cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2420123
title: Unraveling the mysteries of an intramolecular hydrogen bonding defined by the phosphoryl group

description: Hydrogen bonds (HBs) drive many reactions, forming transition metal complexes, drug…protein interactions, and assembling biological structures. The functions of HBs follow their nature and strength. Recent studies revealed a mixed nature of HB, where not only electrostatics govern their stability and topology, but additional effects (i.e., charge transfer, dispersion, etc.) determine the utility of particular systems as molecular or supramolecular synthon. Our studies focus on phosphorylated hydroquinolinoles prone to forming intramolecular hydrogen bonds between the enol and phosphoryl groups. The formation of a planar quasi-ring by the hydrogen bond suggests resonance-assisted hydrogen bond (RAHB). However, the geometrical parameters of the HB shed new light on the nature of the observed interaction. Instead of the expected C-O bond shortening, we observed its elongation. The shortening may be an effect of the electronic structure of the strongly polar phosphoryl group described by negative hyperconjugation formalism, weakening the resonance effect directed from the phosphoryl to the enol group. The question guiding this proposal is related to the nature of intramolecular HBs as defined by the O-H…O=P synthon. A critical issue that helps answer this question is the experimental determination of this system's exact geometry, including the hydrogen atom's precise position.
DOI: 10.5286/isis.e.rb2420123-1
title: Unraveling the mysteries of an intramolecular hydrogen bonding defined by the phosphoryl group

description: Hydrogen bonds (HBs) drive many reactions, forming transition metal complexes, drug…protein interactions, and assembling biological structures. The functions of HBs follow their nature and strength. Recent studies revealed a mixed nature of HB, where not only electrostatics govern their stability and topology, but additional effects (i.e., charge transfer, dispersion, etc.) determine the utility of particular systems as molecular or supramolecular synthon. Our studies focus on phosphorylated hydroquinolinoles prone to forming intramolecular hydrogen bonds between the enol and phosphoryl groups. The formation of a planar quasi-ring by the hydrogen bond suggests resonance-assisted hydrogen bond (RAHB). However, the geometrical parameters of the HB shed new light on the nature of the observed interaction. Instead of the expected C-O bond shortening, we observed its elongation. The shortening may be an effect of the electronic structure of the strongly polar phosphoryl group described by negative hyperconjugation formalism, weakening the resonance effect directed from the phosphoryl to the enol group. The question guiding this proposal is related to the nature of intramolecular HBs as defined by the O-H…O=P synthon. A critical issue that helps answer this question is the experimental determination of this system's exact geometry, including the hydrogen atom's precise position.
DOI: 10.5286/isis.e.rb2420526-1
title: Dynamic SANS study of vanish blanching

description: Paintings are artistic expression in soft materials: their component polymers, dispersions and emulsions are well-known to soft matter physics and ideal for investigation by SANS. Working with London museums, we aim to use SANS to characterize and understand blanching, a leading open challenge in modern conservation. When exposed to water, many traditional varnishes suffer irreversible damage and become opaque. The corresponding changes to their structure are caused by the growth of nanoscopic pores that scatter light. The appearance and evolution of these pores is suggestive of spinodal decomposition, minimising the interfacial area between a hydrophobic varnish polymer and water invasion into its initially invisible pores. SANS can non-invasively probe this process, providing key observations for models of polymer-solvent interactions to predict blanching damage accumulation. It can also reveal changes in varnish structure before blanching becomes visible, e.g. for mapping out damage risk to inform conservation decisions. Here, we build on preliminary work to understand blanching as part of an ISIS Development PhD Studentship on “Art, soft matter and SANS”. We have demonstrated that blanching is readily observable on Sans2d, with two distinct timescales: water invasion followed by structural changes that continue over weeks. In this proposal, we aim, through a series of SANS measurements to probe these two processes, to provide a comprehensive view of varnish blanching.
DOI: 10.3535/ntg-d0c-mvm
title: Teucrium montbretii subsp. montbretii

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/rl7-t4j-zja
title: Lamiaceae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420203
title: Nanoscale Spin Misalignment in Nd-Fe-B permanent magnets induced by Grain Surface Functionalization

description: We propose a magnetic SANS study to investigate the impact of feedstock modification and laser powder bed fusion processing parameters on magnetic microstructure and spin misalignment in additively manufactured magnets. Surface modification of the micron-sized Nd-Fe-B feedstock powder using nanoscale Ag and ZrB2 particles was shown to greatly enhance the hard magnetic properties of the manufactured magnets. Using magnetic SANS, we will investigate the magnetization reversal process in these materials on the nanoscale, to enhance our understanding of additive manufacturing processing and its influence on the macroscopic magnetic behavior.
DOI: 10.5286/isis.e.rb2420203-1
title: Nanoscale Spin Misalignment in Nd-Fe-B permanent magnets induced by Grain Surface Functionalization

description: We propose a magnetic SANS study to investigate the impact of feedstock modification and laser powder bed fusion processing parameters on magnetic microstructure and spin misalignment in additively manufactured magnets. Surface modification of the micron-sized Nd-Fe-B feedstock powder using nanoscale Ag and ZrB2 particles was shown to greatly enhance the hard magnetic properties of the manufactured magnets. Using magnetic SANS, we will investigate the magnetization reversal process in these materials on the nanoscale, to enhance our understanding of additive manufacturing processing and its influence on the macroscopic magnetic behavior.
DOI: 10.5286/isis.e.rb2420526
title: Dynamic SANS study of vanish blanching

description: Paintings are artistic expression in soft materials: their component polymers, dispersions and emulsions are well-known to soft matter physics and ideal for investigation by SANS. Working with London museums, we aim to use SANS to characterize and understand blanching, a leading open challenge in modern conservation. When exposed to water, many traditional varnishes suffer irreversible damage and become opaque. The corresponding changes to their structure are caused by the growth of nanoscopic pores that scatter light. The appearance and evolution of these pores is suggestive of spinodal decomposition, minimising the interfacial area between a hydrophobic varnish polymer and water invasion into its initially invisible pores. SANS can non-invasively probe this process, providing key observations for models of polymer-solvent interactions to predict blanching damage accumulation. It can also reveal changes in varnish structure before blanching becomes visible, e.g. for mapping out damage risk to inform conservation decisions. Here, we build on preliminary work to understand blanching as part of an ISIS Development PhD Studentship on “Art, soft matter and SANS”. We have demonstrated that blanching is readily observable on Sans2d, with two distinct timescales: water invasion followed by structural changes that continue over weeks. In this proposal, we aim, through a series of SANS measurements to probe these two processes, to provide a comprehensive view of varnish blanching.
DOI: 10.3535/309-7e1-v99
title: Sedum pallidum M. Bieb.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/ftd-83h-0ek
title: Anarrhinum forskaohlii subsp. forskaohlii

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310655-2
title: Real Time in-situ Mineral Carbonation for CO2 Utilisation and Permanent Sequestering - QENS tracking

description: We propose real-time in situ tracking of CO2-mineralisation reactions for long-term sequestering of CO2(gas) in carbonates. Both Na and Mg-carbonates are currently under investigation a the atomistic/nanoscopic, trhough meso- and micro-scopic to bulk scales. The output carbonates stabilise CO2 as solid-minerals [i.e. Na/Mg-CO3]; added-value products in the infrastructure, fertiliser, pulp&paper and other industries. Our work at the bulk scale involves the production of multi-kg scales of carbonates under industrial conditions and relevant raw-material (im)purities, with subsequent use as fillers/additives to concretes of standard sizes and subsequent compliance testing (ISO1920-4, size:15x15x15cm, compressive-strength). We seek to further resolve the fundamental phenomena and processes underlying the reaction kinetics and responsible for product identities and purities. In this case QENS measurements on OSIRIS/IRIS will provide valuable information on the manifold rotational (and other!) dynamics of these systems and processes.
DOI: 10.5286/isis.e.rb2420407
title: Magnetic Structure of the spin-1/2 antiferromagnetic XXZ chain PbCo2V2O8 in a longitudinal magnetic field

description: The exotic physical behavior of the ACo2V2O8 family in zero field as well as in a longitudinal field (parallel to the spin direction) which encompasses many complex magnetic phases and excitations are key to the study of fundamental physics concepts of the spin-1/2 antiferromagnet chain with XXZ anisotropy. The aim of this experiment is to investigate the magnetic structure of the new family member PbCo2V2O8. We are particularly interested in whether an incommensurate Longitudinal spin density wave can be found above Hc1 = 2.7 T and an incommensurate canted transverse antiferromagnet exists above Hc2 = 4.6T, or whether the order in this compound is different from the other family members.
DOI: 10.5286/isis.e.rb2420407-1
title: Magnetic Structure of the spin-1/2 antiferromagnetic XXZ chain PbCo2V2O8 in a longitudinal magnetic field

description: The exotic physical behavior of the ACo2V2O8 family in zero field as well as in a longitudinal field (parallel to the spin direction) which encompasses many complex magnetic phases and excitations are key to the study of fundamental physics concepts of the spin-1/2 antiferromagnet chain with XXZ anisotropy. The aim of this experiment is to investigate the magnetic structure of the new family member PbCo2V2O8. We are particularly interested in whether an incommensurate Longitudinal spin density wave can be found above Hc1 = 2.7 T and an incommensurate canted transverse antiferromagnet exists above Hc2 = 4.6T, or whether the order in this compound is different from the other family members.
DOI: 10.3535/92v-3d4-ym9
title: Euphorbia glyptosperma Engelm.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310020-4
title: Local nuclear dynamics of protons in a molecular water pipe.

description: Atoms in molecules that are self-assembled exhibit unique local dynamical features. In the presence of self-assembly, the vibrational contributions to thermodynamic potentials, and in consequence, the chemical reactivity, are completely different from their counterparts in bulk materials. Of all the assemblies, water channels or single-ﬁle water wires have attracted a lot of attention due to their biological relevance. In our recent work, we focused our attention on the serendipitous discovery that an exact 2:1 ratio of water and 2,2,6,6-tetramethylpiperidine (TMP) self-assembles into a 3D structure that exhibits molecular water channels. Overall, the long tube-like rods mirror the internal structure of the compound and can be described as a pseudo-tetragonal arrangement of TMP molecules that host, in the middle, a channel ﬁlled with water molecules, the whole assembly held together by hydrogen bonding interactions. A high degree of local disorder in the water–TMP complex structure and relatively isotropic atomic displacement parameters of hydrogen atoms in water channels let us suggest water transport in the channels via proton transfer with a Grotthuss-type mechanism. Motivated by this, we propose to concurrently employ incident neutron energy-dependent transmission (NT) and NCS on Vesuvio to investigate the interplay between the local structure and dynamics in TMP/H2O and TMP/D2O systems at 10K and 100K.
DOI: 10.5286/isis.e.rb2469104
title: Self-assembly of photoresponsive, mixed micelles: from worms to vesicles

description: In this work we will investigate the promising self-assembly behaviour of a mixed surfactant system comprising oleyl amidopropyl betaine (OAPB): a zwitterionic surfactant known to spontaneously form viscoelastic wormlike micelles4; and azoTAB: a photoresponsive, cationic surfactant capable of undergoing structural isomerisation from exposure to ultraviolet and visible light. The study will therefore involve small-angle neutron scattering (SANS) measurements to characterise the combined assembly of OAPB/azoTAB mixed micelles in water, to devise a light-controllable micellar fluid that can reversibly switch between wormlike and vesicular micelles.
DOI: 10.5286/isis.e.rb2469104-1
title: Self-assembly of photoresponsive, mixed micelles: from worms to vesicles

description: In this work we will investigate the promising self-assembly behaviour of a mixed surfactant system comprising oleyl amidopropyl betaine (OAPB): a zwitterionic surfactant known to spontaneously form viscoelastic wormlike micelles4; and azoTAB: a photoresponsive, cationic surfactant capable of undergoing structural isomerisation from exposure to ultraviolet and visible light. The study will therefore involve small-angle neutron scattering (SANS) measurements to characterise the combined assembly of OAPB/azoTAB mixed micelles in water, to devise a light-controllable micellar fluid that can reversibly switch between wormlike and vesicular micelles.
DOI: 10.3535/b4r-atk-kk1
title: Trifolium boissieri Guss.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/ejb-72x-k8x
title: Poa annua L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2410407
title: Co-Processing of Lignin and Petroleum Compounds on a Mesoporous Silica Catalyst-MAPS

description: Co-processing is used to produce drop-in fuel from biomass-derived compounds without requiring major changes or modifications of existing reactors. In this context, oxygen removal through hydrodeoxygenation (HDO) is an important process for utilisation of lignin compounds. Whereas for petroleum hydrotreating process, most atoms to be removed are sulphur via hydrodesulphurisation (HDS). We have previously studied the interaction of lignin compounds on a molybdenum-clay based HDO catalyst and found that adsorption via H-bonding is essential to prevent carbon deposition that leads to catalyst deactivation. We now wish to extend the work using a co-processing scheme which involves both HDO and HDS. In this work, adsorption studies of lignin compound (guaiacol) and organic sulphur model compound (benzethiol) will be studied by inelastic neutron scattering (INS) to understand the interaction and possibility of catalytic mechanism of simultaneous C-O and C-S cleavage on a catalyst surface.
DOI: 10.5286/isis.e.rb2410407-1
title: Co-Processing of Lignin and Petroleum Compounds on a Mesoporous Silica Catalyst-MAPS

description: Co-processing is used to produce drop-in fuel from biomass-derived compounds without requiring major changes or modifications of existing reactors. In this context, oxygen removal through hydrodeoxygenation (HDO) is an important process for utilisation of lignin compounds. Whereas for petroleum hydrotreating process, most atoms to be removed are sulphur via hydrodesulphurisation (HDS). We have previously studied the interaction of lignin compounds on a molybdenum-clay based HDO catalyst and found that adsorption via H-bonding is essential to prevent carbon deposition that leads to catalyst deactivation. We now wish to extend the work using a co-processing scheme which involves both HDO and HDS. In this work, adsorption studies of lignin compound (guaiacol) and organic sulphur model compound (benzethiol) will be studied by inelastic neutron scattering (INS) to understand the interaction and possibility of catalytic mechanism of simultaneous C-O and C-S cleavage on a catalyst surface.
DOI: 10.5286/isis.e.rb2420220-1
title: THE ANALYSIS OF SURFACTANT EFFECTIVENESS TESTING IN ENHANCED OIL RECOVERY PROCESS USING NEUTRON IMAGING TECHNIQUE
DOI: 10.34816/ifao.archives.232859
title: SAQQARA_nb_1994_03336

description: Référence : nb_1994_03336<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/ym3-htk-a0b
title: Pastinaca clausii (Ledeb.) Calest.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/yr1-27c-0w0
title: Viola striata Aiton

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310229-2
title: Dynamics-function correlation in photosynthetic water oxidation

description: Photosystem II (PSII) is a multi-subunit pigment-protein complex responsible for initiating the first step of oxygenic photosynthesis. By acting as a complex molecular machine, PSII uses a series of one-electron photoexcitations to simultaneously drive two-electron reduction reactions and four-electron oxidation reactions. Understanding how PSII orchestrates such a complex set of reactions is important to efforts to develop catalysts for solar fuel production, and the answer lies in part on protein dynamics. While QENS has already been used to link the PSII reduction reactions to protein dynamics, the PSII oxidation reactions have not yet been correlated. As the temperature- and hydration-dependence of the PSII oxidation reactions suggests a dynamics-function correlation, we propose using QENS (combined with complementary EPR experiments) to investigate the role of protein dynamics in the PSII oxidation reactions.
DOI: 10.5286/isis.e.rb2420220
title: THE ANALYSIS OF SURFACTANT EFFECTIVENESS TESTING IN ENHANCED OIL RECOVERY PROCESS USING NEUTRON IMAGING TECHNIQUE
DOI: 10.5286/isis.e.rb2420350-1
title: Investigating the source of the electron in perylene and naphthalene diimides

description: Our group has been investigating the use of perylene bisimides and naphthalene diimides for the use in applications such as chromic displays and in organic photovoltaics. The suitability of these materials for such applications comes from the stable formation of a radical anion or dianion in water which can be created by the use of UV light or eletrochemically. Often these materials are used as oxygen sensors as the presence of the oxygen will oxidise, or prevent the formation of the radical. However, our materials do not have this sensitivity and our materials are used in air and non degassed water. The stability of this radical (spanning from hours to days depending on the formulation) has been attributed to the morphology or aggregate formed being able to stabilise or protect the radical from oxidation. One question we can not answer for these materials is where is the electron needed for the reduction of the material. Here we will use SANS to determine whether the structures present in solution are responsible for the formation of the radical, or whether the radical is coming from the solvent itself.
DOI: 10.3535/1g1-rq5-43s
title: Schedonorus arundinaceus (Schreb.) Dumort.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/52w-mqd-azn
title: Donatia fascicularis J. R. Forst. & G. Forst.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2410563
title: Thermal expansion of Earth minerals to mantle temperatures: benchmark data for ab initio and finite strain models

description: The chemistry, mineralogy and temperature of Earth’s interior are the most fundamental properties of our planet, but because direct access is limited we must infer them from seismological observations. This requires knowledge of the properties for Earth's minerals at mantle P&T. Unfortunately, experimental measurements are sparse, such that finite-strain extrapolations or ab-initio calculations are required. However, the accuracy of neither method is demonstrated, and no data to test these techniques exists. Here we will measure the thermal expansivity of forsterite and periclase (two abundant mantle minerals) to temperatures of the mantle adiabat. This will allow us to benchmark the accuracy of current approaches and build correction routines if required, to improve the accuracy of calcualtions and/or extrapolations.
DOI: 10.5286/isis.e.rb2410563-1
title: Thermal expansion of Earth minerals to mantle temperatures: benchmark data for ab initio and finite strain models

description: The chemistry, mineralogy and temperature of Earth’s interior are the most fundamental properties of our planet, but because direct access is limited we must infer them from seismological observations. This requires knowledge of the properties for Earth's minerals at mantle P&T. Unfortunately, experimental measurements are sparse, such that finite-strain extrapolations or ab-initio calculations are required. However, the accuracy of neither method is demonstrated, and no data to test these techniques exists. Here we will measure the thermal expansivity of forsterite and periclase (two abundant mantle minerals) to temperatures of the mantle adiabat. This will allow us to benchmark the accuracy of current approaches and build correction routines if required, to improve the accuracy of calcualtions and/or extrapolations.
DOI: 10.5286/isis.e.rb2420350
title: Investigating the source of the electron in perylene and naphthalene diimides

description: Our group has been investigating the use of perylene bisimides and naphthalene diimides for the use in applications such as chromic displays and in organic photovoltaics. The suitability of these materials for such applications comes from the stable formation of a radical anion or dianion in water which can be created by the use of UV light or eletrochemically. Often these materials are used as oxygen sensors as the presence of the oxygen will oxidise, or prevent the formation of the radical. However, our materials do not have this sensitivity and our materials are used in air and non degassed water. The stability of this radical (spanning from hours to days depending on the formulation) has been attributed to the morphology or aggregate formed being able to stabilise or protect the radical from oxidation. One question we can not answer for these materials is where is the electron needed for the reduction of the material. Here we will use SANS to determine whether the structures present in solution are responsible for the formation of the radical, or whether the radical is coming from the solvent itself.
DOI: 10.34816/ifao.archives.232860
title: SAQQARA_nb_1994_03337

description: Référence : nb_1994_03337<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/q08-xg0-68n
title: Bromus carinatus Hook. & Arn.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.