cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1810117
title: HD dynamics in ice XVII

description: The proposing team has recently obtained important neutron scattering results on samples of different kind of ice containing molecular hydrogen (sII and sH hydrogen-filled clathrate hydrates), measured on TOSCA, disclosing the quantum dynamics of the guest H2 molecules inside the host cages. This proposal aims to study HD molecules filling the newly discovered ice XVII, still formed by molecular hydrogen and water, but having a different crystal structure than clathrate hydrates. This system, due to its high porosity and fast hydrogen release, might have a relevance for hydrogen storage applications. The molecular cross section of HD, in contrast with that of para-H2, is such that both the centre-of-mass and rotational bands will appear with marked intensity in the spectrum.
DOI: 10.5286/isis.e.rb1810241
title: SANS study of the interaction of model plant leaf waxes with non-ionic surfactants

description: The understanding of the plant wax-surfactant interaction process is crucial to the development of more effective pesticide and fungicide formulations, essential for improving food production whilst reducing environmental impact. It is widely recognised that the detergency actions of surfactants can hugely influence the transport properties of both water and active ingredients through the waxy leaf surface, however the role of the different wax components is not well understood.The aim of this work is to study how long-chain alcohols and alkyl-esters (the main components that make up wheat and barley waxes) interact with non-ionic CnEm micelles. This study will enable us to determine how representative the alcohol and ester chains are in the reconstituted waxes and to observe the influence of these component chains upon the miceller shape and structure through solubilisation.
DOI: 10.5286/isis.e.rb1810428
title: SANS study of the effects of leucine-isoleucine sequences on the self-assembly of amphiphilic short peptides

description: In this work, we have selected a group of short peptides containing 4-5 Ile (I) and 1 Lys (K) and examined the effects of sequential substitution of one I by L on nanostructuring. Through extensive studies by AFM and TEM, we found that sequential replacements can hugely affect nanostructures via altering peptide packing, layer thickness and twisting. This is because L disfavors hydrogen bonding whilst I encourages it. These structural effects affect how molecules can align and form layers and extend to higher orders of structures. Because these sizes are in the order of a few nanometers and difficult to image but are ideal for SANS measurements. SANS2d is preferred because of its high structural sensitivity and wider Q range to cover weak signals and different size ranges. We request 3 days of SANS2d to undertake the tasks planned.
DOI: 10.5286/isis.e.rb1810824
title: The Effects of Zeolite Expansion on Molecular Diffusion

description: Zeolites are porous materials that can absorb other molecules, which makes them useful in a number of fields. When they absorb molecules, they change size, either shrinking or swelling. This process is not well understood, so I want to investigate how gas molecules move in the pores when the pores are filled to different extents and how their motion is affected by the expansion and contraction of the zeolite.
DOI: 10.5286/isis.e.rb1810828
title: Investigation of the interfacial spin texture in ferromagnetically doped topological insulator bilayers using neutron wave guiding effects

description: We propose to make use of neutron wave guiding effects to enhance interfacial sensitivity and study the spin texture of individual interfaces between ferromagnetically doped topological insulator layers and ferromagnetically doped topological insulator and antiferromagnetic layers. By making use of magnetic wave guiding effects we will greatly enhance the sensitivity of the neutron measurement to small interfacial effects. Topological insulators are one of the most important recent discoveries in condensed matter physics and gaining control of the surface state by introducing a band gap is crucial for their potential application in new types of electronics devices but also allows the appearance of new quantum phenomena.
DOI: 10.5517/ccdc.csd.cc214b4p
title: CCDC 1880991: Experimental Crystal Structure Determination

description: Related Article: Tawseef Ahmad Dar, Reshu Tomar, Rasel Mohammad Mian, Muniappan Sankar, Mannar Ram Maurya|2019|RSC Advances|9|10405|doi:10.1039/C8RA09825E
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21gsw6
title: CCDC 1891058: Experimental Crystal Structure Determination

description: Related Article: Bhavna Dwivedi, Ashutosh Shrivastava, Lalita Negi, Dinabandhu Das|2019|Cryst.Growth Des.|19|2519|doi:10.1021/acs.cgd.9b00145
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21gsx7
title: CCDC 1891059: Experimental Crystal Structure Determination

description: Related Article: Bhavna Dwivedi, Ashutosh Shrivastava, Lalita Negi, Dinabandhu Das|2019|Cryst.Growth Des.|19|2519|doi:10.1021/acs.cgd.9b00145
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21jqq1
title: CCDC 1892913: Experimental Crystal Structure Determination

description: Related Article: Veronica Iuliano, Carmen Talotta, Carmine Gaeta, Annunziata Soriente, Margherita De Rosa, Silvano Geremia, Neal Hickey, Benedetta Mennucci, Placido Neri|2019|Org.Lett.|21|2704|doi:10.1021/acs.orglett.9b00683
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5286/isis.e.rb1710212
title: Atomic-Scale Structure of Mixed-Metal Carbo-nitrides From Total Neutron Scattering

description: Our aim is to use total neutron scattering to determine pair distribution functions that will allow us to examine the atomic-scale structure of some new mixed-metal carbide-nitride materials. The materials are prepared using a milder route than conventional methods and they are being investigated in catalysis. We require detail atomic-scale structural models to understand how their synthesis might be tuned to make materials with desirable properties. Neutrons provide a unique approach to this problem since the scattering lengths of the elements will provide good contrast compared to X-rays to provide high resolution pair distribution functions that will allow us to examine distortions from the average crystal structure and local (in)homogeneity.
DOI: 10.5286/isis.e.rb1710355
title: Determination of the absorbed amount and location of a hydrophobic drug in surfactant monolayers

description: Many drugs are both poorly water-soluble (hydrophobic) and lipophilic in nature and are therefore incorporated into surfactant micelles and monolayers. As the incorporation of drug into surfactant monolayers is expected to  mirror its distribution in surfactant micelles, the study of drug distribution into surfactant monolayers should provide useful information about the nature and extent of drug solubilisation. However, to date very little work has been undertaken to determine the amount of drug incorporated and the extent of its penetration into surfactant monolayers. The present study will determine the amount and distribution of the testosterone enanthate into monolayers formed by a range of C12 surfactants of varying head group at the air/water surface. The study will provide invaluable information in understanding the preferred location of drug in surfactant micelles.
DOI: 10.5286/isis.e.rb1710383
title: Exploring the interplay of phase segregation and hydrogen bonding in folded polymers

description: The controlled folding of individual polymer chains into single-chain polymeric nanoparticles(SCPNs) has received considerable attention over the last couple of years. By combining the fields of small molecule self-assembly and polymer chemistry, unique macromolecular architectures are obtained. Not only are such systems interesting from a fundamental point of view, because of their resemblance to protein, their unique ability to create nanoparticles with well-organized structured domains makes it a modular platform for applications like catalysis, sensing and drug delivery. Since structure and function are closely related, we aim to acquire more in-depth insight in the folding behavior, structure and the dynamics of such polymeric systems. Hereto, we study water-soluble polymers grafted with structuring supramolecular motives, as well as aliphatic units using scattering techniques.
DOI: 10.5286/isis.e.rb1720099
title: ND on stressed Austempered Ductile Iron

description: We propose to investigate the deformation states of two different grades of austempered ductile irons (ADIs) pre-strained through tensile tests. ADIs microstructures consist of two phases, high vol. fractions of ferrite (dep. on the grade) and metastable austenite with high carbon content. There is little literature on the microplasticity of the dual phase structures in ADIs. In the softer ADI 800 there is about 30% v/v of austenite that increases the ductility, and the structure is coarser than the stronger ADI 1050 with less austenite. The comparison of the two different grades of ADIs is also important to understand the contribution of the two phases to the macroscopic deformation of ADIs. Through ND, wide volumes of the inner strained materials can be analysed, and microplasticity mechanisms in the two phases can be revealed and correlated to the macroscopic flow behaviours of ADIs.
DOI: 10.5286/isis.e.rb1720367
title: Measuring the reflectivity from molten chocolate sandwiches

description: Molten chocolate is a dense suspension of solids (mainly sugar) in oil, to which surfactants have been added to improve the flow properties, either during manufacture or in the consumers mouth ('mouth feel'). To obtain the structural details of the interfacial film of surfactants we have turned to neutron reflectivity. By spin-coating a 50-60 nm thick sucrose film onto silicon we have been able to learn that the lecithin component forms into a lamellar-like structure. When we can use an oil with a sufficiently high deuterium content we have also been able to determine the comb polymer (PGPR) distribution. We could do this in a flow cell for the medium chain triglyceride that is a model for the shorter fractions of cocoa butter, but for the majority component we have to use  expensive  deuterated triolein. Here we will use micron-thick films of surfactant containing deuterated triolein.
DOI: 10.5286/isis.e.rb1810122
title: The application of INS to characterise iron based Fischer-Tropsch catalysts active for the production of lower olefins from synthesis gas

description: In conjunction with an industrial partner (Sasol), the applicants have previously used INS measurements performed on the MAPS spectrometer to characterise a series of iron based Fischer-Tropsch synthesis catalysts after various regimes of reaction testing. Most recently (RB1610413), the programme of work has been extended to examine the highly lucrative Fischer-Tropsch-to-olefins process that requires the addition of specific chemical promoters to shift the product distribution from high molecular weight linear alkanes to low molecular weight olefins. This proposal seeks to use INS to determine how a particular combination of chemical modifiers can affect the evolutionary phase of the catalyst conditioning process.This proposal is a re-submission (RB1620205); the original beamtime was cancelled due to spectrometer flux problems that seriously compromised spectral acquisition.
DOI: 10.5517/ccdc.csd.cc212s97
title: CCDC 1879508: Experimental Crystal Structure Determination

description: Related Article: Patrice Kenfack Tsobnang, Emrah Hastürk, Dominik Fröhlich, Emmanuel Wenger, Pierrick Durand, John Lambi Ngolui, Claude Lecomte, Christoph Janiak|2019|Cryst.Growth Des.|19|2869|doi:10.1021/acs.cgd.9b00097
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc212sb8
title: CCDC 1879509: Experimental Crystal Structure Determination

description: Related Article: Patrice Kenfack Tsobnang, Emrah Hastürk, Dominik Fröhlich, Emmanuel Wenger, Pierrick Durand, John Lambi Ngolui, Claude Lecomte, Christoph Janiak|2019|Cryst.Growth Des.|19|2869|doi:10.1021/acs.cgd.9b00097
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc212sc9
title: CCDC 1879510: Experimental Crystal Structure Determination

description: Related Article: Patrice Kenfack Tsobnang, Emrah Hastürk, Dominik Fröhlich, Emmanuel Wenger, Pierrick Durand, John Lambi Ngolui, Claude Lecomte, Christoph Janiak|2019|Cryst.Growth Des.|19|2869|doi:10.1021/acs.cgd.9b00097
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc212sdb
title: CCDC 1879511: Experimental Crystal Structure Determination

description: Related Article: Patrice Kenfack Tsobnang, Emrah Hastürk, Dominik Fröhlich, Emmanuel Wenger, Pierrick Durand, John Lambi Ngolui, Claude Lecomte, Christoph Janiak|2019|Cryst.Growth Des.|19|2869|doi:10.1021/acs.cgd.9b00097
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21m3qj
title: CCDC 1895207: Experimental Crystal Structure Determination

description: Related Article: Mateusz Garbicz, Lechosław Latos-Grażyński|2019|Angew.Chem.,Int.Ed.|58|6089|doi:10.1002/anie.201901808
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21m7c9
title: CCDC 1895320: Experimental Crystal Structure Determination

description: Related Article: Wei-Jun Kong, Lars H. Finger, João C. A. Oliveira, Lutz Ackermann|2019|Angew.Chem.,Int.Ed.|58|6342|doi:10.1002/anie.201901565
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21m7db
title: CCDC 1895321: Experimental Crystal Structure Determination

description: Related Article: Wei-Jun Kong, Lars H. Finger, João C. A. Oliveira, Lutz Ackermann|2019|Angew.Chem.,Int.Ed.|58|6342|doi:10.1002/anie.201901565
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5286/isis.e.rb1720043
title: Antimicrobial peptide-loaded nanogels and their interaction with lipid bilayers

description: Due to increasing antibiotic resistance, bacteria membrane disrupting antimicrobial peptides (AMPs) are of increasing interest as alternatives to classical antibiotics. AMPs are easily degraded in the chemical and enzymatic environment in the body, requiring a protecting drug delivery system (DDS) to ensure effect after administration. Nanogels, designed to be biocompatible, provide a water-rich environment where the AMP can maintain its function. Preliminary work has shown that that combining the AMP with a nanogel improves the membrane disruption. We propose to study a nanogel-AMP formulation and it's interaction with a bacteria model lipid bilayer to elucidate the mechanism of action for this system. This data will be key to understanding the observed synergistic effect between nanogel and AMP that has to date proved impossible using our lab based techniques.
DOI: 10.5286/isis.e.rb1720495
title: Systematic investigation of unexplained scattering in TOF-SESANS measurements

description: The development of SESANS as a measurement probe of structures with length scales in the size range of 100nm-20micrometers has progressed steadily over the past 5-10 years. The current drive to incorporate data analysis code into the standard SANS analysis  package SASView is part of an significant effort to make the technique more accessible to the SANS user community. There is however an on-going problem with the analysis of time-of-flight SESANS data when compared to that gathered on monochromatic instruments such as the one at TU-Delft. It has been difficult to overlay or compare data taken at ISIS and TUDelft and this has been an on-going source of difficulty and discussion.
DOI: 10.5286/isis.e.rb1800009
title: A study of nanoprobe size changes within a gel for a remote strain detection system

description: We have created a new probe that is able to remotely measure the strain within injectable gels. In this set of experiments we aim to measure the performance of the probe within a model gel. The data to be obtained will enable us to confirm our other experimental data in a unique way that is not possible using other techniques.
DOI: 10.5286/isis.e.rb1810048
title: Catalytic Hydrodeoxygenation of a Lignin Model Compound - TOSCA

description: Bio-oil can be obtained from the pyrolysis of biomass and maintains a closed carbon cycle with no net increase in atmospheric CO2 level, making the environment cleaner. However, the high content of oxygenates in bio-oil result in low heating values, chemical and thermal instability, and immiscibility with hydrocarbon fuels. One effective upgrading process is hydrotreatment using hydrodeoxygenation catalysts. We have synthesised a novel support for the catalyst based on bentonite clays by the pillarization technique, i.e. NiMoS/PILC and results showed that our catalysts were superior to commercial NiMoS/Al2O3. We would like to understand the details of the interaction between the catalyst and the adsorbate by using guaiacol as a lignin model compound. INS is ideally suited to investigation as shown by previous work on the closely related CoMo/Al2O3 hydrodesulfurisation catalyst.
DOI: 10.5286/isis.e.rb1810064
title: Inelastic neutron scattering investigation of Mg-K-phosphate cements reaction products

description: Mg-K phosphate cements (MPC) are used for nuclear waste encapsulation, bone repair, and in civil engineering. The chemical nature of the first amorphous reaction product is matter of research. Another critical aspect is the fast hardening of MPC. The reaction rate is slowed down by adding boric acid. But the retarding mechanism is unknown. Information on reaction products and retarding mechanism is of relevance because directly related to the development of the microstructure, and, consequently, to the properties (e.g. mechanical, adhesive, deterioration) of MPC for applications.  The aim of the proposed experiment is to use incoherent inelastic neutron scattering to shed light on the nature of the reaction products and the retarding mechanism, in order to support/complete our previous results (including those from a recent Xpress beamtime) and help in the design of new innovative MPCs.
DOI: 10.5286/isis.e.rb1810345
title: Investigating the speciation of hydrocarbonaceous deposits formed during oxidative dehydrogenation of propane

description: Propene plays an important role in various petro-chemical applications, such as the production of polypropylene and acrylic acid, but is dependent on the fluctuating prices of oil and natural gas. It is normally produced from stream cracking of naphtha, however there is a trend to crack lighter alkanes such as ethane  and so less propene is produced. Another, smaller scale propene production route is needed, two reactions are envisaged, the energy intensive propane dehydrogenation (PD) and exothermic oxidative dehydrogenation of propane (ODH). Unfortunately, a selective and durable catalyst is yet to be found.This project aims to investigate adsorbed hydrogenous species found on a MoO3/Al2O3 catalyst, precursors for propane ODH and catalyst deactivation during (PD). Measurements on the MAPS spectrometer will aid our assignment of recently recorded spectra recorded on TOSCA (Sept '17).
DOI: 10.5286/isis.e.rb1810548
title: Optimizing micellar drug solubilisation using surfactant designed with a hydrophobe matched to that of the drug

description: In our recent research at Kings we have shown that significant increases in micellar drug solubilization can be achieved by matching' the hydrophobe of a drug with the hydrophobe of the surfactant. We have shown proof-of-principle by means of solubilization studies carried out for ibuprofen and indomethacin using the surfactant Triton-X-100 - which has a hydrophobe similar to ibuprofen and dissimilar to that of indomethacin. We subsequently hypothesized that sodium 4-isobutylbenzene sulfonate - which has a hydrophobe even more closely matched to that of ibuprofen - would exhibit even better drug solubilzation, and showed that this was indeed the case.SANS studies of these systems are proposed to determine the structure of the micellar aggregates of sodium 4-isobutylbenzene sulfonate (4IBS) and the structure of these micelles with incorporated ibuprofen and indomethacin.