Highly systematic changes of individual CC bond lengths and angles along the nanotube axis were observed and described for the longest models. Predicted Raman active radial breathing mode (RBM) vibrational frequencies regularly decreased upon increasing the nanotube diameter and only a negligible effect of the tube length was observed. The changes in calculated RBM frequencies with increasing diameter were close to values estimated using empirical formulas. The experimental G-mode characteristics were reasonably well reproduced using the 4-unit model, especially for tubes with the diameter d > 1 nm. Raman features were also determined for cyclacenes representing the shortest models of SWCNTs. Calculated RBM frequencies of cyclacenes match closely the values for longer SWCNT models but are too inaccurate in the case of the G-mode. For the first time, the Raman properties of SWCNTs were also determined using the Cartesian coordinate tensor (CCT) transfer technique, thus providing reasonable frequencies of Raman active bands for long tubes consisting of 10 bamboo-units.

show abstract

Role of lone pair and π-orbital interaction in formation of water nanostructures confined in carbon nanotubes

Cited by 8 publications

References 29 publications

Hydrogels and Hydrogel-Derived Materials for Energy and Water Sustainability

Hydrogels and Hydrogel-Derived Materials for Energy and Water Sustainability

Size-dependent bond dissociation enthalpies in single-walled carbon nanotubes

Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models

Contact Info

Product

Resources

About