Hydration structure of 5-phenyl tetrazolate in LCST ionic liquids

Neutron scattering datasets (SANDALS) from RB1810240 Abstract: The interaction of water molecules with a model ammonium phenyltetrazolate ionic liquid will be studied to determine the dominant structures present as a function of water content and whether anion-anion clusters form with increasing temperature. This will be a foundation to better understanding of LCST behaviour in ILs and this knowledge will be applied to develop new materials with controlled LCST properties for application as draw fluids for forward osmosis water purification and desalination. Public release date: 28 June 2021 Principal Investigator: Professor John Holbrey Experimenter: Mr Fan Zhang Experimenter: Mr Joshua O'Hagan Local Contact: Dr Sabrina Gaertner Experimenter: Dr Leila Moura DOI: 10.5286/ISIS.E.90682182 Parent DOI: 10.5286/ISIS.E.RB1810240 ISIS Experiment Number: RB1810240 Part Number: 1 Date of Experiment: 21 June 2018 Publisher: STFC ISIS Neutron and Muon Source Data format: RAW/Nexu

Aggregation and miscibility of dimethylcarbonate in hydrocarbon fuel model

Neutron scattering data (NIMROD) from RB1810154 Abstract: Green Lizard Technologies are undertaking performance trials with dimethylcarbonate as a blend component in diesel fuels to reduce carbon particulate emission. Here, dimethylcarbonate/n-hexane mixtures, as a model system for new fuel blends, will be investigated to gain a more detailed understanding of the liquid structure and interactions providing a foundation to deliver a clearer understanding of these commercially important fuel additives. Public release date: 27 June 2021 Principal Investigator: Professor John Holbrey Experimenter: Mr Joshua O'Hagan Experimenter: Dr Leila Moura Local Contact: Dr Tristan Youngs Experimenter: Mr Fan Zhang DOI: 10.5286/ISIS.E.95665993 Parent DOI: 10.5286/ISIS.E.RB1810154 ISIS Experiment Number: RB1810154 Part Number: 1 Date of Experiment: 24 June 2018 Publisher: STFC ISIS Neutron and Muon Source Data format: RAW/Nexu

Unraveling temperature dependent cis/trans-isomerisation in bis{(trifluoromethyl)sulfonyl}imide ionic liquids and molten salts

Neutron datasets from ISIS, RB 1310010 Abstract: Raman spectroscopy has identified differences in how the anion conformer populations of alkali metal bis{(trifluoromethyl)sulfonyl}imide molten salts (Li-Cs) and protic 1-H-3-methylimidazolium [Hmim][NTf2] ionic liquids evolve with temperature. In the alkali metal systems, the trans-anion population grows with temperature as anticipated, whereas protic imidazolium ionic liquids show an increase in the more constrained cis-conformer. The objective of this work is (i) to examine changes in the anion cis/trans populations with temperature in thetwo systems in order to compare with, and ideally validate, results obtained from Raman spectroscopy data,and (ii) to generate an atomistic (ionic) description of differences in liquid structure, and subsequently cation-anion interaction modes present, with different types of cation. Public release date: 30 October 2016 Principal Investigator: Professor John Holbrey Experimenter: Mr Adam Turner Experimenter: Dr Vassileios Dracopoulos Experimenter: Ms Jade McCune Experimenter: Dr Gosia Swadzba-Kwasny Experimenter: Dr Sarah Norman Experimenter: Ms Caithlin White Experimenter: Dr Fergal Coleman DOI: 10.5286/ISIS.E.24091103 ISIS Experiment Number: RB1310010 Part Number: 1 - SANDALS Date of Experiment: 19 October 2013 Publisher: STFC ISIS Neutron and Muon Source Data format: RAW/Nexus Select the data format above to find out more about it. Data Citation The recommended format for citing this dataset in a research publication is as: [author], [date], [title], [publisher], [doi] For Example: Professor John Holbrey et al; (2013): Unraveling temperature dependent cis/trans-isomerisation in bis{(trifluoromethyl)sulfonyl}imide ionic liquids and molten salts, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.2409110

Association and liquid structure of zwitterionic salts-water mixtures

Datasets from SANDALS, RB1710342 Abstract: Anti-fouling surfaces are a critical requirement for a wide range of biomedical applications, such as medical implants and biosensors. Poly(ethylene glycol) is widely used despite some serious drawbacks such as susceptibility to oxidation. Zwitterionic polymers have been recognised as promising alternatives with higher chemical stability, effectiveness to resist biofouling, and better long-term performance. The higher resistance of polymeric zwitterionic materials has been explained in terms of the greater electrostatic hydration of charged zwitterionic terminal groups compared to PEG. New zwitterionic salts (ZWSs) that consist of a cation and an anion, with an additional zwitterionic moiety embedded in either the cation or the anion, have even greater larger hydration shells and stronger interactions with water and may leading to enhanced anti-fouling characteristics. Public release date: 17 October 2020 Principal Investigator: Professor John Holbrey Experimenter: Dr Leila Moura Experimenter: Dr Marijana Blesic Experimenter: Ms Pia McAleenan Local Contact: Dr Silvia Imberti DOI: 10.5286/ISIS.E.87768598 Parent DOI: 10.5286/ISIS.E.RB1710342 ISIS Experiment Number: RB1710342 Part Number: 1 Date of Experiment: 12 October 2017 Publisher: STFC ISIS Neutron and Muon Source Data format: RAW/Nexu

The role of cation and anion on the solvation structure of phenol dissolved in ionic liquids

Datasets from SANDALS, RB1510233 Abstract: Phenols are widely used in industry, however, many phenolic compounds are endocrine-disruptors hazardous to human reproductive health and present a serious source of pollution and contamination of water. This proposed work will reveal information about the molecular interactions between ionic liquid cations and anions with phenol, which will help us to design new, potentially better materials for phenol extraction from water. Public release date: 24 July 2018 Experimenter: Professor John Holbrey Local Contact: Dr Silvia Imberti Experimenter: Mr Adam Turner DOI: 10.5286/ISIS.E.61784761 Parent DOI: 10.5286/ISIS.E.RB1510233 ISIS Experiment Number: RB1510233 Part Number: 1 Date of Experiment: 19 July 2015 Publisher: STFC ISIS Neutron and Muon Source Data format: RAW/Nexus Data Citation The recommended format for citing this dataset in a research publication is as: [author], [date], [title], [publisher], [doi] For Example: Professor John Holbrey et al; (2015): The role of cation and anion on the solvation structure of phenol dissolved in ionic liquids, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.6178476

Frustrated Lewis pair encounter complexes in an ionic liquid

SANDALS datasets from RB1810465 Abstract: 'Frustrated Lewis Pairs' are believed to associate into an encounter complex held by dispersion forces, and that is it is this complex that interacts, and activates hydrogen, in a bi-molecular fashion. The formation of encounter complexes has been proposed by key theoretical evidence and computational studies, however experimental evidence to support their existence is very limited. In previous beam time, a direct experimental observation of the encounter complex between pairs of hindered Lewis acids and bases in a molecular solution was achieved. In this work, an ionic liquid solvent will be used to encourage the stability of the encounter complex, increasing its lifetime. In a molecular solvent, it is believed that 2 % of molecules exist as an encounter complex. greater proportion of encounter complexes would make their detection easier and modelling reveal more detail. Public release date: 28 February 2021 Principal Investigator: Dr Gosia Swadzba-Kwasny Experimenter: Professor John Holbrey Experimenter: Miss Lucy Brown Local Contact: Dr Sabrina Gaertner Experimenter: Mr Mark Gilmore DOI: 10.5286/ISIS.E.90582888 Parent DOI: 10.5286/ISIS.E.RB1810465 ISIS Experiment Number: RB1810465 Part Number: 1 Date of Experiment: 25 February 2018 Publisher: STFC ISIS Neutron and Muon Source Data format: RAW/Nexus Data Citation The recommended format for citing this dataset in a research publication is as: [author], [date], [title], [publisher], [doi] For Example: Dr Gosia Swadzba-Kwasny et al; (2018): Frustrated Lewis pair encounter complexes in an ionic liquid, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.9058288

Hydrogenation of frustrated Lewis pairs in solution

SANDALS datasets from RB1810468 Abstract: It has been postulated that 'Frustrated Lewis Pairs' react after associating in an encounter complex held by dispersion forces, and that is it is this complex that interacts, and activates hydrogen, in a bi-molecular fashion. The formation of encounter complexes has been proposed by key theoretical evidence and computational studies, however experimental evidence to support their existence is very limited. In previous beam time a direct experimental observation of the encounter complex between pairs of hindered Lewis acids and bases in solution was achieved. In this work we hope to observe the heterolytic cleavage of hydrogen in solution using the system previously studied. Public release date: 15 March 2021 Principal Investigator: Dr Gosia Swadzba-Kwasny Experimenter: Miss Lucy Brown Local Contact: Dr Sabrina Gaertner Experimenter: Professor John Holbrey Experimenter: Mr Mark Gilmore DOI: 10.5286/ISIS.E.90583352 Parent DOI: 10.5286/ISIS.E.RB1810468 ISIS Experiment Number: RB1810468 Part Number: 1 Date of Experiment: 13 March 2018 Publisher: STFC ISIS Neutron and Muon Source Data format: RAW/Nexus Data Citation The recommended format for citing this dataset in a research publication is as: [author], [date], [title], [publisher], [doi] For Example: Dr Gosia Swadzba-Kwasny et al; (2018): Hydrogenation of frustrated Lewis pairs in solution, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.9058335

Protic Ionic Liquid-Benzene Interactions

Neutron datasets from ISIS, RB 1210138 Ionic liquids (ILs) have been extensively studied for liquid¿liquid extractions and have recently been examined for the purification and separation of crude oil components. Of interest in this regard is the extent to which ILs (protic and aprotic forms) interact with aromatic components. As well as conventional aprotic ILs, interest in protic ILs has expanded. However, despite their promise their structures and solvent-solute interactions have not been studied significantly. This project aims to examine the interactions of two exemplar imidazolium based protic ILs with benzene and to compare the interactions obtained from the dialkylimidazolium based aprotic ILs studied previously by our group. By comparing the protic to apotic forms of the ILs with benzene it will be possible to analyse the balance between hydrogen bonding vs van der Waals forces in solutions

Understanding the effect of pressure on ionic liquid structure

Neutron datasets from ISIS, RB111008

Optically responsive ionogels II

Neutron datasets from ISIS, RB1410172 Abstract: This proposal follows on from earlier studies on ionic liquid-aromatic charge transfer complexes (see Ref. [ ]), and from the investigation of the effects of immobilisation within an ionogel matrix on the ability of the ionic liquids to form charge-transfer complexes (RB1320201, beam-time scheduled for 26 Oct 2013). In this continuation of the studies, we propose to examine the effects of covalently tethering the ionic liquid receptor cation within an ionogel matrix by incorporating a triethoxysilyl-pendant group. This will immobilise the CT-complex within the ionogel through covalent chemical bonds, contrasting with the physisorbed ion liquids present in our most recent studies. This research on immobilised CT-active aromatic sensors forms the basis of the PhD work of Mr Adam Turner (supported through a Northern Ireland, Department of Education and Learning studentship). Public release date: 25 July 2017 Principal Investigator: Professor John Holbrey Experimenter: Ms Caithlin White Experimenter: Dr Tristan Youngs Experimenter: Mr Adam Turner DOI: 10.5286/ISIS.E.54809326 ISIS Experiment Number: RB1410169 Part Number: 1 Date of Experiment: 22 July 2014 Publisher: STFC ISIS Neutron and Muon Source Data format: RAW/Nexus Select the data format above to find out more about it. Data Citation The recommended format for citing this dataset in a research publication is as: [author], [date], [title], [publisher], [doi] For Example: Professor John Holbrey et al; (2014): Optically responsive ionogels II, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.5480932