cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1920746-1
title: Quantification of water distribution in chalk/pile interface after pile installation

description: Carbon emissions, from electricity generation, is a significant contributor to global warming. With wind power maturing as a sustainable source of clean energy, wind farms are increasingly moving offshore to take advantage of higher wind speeds. However, a lack of understanding of how pile foundations in saturated chalk resist loading has led to industry-wide over-conservative safety factors. As a result, costs have increased by 50%. In this proposal, we intend to make use of IMAT to perform Neutron Computed Tomography on a physical simulation of pile installation in chalk. We expect to quantify and compare the difference of water content in the crushed chalk at the interface of the pile and the undisturbed chalk far away from the pile.
DOI: 10.5281/zenodo.3571070
title: Simulation of a POPE bilayer, lipid model based on OPLS-aa by Rog et al.

description: A 500 ns-long simulation of a bilayer consisting of 144 POPE lipids and 40 water molecules per lipid. All GROMACS-compatible input and output files are required. Topologies are provided by their original authors. If you use the topologies, please cite the papers indicated in the POPE.itp file.
DOI: 10.5281/zenodo.3571071
title: Simulation of a POPE bilayer, lipid model based on OPLS-aa by Rog et al.

description: A 500 ns-long simulation of a bilayer consisting of 144 POPE lipids and 40 water molecules per lipid. All GROMACS-compatible input and output files are required. Topologies are provided by their original authors. If you use the topologies, please cite the papers indicated in the POPE.itp file.
DOI: 10.5286/isis.e.rb1920025
title: Mechanistic Investigation of Host-Guest Molecular Interactions of Drug Nanoconfined within the Pores of Metal Organic Frameworks

description: We propose to employ the TOSCA spectrometer to preform inelastic neutron scattering of novel biocomposite systems, designated as drug@MOF. The aim is to measure the detailed vibrational spectra of a porous hybrid framework (host) such as ZIF-8, encapsulating a guest molecule, such as aspirin, caffeine, and 5-FU anticancer drugs. The proposed experiments will enable us to study the effects of host crystal morphology and pore configurations have on the confinement of drug molecules of different sizes. The results will reveal host-guest interactions associated with framework distortions and pore confinement effects, which will be central to the development of drug encapsulation and delivery strategies.
DOI: 10.5286/isis.e.rb1920133
title: Entropy change of protein and water during the denaturation of cytochrome P450s

description: Cytochrome P450s are ubiquitous hemeprotein monooxygenases that catalyse numerous biochemical reactions, and the investigation on them is of significance to both the protein engineering and human health. We found that the thermophilic cytochrome P450, CYP119, may achieve both greater thermal stability and higher structural flexibility simultaneously by keeping larger entropy at the native state. Although we have measured the thermodynamic curves during the denaturation of both CYP101A1 and CYP119, its quite difficult to distinguish the entropy change of protein and water. We believe water molecules play an important role of protein stability, especially in the functional state. Fortunately, combining inelastic neutron scattering and protein perdeuteration, we may obtain the density of states of protein and water, respectively, and calculate the entropy change.
DOI: 10.5286/isis.e.rb1920133-1
title: Entropy change of protein and water during the denaturation of cytochrome P450s

description: Cytochrome P450s are ubiquitous hemeprotein monooxygenases that catalyse numerous biochemical reactions, and the investigation on them is of significance to both the protein engineering and human health. We found that the thermophilic cytochrome P450, CYP119, may achieve both greater thermal stability and higher structural flexibility simultaneously by keeping larger entropy at the native state. Although we have measured the thermodynamic curves during the denaturation of both CYP101A1 and CYP119, its quite difficult to distinguish the entropy change of protein and water. We believe water molecules play an important role of protein stability, especially in the functional state. Fortunately, combining inelastic neutron scattering and protein perdeuteration, we may obtain the density of states of protein and water, respectively, and calculate the entropy change.
DOI: 10.5286/isis.e.rb1920603
title: An INS investigation of Cu/ZnO catalysts for methanol synthesis via CO2 hydrogenation

description: The prospect of producing methanol via the hydrogenation of CO2 over copper based catalysts is an exciting area of research that has been invigorated by the realization that bimetallic catalysts can convey favourable yields for extended periods of time-on-stream. Previous work by Lennon and Parker on Cu catalysts using MAPS (RB1310078) established the suitability of this reaction to interrogation by INS. The present study seeks to obtain the post-reaction vibrational spectra of two new methanol synthesis catalyst formulations (Cu-Pd/ZnO and Cu-Ag/ZnO) and to compare the spectra to that of a reference Cu/ZnO sample.
DOI: 10.5286/isis.e.rb1920603-1
title: An INS investigation of Cu/ZnO catalysts for methanol synthesis via CO2 hydrogenation

description: The prospect of producing methanol via the hydrogenation of CO2 over copper based catalysts is an exciting area of research that has been invigorated by the realization that bimetallic catalysts can convey favourable yields for extended periods of time-on-stream. Previous work by Lennon and Parker on Cu catalysts using MAPS (RB1310078) established the suitability of this reaction to interrogation by INS. The present study seeks to obtain the post-reaction vibrational spectra of two new methanol synthesis catalyst formulations (Cu-Pd/ZnO and Cu-Ag/ZnO) and to compare the spectra to that of a reference Cu/ZnO sample.
DOI: 10.5286/isis.e.rb1920673
title: Na-Ion Dynamics in the Solid Solution Battery Compound Ca1-xNaxM2O4 with M = Cr, V

description: The compounds belonging to the series of TMOs NaM2O4 (M = Ti, V, Mn, Cr) share the same interesting properties: they are all Q1D metallic antiferromagnets with the Na ions located in the center of 1D metal-oxide octahedra channels which are thought to be privileged direction of high mobility for Na-ion diffusion. The aim of the proposed investigation is to characterize the Na-ion dynamics in the members of the series NaM2O4 with M = V, Cr focusing on the diffusion along the 1D channels using LF-uSR. Furthermore, we aim to study how the Na-ion dynamics change by introducing defects into the channels by substituting Na for Ca within solid solution Cax-1NaxM2O4. These outcomes would complete the results already obtained in ISIS for related compounds and, in a wider perspective, could provide a general description of phenomena occurring in low dimensional batteries affected by defects.
DOI: 10.5286/isis.e.rb1920673-1
title: Na-Ion Dynamics in the Solid Solution Battery Compound Ca1-xNaxM2O4 with M = Cr, V

description: The compounds belonging to the series of TMOs NaM2O4 (M = Ti, V, Mn, Cr) share the same interesting properties: they are all Q1D metallic antiferromagnets with the Na ions located in the center of 1D metal-oxide octahedra channels which are thought to be privileged direction of high mobility for Na-ion diffusion. The aim of the proposed investigation is to characterize the Na-ion dynamics in the members of the series NaM2O4 with M = V, Cr focusing on the diffusion along the 1D channels using LF-uSR. Furthermore, we aim to study how the Na-ion dynamics change by introducing defects into the channels by substituting Na for Ca within solid solution Cax-1NaxM2O4. These outcomes would complete the results already obtained in ISIS for related compounds and, in a wider perspective, could provide a general description of phenomena occurring in low dimensional batteries affected by defects.
DOI: 10.5286/isis.e.rb2000104
title: Chipir commercial access: Cisco Systems Inc

description: Chipir commercial access: Cisco Systems Inc
DOI: 10.5286/isis.e.rb2000104-1
title: Chipir commercial access: Cisco Systems Inc

description: Chipir commercial access: Cisco Systems Inc
DOI: 10.5519/qd.mvomatju
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (4484587 records)
DOI: 10.5281/zenodo.3571416
title: Neuropeptides from Sepia officinalis

description: Dataset of transcripts annotated as neuropeptides and proteines predicted as precursors in de novo transcriptome of <em>Sepia officinalis</em> ( BioProject ID : PRJNA242869) Reference : Neuropeptidome of the Cephalopod <em>Sepia officinalis</em>: Identification, Tissue Mapping, and Expression Pattern of Neuropeptides and Neurohormones during Egg Laying. J Proteome Res. 2016 Jan 4;15(1):48-67. doi: 10.1021/acs.jproteome.5b00463. Epub 2015 Dec 18.<br> <br> Zatylny-Gaudin C(1)(2), Cornet V(1)(2), Leduc A(1)(2), Zanuttini B(3), Corre E(4), Le Corguillé G(4), Bernay B(1)(5), Garderes J(6), Kraut A(7)(8)(9), Couté Y(7)(8)(9), Henry J(1)(2)(5).<br> <br> Author information: <br> (1)Normandy University , F-14032 Caen, France.<br> (2)Normandy University , UMR BOREA MNHN, UPMC, UCBN, CNRS-7208, IRD-207, F-14032 Caen, France.<br> (3)Normandy University , GREYC, UMR CNRS 6072, F-14032 Caen, France.<br> (4)UPMC, CNRS, FR2424, ABiMS, Station Biologique, 29680 Roscoff, France.<br> (5)Post Genomic Platform PROTEOGEN, Normandy University , SF ICORE 4206, F-14032 Caen, France.<br> (6)Center for Marine Research, "Ruder Boskovic" Institute , HR-52210 Rovinj, Croatia.<br> (7)Univ. Grenoble Alpes , iRTSV-BGE, F-38000 Grenoble, France.<br> (8)CEA, iRTSV-BGE, F-38000 Grenoble, France.<br> (9)INSERM, BGE, F-38000 Grenoble, France.
DOI: 10.5281/zenodo.3571417
title: Neuropeptides from Sepia officinalis

description: Dataset of transcripts annotated as neuropeptides in de novo transcriptome of <em>Sepia officinalis</em> ( BioProject ID : PRJNA242869) Reference : Neuropeptidome of the Cephalopod <em>Sepia officinalis</em>: Identification, Tissue Mapping, and Expression Pattern of Neuropeptides and Neurohormones during Egg Laying. J Proteome Res. 2016 Jan 4;15(1):48-67. doi: 10.1021/acs.jproteome.5b00463. Epub 2015 Dec 18.<br> <br> Zatylny-Gaudin C(1)(2), Cornet V(1)(2), Leduc A(1)(2), Zanuttini B(3), Corre E(4), Le Corguillé G(4), Bernay B(1)(5), Garderes J(6), Kraut A(7)(8)(9), Couté Y(7)(8)(9), Henry J(1)(2)(5).<br> <br> Author information: <br> (1)Normandy University , F-14032 Caen, France.<br> (2)Normandy University , UMR BOREA MNHN, UPMC, UCBN, CNRS-7208, IRD-207, F-14032 Caen, France.<br> (3)Normandy University , GREYC, UMR CNRS 6072, F-14032 Caen, France.<br> (4)UPMC, CNRS, FR2424, ABiMS, Station Biologique, 29680 Roscoff, France.<br> (5)Post Genomic Platform PROTEOGEN, Normandy University , SF ICORE 4206, F-14032 Caen, France.<br> (6)Center for Marine Research, "Ruder Boskovic" Institute , HR-52210 Rovinj, Croatia.<br> (7)Univ. Grenoble Alpes , iRTSV-BGE, F-38000 Grenoble, France.<br> (8)CEA, iRTSV-BGE, F-38000 Grenoble, France.<br> (9)INSERM, BGE, F-38000 Grenoble, France.
DOI: 10.5286/isis.e.rb1920014
title: Understanding the Influence of Acidity on the Diffusion of Water in Zeolites

description: The conversion of methanol to hydrocarbons over ZSM-5 zeolite catalysts exists within the framework of obtaining gasoline fuel and high-value petrochemicals such as propylene sustainably from bio-feedstock. The initial steps of the reaction are highly debated as methanol and its derivative, dimethyl ether, and water compete for ZSM-5 catalytic active sites. Also, water reduces the reaction rate and increases ZSM-5 lifetime. This work aims to understand how the movement of water affects this competitive bonding process and catalyst stability. We aim to quantify and compare the mobility of water in ZSM-5 with different acidic site densities (Si/Al = 25, 36 and 135). The experimental data obtained will further be quantitatively analysed to decouple the processes of bonding and release from the active sites. This is required to understand and predict the behaviour of ZSM-5 zeolite catalysts.
DOI: 10.5286/isis.e.rb1920014-1
title: Understanding the Influence of Acidity on the Diffusion of Water in Zeolites

description: The conversion of methanol to hydrocarbons over ZSM-5 zeolite catalysts exists within the framework of obtaining gasoline fuel and high-value petrochemicals such as propylene sustainably from bio-feedstock. The initial steps of the reaction are highly debated as methanol and its derivative, dimethyl ether, and water compete for ZSM-5 catalytic active sites. Also, water reduces the reaction rate and increases ZSM-5 lifetime. This work aims to understand how the movement of water affects this competitive bonding process and catalyst stability. We aim to quantify and compare the mobility of water in ZSM-5 with different acidic site densities (Si/Al = 25, 36 and 135). The experimental data obtained will further be quantitatively analysed to decouple the processes of bonding and release from the active sites. This is required to understand and predict the behaviour of ZSM-5 zeolite catalysts.
DOI: 10.5286/isis.e.rb1920025-1
title: Mechanistic Investigation of Host-Guest Molecular Interactions of Drug Nanoconfined within the Pores of Metal Organic Frameworks

description: We propose to employ the TOSCA spectrometer to preform inelastic neutron scattering of novel biocomposite systems, designated as drug@MOF. The aim is to measure the detailed vibrational spectra of a porous hybrid framework (host) such as ZIF-8, encapsulating a guest molecule, such as aspirin, caffeine, and 5-FU anticancer drugs. The proposed experiments will enable us to study the effects of host crystal morphology and pore configurations have on the confinement of drug molecules of different sizes. The results will reveal host-guest interactions associated with framework distortions and pore confinement effects, which will be central to the development of drug encapsulation and delivery strategies.
DOI: 10.5286/isis.e.rb1920464
title: Effect of formulation method and lipid composition on liposome lamellarity

description: Liposomes are vesicles comprising a phospholipid membrane bilayer around an aqueous core. They are well-established in the fields of drug delivery and diagnostics. To translate formulations from bench to bedside, their structure and morphology must be precisely understood. Specifically, characterising lamellarity (number of bilayers) in vesicle populations is crucial as it influences release kinetics and encapsulation efficiency. We have characterised the effect of formulation method and lipid composition on vesicle lamellarity in phosphocholine vesicles. Here, we propose applying these models to study phospholipid-based vesicles which more closely represent those in pharmaceutical formulations, which include cholesterol, and positively and negatively charged lipids. The results are highly significant when designing vesicle formulations for applications in diagnostics and drug delivery.
DOI: 10.5286/isis.e.rb1920517
title: The effect of volume fractions of phases on the strain and stress partitioning behavior in a duplex stainless steel

description: To change the volume fraction of each phase can affect the mechanical properties of a multiphase material. The stress and strain partitioning can be different by changing the volume fraction of each phase. This may further influence the work hardening behavior of each phase to optimize the mechanical properties of the samples. In order to study the effect of volume fractions on the strain and stress partitioning in a duplex stainless steel, we are proposing to perform in-situ neutron diffraction measurements on five tailored samples with different volume fractions of phases. By studying this we can clarify the mechanism of the effect of phases volume fractions on strain and stress partitioning behavior. This may provide a reference when designing a new material with a good combination of strength and ductility.
DOI: 10.5286/isis.e.rb1920517-1
title: The effect of volume fractions of phases on the strain and stress partitioning behavior in a duplex stainless steel

description: To change the volume fraction of each phase can affect the mechanical properties of a multiphase material. The stress and strain partitioning can be different by changing the volume fraction of each phase. This may further influence the work hardening behavior of each phase to optimize the mechanical properties of the samples. In order to study the effect of volume fractions on the strain and stress partitioning in a duplex stainless steel, we are proposing to perform in-situ neutron diffraction measurements on five tailored samples with different volume fractions of phases. By studying this we can clarify the mechanism of the effect of phases volume fractions on strain and stress partitioning behavior. This may provide a reference when designing a new material with a good combination of strength and ductility.
DOI: 10.5286/isis.e.rb1920555
title: A search for the signatures of time reversal symmetry breaking in some superconducting elements

description: Time reversal symmetry (TRS) breaking in a superconductor is often taken as evidence of unconventional pairing states. The recent observation of TRS breaking in several noncentrosymmetric (NCS) superconductors, (materials that lack a centre of inversion), has added to the list of materials that exhibit this rare effect. However, the observation of TRS breaking in some related centrosymmetric superconductors has called in to question the role that the structure plays in producing TRS breaking. We propose to search for the signature of TRS breaking in the superconducting elements, La, Ir, Re, Os, Ta and V. These elements were selected as they are in superconductors that appear to break TRS, or are materials with large nuclear moments. This study will will allow us to better understand the role inversion symmetry plays in controlling the appearance of TRS breaking in superconductors.
DOI: 10.5286/isis.e.rb1920555-1
title: A search for the signatures of time reversal symmetry breaking in some superconducting elements

description: Time reversal symmetry (TRS) breaking in a superconductor is often taken as evidence of unconventional pairing states. The recent observation of TRS breaking in several noncentrosymmetric (NCS) superconductors, (materials that lack a centre of inversion), has added to the list of materials that exhibit this rare effect. However, the observation of TRS breaking in some related centrosymmetric superconductors has called in to question the role that the structure plays in producing TRS breaking. We propose to search for the signature of TRS breaking in the superconducting elements, La, Ir, Re, Os, Ta and V. These elements were selected as they are in superconductors that appear to break TRS, or are materials with large nuclear moments. This study will will allow us to better understand the role inversion symmetry plays in controlling the appearance of TRS breaking in superconductors.
DOI: 10.5286/isis.e.rb1810585-1
title: Magnetically frustrated coordination polymers as Quantum Spin Liquid candidates

description: Magnetic coordination polymers have emerged as potential candidates to behave as Quantum Spin Liquids (QSLs). The QSL is a state of matter proposed by Anderson in 1973, where, due to magnetic frustration, the spins fluctuate in a liquid-like state even at zero temperature. In this proposal we explore three magnetically frustrated organic-inorganic materials in the form of coordination polymer oxalates with honeycomb type structures. Two of these are bimetallic honeycomb lattice compounds containing Ru(III)/Ru(II) and Ru(III)/Cu(II) that are strong candidates to give Kitaev QSLs due to significant spin-orbit coupling . The third is a Co(II) compound with a hyperhoneycomb structure that is also a highly frustrated QSL candidate. Low temperature muSR measurements will be used to test and evaluate the properties of these candidate QSL materials.
DOI: 10.5286/isis.e.rb1920308
title: Copy of: Inelastic Neutron Scattering on Activated Phyllosilicate Catalysts

description: We propose to study a model phyllosilicate catalyst that, upon brief thermal treatment, releases OH groups from its surface to generate pockets of coordinatively unsaturated metal sites in proximity to deprotonated OH groups. This surface structure makes the materials highly effective at performing oxidation and hydrogenation reactions. The proposed experiment will consist of two parts. The first will focus on the in situ activation of the Ni3Si2O5(OH)4 phyllosilicate in order to better understand the structure of the bulk materials. The second phase of the experiment will characterize the ability of the phyllosilicate to activate small molecules. These experiments will generate new knowledge about the mechanism for activating small molecules during catalytic reactions and will greatly assist in the design of new heterogeneous catalysts.
DOI: 10.5286/isis.e.rb1920308-1
title: Copy of: Inelastic Neutron Scattering on Activated Phyllosilicate Catalysts

description: We propose to study a model phyllosilicate catalyst that, upon brief thermal treatment, releases OH groups from its surface to generate pockets of coordinatively unsaturated metal sites in proximity to deprotonated OH groups. This surface structure makes the materials highly effective at performing oxidation and hydrogenation reactions. The proposed experiment will consist of two parts. The first will focus on the in situ activation of the Ni3Si2O5(OH)4 phyllosilicate in order to better understand the structure of the bulk materials. The second phase of the experiment will characterize the ability of the phyllosilicate to activate small molecules. These experiments will generate new knowledge about the mechanism for activating small molecules during catalytic reactions and will greatly assist in the design of new heterogeneous catalysts.
DOI: 10.5286/isis.e.rb1920464-1
title: Effect of formulation method and lipid composition on liposome lamellarity

description: Liposomes are vesicles comprising a phospholipid membrane bilayer around an aqueous core. They are well-established in the fields of drug delivery and diagnostics. To translate formulations from bench to bedside, their structure and morphology must be precisely understood. Specifically, characterising lamellarity (number of bilayers) in vesicle populations is crucial as it influences release kinetics and encapsulation efficiency. We have characterised the effect of formulation method and lipid composition on vesicle lamellarity in phosphocholine vesicles. Here, we propose applying these models to study phospholipid-based vesicles which more closely represent those in pharmaceutical formulations, which include cholesterol, and positively and negatively charged lipids. The results are highly significant when designing vesicle formulations for applications in diagnostics and drug delivery.
DOI: 10.5286/isis.e.rb1920676
title: Micelle Formation in Lanthanide-Based DES

description: Deep eutectic solvents (DES) share many features with ionic liquids (ie. tunable physicochemical properties) which makes them viable green solvents that are less toxic than typical ILs. The most studied DES are mixtures of organic salts and hydrogen bond donors (HBD), that form strongly hydrogen-bonded room temperature liquids however "Type IV" DES are composed of inorganic salts with similar HBD. Our initial studies on lanthanide nitrate hydrate:urea mixtures show that these solvents have low viscosity, but high surface tensions, similar to those of water, and appear to also support micellization. Here we propose to study nonionic and cationic micelles in cerium nitrate hydrate:urea to determine micelle structures and properties in these novel solvents with a view to applying them as soft templates to create porous ceria for catalysis applications.