In silico rational design of ionic liquids for the exfoliation and dispersion of boron nitride nanosheets

2016 ◽  
Vol 18 (2) ◽  
pp. 1212-1224 ◽  
Author(s):  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Ionic Liquids ◽  
Boron Nitride ◽  
In Silico ◽  
Rational Design ◽  
Bulk Material ◽  
Boron Nitride Nanosheets

A requirement for exploiting most of the unique properties of boron-nitride (BN) nanosheets is their isolation from the bulk material.

scholarly journals Graphene-Analogues Boron Nitride Nanosheets Confining Ionic Liquids: A High-Performance Quasi-Liquid Solid Electrolyte

Small ◽  
2016 ◽  
Vol 12 (26) ◽  
pp. 3535-3542 ◽  
Author(s):  
Mingtao Li ◽  
Wenshuai Zhu ◽  
Pengfei Zhang ◽  
Yanhong Chao ◽  
Qian He ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Boron Nitride ◽  
Solid Electrolyte ◽  
High Performance ◽  
Boron Nitride Nanosheets

Sulfate ionic liquids impregnated 2D boron nitride nanosheets for trace SO2 capture with high capacity and selectivity

2021 ◽  
Vol 270 ◽  
pp. 118824
Author(s):  
Wen-Qiang Gong ◽  
Xian-Lu Wu ◽  
Zhang-Min Li ◽  
Yan Zhou ◽  
Wenshuai Zhu ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Boron Nitride ◽  
High Capacity ◽  
Boron Nitride Nanosheets ◽  
So2 Capture

Predicting the adsorption of organic pollutants on boron nitride nanosheets via in silico techniques: DFT computations and QSAR modeling

2021 ◽  
Author(s):  
Ya Wang ◽  
Weihao Tang ◽  
Yue Peng ◽  
Zhongfang Chen ◽  
Jingwen Chen ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Organic Pollutants ◽  
In Silico ◽  
Quantitative Structure Activity Relationship ◽  
Quantitative Structure ◽  
Qsar Modeling ◽  
Boron Nitride Nanosheets ◽  
Structure Activity ◽  
Aqueous Environments ◽  
Qsar Models

Four quantitative structure–activity relationship (QSAR) models were developed for predicting the log K values of organic pollutants adsorbed onto boron nitride nanosheets in gaseous and aqueous environments.

A high-yield ionic liquid-promoted synthesis of boron nitride nanosheets by direct exfoliation

2015 ◽  
Vol 51 (60) ◽  
pp. 12068-12071 ◽  
Author(s):  
Takuya Morishita ◽  
Hirotaka Okamoto ◽  
Yoshihide Katagiri ◽  
Mitsumasa Matsushita ◽  
Kenzo Fukumori
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Boron Nitride ◽  
High Yield ◽  
Boron Nitrides ◽  
Boron Nitride Nanosheets

Ionic liquids dramatically promote exfoliation of bulk hexagonal boron nitrides into single- and few-layer boron nitride nanosheets with micron-sized edges.

scholarly journals Co-Solvent Exfoliation of Hexagonal Boron Nitride: Effect of Raw Bulk Boron Nitride Size and Co-Solvent Composition

Nanomaterials ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 1035 ◽  
Author(s):  
Xiang Nie ◽  
Guo Li ◽  
Zhao Jiang ◽  
Wei Li ◽  
Ting Ouyang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Cluster Size ◽  
Spatial Configuration ◽  
Hexagonal Boron Nitride ◽  
Bulk Material ◽  
Single Layer ◽  
Solvent Composition ◽  
Boron Nitride Nanosheets ◽  
Strong Cluster ◽  
Solvent Clusters

Exfoliation of two-dimensional boron nitride nanosheets (BNNSs) from parent bulk material has been receiving intensive attention because of its fascinating physical properties. Liquid exfoliation is a simple, scalable approach to produce single-layer or few-layer BNNS. In this paper, water/propanol co-solvent exfoliation of bulk boron nitride under the assistance of sonication was investigated in detail. Special attention was paid on the effect of raw bulk boron nitride size and co-solvent composition. The results show that sonication of small-size hexagonal boron nitride tends to generate large nanosheets, due to a predominant solvent wedge effect. In addition, it is found that the composition of water/propanol co-solvent has an important effect on exfoliation efficiency. Interestingly, although two isomers of 1-propanol (NPA) and 2-propanol (IPA) have the same molecular weight and similar surface tension, their aqueous solutions allow the formation of boron nitride nanosheets dispersion with markedly different concentrations. It is proposed that due to their spatial configuration difference, NPA with its longer molecular chain and fewer hydrophobic methyl group tends to form dynamic water-NPA clusters with larger size than water-IPA clusters. The hydrodynamic radius of the co-solvent “clusters” was calculated to be 0.72 nm for water/NPA system and 0.44 nm for water/IPA system at their maximum, respectively. Their size changes, represented by two curves, indicate a strong “cluster size” effect on exfoliation efficiency. Our work provides an insight into co-solvent exfoliation of hexagonal boron nitride and emphasizes the importance of co-solvent cluster size in exfoliation efficiency.

Molecular insights on the dynamic stability of peptide nucleic acid functionalized carbon and boron nitride nanotubes

2021 ◽  
Vol 23 (1) ◽  
pp. 219-228
Author(s):  
Nabanita Saikia ◽  
Mohamed Taha ◽  
Ravindra Pandey
Keyword(s):  
Nucleic Acid ◽  
Boron Nitride ◽  
Nucleic Acids ◽  
Dynamic Stability ◽  
Peptide Nucleic Acid ◽  
Rational Design ◽  
Peptide Nucleic Acids ◽  
Boron Nitride Nanotubes ◽  
Molecular Hybrids ◽  
Single Wall Nanotubes

The rational design of self-assembled nanobio-molecular hybrids of peptide nucleic acids with single-wall nanotubes rely on understanding how biomolecules recognize and mediate intermolecular interactions with the nanomaterial's surface.

In the Quest for a Stable Triplet State in Small Polyaromatic Hydrocarbons : An In-Silico Tool for Rational Design and Prediction

2019 ◽  
Author(s):  
Madhumita Rano ◽  
Sumanta K Ghosh ◽  
Debashree Ghosh
Keyword(s):  
Triplet State ◽  
Small Molecules ◽  
In Silico ◽  
Qualitative Agreement ◽  
Rational Design ◽  
Polyaromatic Hydrocarbons ◽  
Spin Hamiltonian ◽  
Spin Frustration ◽  
Computationally Efficient ◽  
High Level

<div>Combining the roles of spin frustration and geometry of odd and even numbered rings in polyaromatic hydrocarbons (PAHs), we design small molecules that show exceedingly small singlet-triplet gaps and stable triplet ground states. Furthermore, a computationally efficient protocol with a model spin Hamiltonian is shown to be capable of qualitative agreement with respect to high level multireference calculations and therefore, can be used for fast molecular discovery and screening.</div>

Sign in / Sign up

Export Citation Format

Share Document