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The Materials and Life Science Experimental Facility (MLF) at the Japan Proton Accelerator Research Complex (J-PARC) is a landmark large user-facility producing neutron and muon beams. Those beams feed over 20 beamlines hosting world-class instruments for the investigation of matter across the disciplines of materials science, solid state physics and chemistry, biological and life sciences, geology, engineering, and their wider applications. Neutron and muons can probe matter in very peculiar ways. They are sensitive to magnetism and hydrogen atoms, can penetrate materials deeply or probe surfaces, and allow one to investigate the fundamental dynamics of the materials. In the past three to four decades, neutron scattering has largely contributed to the development of modern technology, such as computers, mobile phone technology, electo-chemistry, the transportation industry, and the pharmaceutic industry. MLF is a world leader in such characterization technology and serves yearly to about 700 research experiments conducted from users of 34 countries around the world. The present book describes technical details of the proton accelerator, the neutron spallation source, the muon facility, and all the beamlines with engineering realization, specifications, and relevant examples.
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Over the decades, small-angle neutron scattering has became a definitive method for structural investigation on the mesoscale between a few Angstrom up to a few 100 nm. This makes it an indispensable tool for non-destructive material investigations in fields ranging from chemistry and biology, over material sciences to solid state physics, especially taking into account the fundamental nature of neutrons, which makes it possible to probe different isotopes and, therefore, enhance contrast by choosing an appropriate isotope distribution or to probe the spin state of the investigated materials. This Special Issue is dedicated to elucidate the advances made with SANS over the last few years, which includes new instrumentation, sample environment and experimental control, as well as novel approaches and experimental techniques. The ideas and approaches collected here will serve both the experienced experimenter as well as the novice to appraise whether their specific experimental setup is feasible with new ideas.
SANS --- neutron scattering --- instrument control --- data acquisition --- user facility --- GUI --- simulation --- GISANS --- BornAgain Software --- grazing incidence scattering --- small-angle neutron scattering --- SKADI --- ESS --- European Spallation Source --- sample environment --- 3D printed --- humidity chamber --- thin films --- dynamic light scattering --- small angle neutron scattering --- instrumentation --- microgels --- ultra-small-angle neutron scattering --- magnetoactive elastomer --- magnetorheological elastomer --- hysteresis --- restructuring of the filler --- foams --- colloidal superballs --- colloidal monolayers --- SAXS --- scattering --- form factor --- FTIR --- DLS --- semi-crystalline polymers --- proteins in buffer solution --- soft matter --- time-resolved --- sample environments --- small angle X-ray scattering --- SAS --- nanomaterials --- n/a
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Nucleic acids (RNA and DNA) and their chemical analogs have been utilized as building materials due to their biocompatibility and programmability. RNA, which naturally possesses a wide range of different functions, is now being widely investigated for its role as a responsive biomaterial which dynamically reacts to changes in the surrounding environment. It is now evident that artificially designed self-assembling RNAs, that can form programmable nanoparticles and supra-assemblies, will play an increasingly important part in a diverse range of applications, such as macromolecular therapies, drug delivery systems, biosensing, tissue engineering, programmable scaffolds for material organization, logic gates, and soft actuators, to name but a few. The current exciting Special Issue comprises research highlights, short communications, research articles, and reviews that all bring together the leading scientists who are exploring a wide range of the fundamental properties of RNA and DNA nanoassemblies suitable for biomedical applications.
cotranscriptional folding --- n/a --- RNA --- conditionally activated --- i-motif DNA --- spinal cord tumor --- fluorescence --- dynamic --- stability --- functional RNA --- ribozyme --- biological media --- RNA aptamers --- gene therapy --- biosensors --- viral vector --- ganciclovir --- RNA self-assembly --- RNA nanoparticle --- gene delivery --- riboswitch --- non-viral gene delivery --- NANPs --- silver nanoclusters --- small-angle neutron scattering --- contrast variation --- aptamers --- RNA logic --- fluorogenic RNA --- glioblastoma multiforme --- RNA interference --- nucleic acid nanoparticles --- immunostimulation --- aggregation --- small-angle X-ray scattering --- non-viral vector --- light-up aptamer --- nucleic acid therapeutic --- live-cell imaging --- DNA nanotechnology --- nucleic acid computing --- nanopores --- structural characterization --- siRNA --- suicide gene therapy --- nucleic acid nanoparticle --- cytosine rich sequences --- RNA nanotechnology --- logic gates --- serum --- conditional activation
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This book, titled “Ionic Conductive Membranes for Fuel Cells”, from the journal Membranes, discusses the state of the art and future developments in the field of polymer electrolyte membranes for fuel cells, an efficient and clean system for converting fuel into energy.
proton exchange membranes --- PEMFC --- PFSA annealing --- hydration --- nc index --- PPSU --- High IEC, CSPPSU --- activation --- PEMFCs --- PVA:CS polymer blend --- NH4I salt --- XRD and FESEM --- impedance --- dielectric properties --- TNM and LSV study --- fuel cell technology --- energy --- polymer electrolyte membrane fuel cells (PEMFCs) --- solid oxide fuel cells (SOFCs) --- direct methanol fuel cells (DMFCs) --- reverse electrodialysis --- Nafion --- brine --- semi-crystalline polymers --- small-angle neutron scattering --- bioremediation --- renewable energy --- organic pollutants --- electrogens --- wastewater --- proton exchange membrane fuel cells --- radical scavengers --- halloysite --- cerium oxide --- PEM --- PEFC --- ionomer --- polymer electrolyte membrane --- polymer electrolyte membrane fuel cell --- proton exchange membrane --- proton exchange membrane fuel cell --- n/a
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This collection of 10 papers includes original as well as review articles focused on the cholinesterase structural aspects, drug design and development of novel cholinesterase ligands, but also contains papers focused on the natural compounds and their effect on the cholinergic system and unexplored effects of donepezil.
Amaryllidaceae --- Narcissus pseudonarcissus cv. Carlton --- alkaloids --- carltonine A–C --- Alzheimer’s disease --- butyrylcholinesterase --- docking studies --- organophosphorus nerve agents --- oxime --- cholinesterase --- reactivation --- ventilation --- pharmacodynamics --- blood-brain barrier crossing --- acetylcholinesterase inhibitors --- bone healing --- osseointegration --- donepezil --- hemostasis --- acetylcholinesterase inhibitor --- dementia --- zebrafish --- behavior --- Alzheimer disease --- antioxidants --- butyrylcholinesterase inhibitors --- molecular modelling --- nutraceuticals --- phytochemicals --- acetylcholinesterase --- slow-binding inhibition --- transition state analog --- organophosphorus --- osmotic stress --- neutron scattering --- molecular dynamics --- MD simulations --- fluorene --- in vitro --- in silico --- multi-target directed ligands --- N-methyl-d-aspartate receptor --- molecular modeling --- reactivators --- reactivation process --- organophosphates --- docking --- hydrolysis --- molecular recognition --- catalysis --- inhibition --- n/a --- carltonine A-C --- Alzheimer's disease
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Molecular magnets show many properties not met in conventional metallic magnetic materials, i.e. low density, transparency to electromagnetic radiation, sensitivity to external stimuli such as light, pressure, temperature, chemical modification or magnetic/electric fields, and others. They can serve as “functional” materials in sensors of different types or be applied in high-density magnetic storage or nanoscale devices. Research into molecule-based materials became more intense at the end of the 20th century and is now an important branch of modern science. The articles in this Special Issue, written by physicists and chemists, reflect the current work on molecular magnets being carried out in several research centers. Theoretical papers in the issue concern the influence of spin anisotropy in the low dimensional lattice of the resulting type of magnet, as well as thermodynamics and magnetic excitations in spin trimers. The impact of external pressure on structural and magnetic properties and its underlying mechanisms is described using the example of Prussian blue analogue data. The other functionality discussed is the magnetocaloric effect, investigated in coordination polymers and high spin clusters. In this issue, new molecular magnets are presented: (i) ferromagnetic high-spin [Mn6] single-molecule magnets, (ii) solvatomagnetic compounds changing their structure and magnetism dependent on water content, and (iii) a family of purely organic magnetic materials. Finally, an advanced calorimetric study of anisotropy in magnetic molecular superconductors is reviewed.
molecular magnetism --- phase diagram --- superconductivity --- molecular magnets --- magnetism --- thermodynamics --- ?-d system --- cyclam --- critical behaviour --- redox --- exact diagonalization --- salicylamidoxime --- thermodynamic measurement --- magnetic conductor --- quantum magnet --- radical anion --- single crystal heat capacity measurement --- effect of high pressure --- square lattice --- single-molecule magnets --- cyano bridge --- Berezinskii-Kosterlitz-Thouless phase transition --- coordination polymers --- Prussian blue analogues --- chain --- antiferromagnetism --- dioxothiadiazole --- inelastic neutron scattering --- spin anisotropy --- rectangular lattice --- superexchange interaction --- Heisenberg exchange Hamiltonian --- Heisenberg --- S = 1/2 XXZ model --- antiferromagnetic coupling --- manganese(III) --- spin clusters --- magnetic properties --- magnetocaloric effect --- crystal structure --- copper(II) --- octacyanotungstate(V) --- octacyanometallates
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Cell membranes are complex structures able to contain the main elements of the cell and to protect them from the external surroundings, becoming the most fundamental interface in Biology. The main subject of this book is the study of the structure and characteristics of lipid membranes in a wide variety of environments, ranging from simple phospholipid membranes to complex systems including proteins, peptides, or oncogenes as well as the analysis of the interactions of the membrane components with small molecules and drugs. The scope of this book is to provide recent developments on membrane structure, composition and function by means of theoretical and experimental techniques, some of them combining computer simulations with available data obtained at the laboratory.This Special Issue aims to report brand new key contributions to the field and also to give an overview about the connection between experiments and computer simulations, addressing fundamental aspects and applied research in biological membranes, with particular attention paid to the applications of computer modeling and simulation to medicine.
peptide --- MD --- GUV --- LUV --- azo-amino acid --- KRas-4B --- mutation --- post-translational modification --- HVR --- anionic plasma membrane --- signaling --- cholesterol --- model membranes --- molecular dynamics --- calorimetry --- Schiff base --- imine --- benzimidazole --- 2,4-dihydroxybenzaldehyde --- neutron reflectometry --- X-ray reflectometry --- small-angle neutron scattering --- small-angle X-ray scattering --- molecular dynamics simulations --- scattering length density profile --- phospholipid membrane --- phosphatidylserine --- cancer cells --- MD simulation --- membrane permeability --- withaferin A --- withanone --- CAPE --- artepillin C --- membrane elasticity --- red blood cells --- hemodynamics --- hemorheology --- microfluidics --- benzothiadiazine derivatives --- drug design --- KCNE3 --- structural dynamics --- lipid bilayers --- molecular dynamics simulation --- membrane mimetic --- n/a
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The present collection of articles focuses on different aspects of topological-materials studies. Recent progress in both, theoretical and experimental, studies is covered in this Special Issue. A particular stress is given on different optical investigations, as well as on recent band-structure calculations. Besides, neutron scattering experiments, crystal growth, and a number of theoretical models for different topological systems are discussed.
topological insulators --- optical conductivity --- Dirac materials --- Weyl nodes --- screw rotation symmetry --- line node --- space group 19 --- space group 61 --- cyclotron resonance --- crystal growth --- optical floating zone method --- SmB6 --- Sm1-xCexB6 --- topological insulator --- kondo insulator --- topology --- chirality --- multifold semimetal --- optics --- DFT --- topological semimetal --- cobalt monosilicide --- mechanical deformation --- quantum anomalous Hall effect --- Faraday rotation --- terahertz spectroscopy --- inelastic neutron scattering --- topological materials --- anomalous Hall effect --- isotropic ferromagnet --- kagome --- frustrated magnetism --- skyrmion --- magnetization --- optical-conductivity scaling --- topological semimetals --- band structures --- high Chern numbers --- bulk-edge correspondence --- Weyl semimetals --- band-structure calculations --- optical response --- n/a
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By the late 1940s, and since then, the continuous development of dislocation theories have provided the basis for correlating the macroscopic time-dependent deformation of metals and alloys—known as creep—to the time-dependent processes taking place within the metals and alloys. High-temperature deformation and stress relaxation effects have also been explained and modeled on similar bases. The knowledge of high-temperature deformation as well as its modeling in conventional or unconventional situations is becoming clearer year by year, with new contemporary and better performing high-temperature materials being constantly produced and investigated.This book includes recent contributions covering relevant topics and materials in the field in an innovative way. In the first section, contributions are related to the general description of creep deformation, damage, and ductility, while in the second section, innovative testing techniques of creep deformation are presented. The third section deals with creep in the presence of complex loading/temperature changes and environmental effects, while the last section focuses on material microstructure–creep correlations for specific material classes. The quality and potential of specific materials and microstructures, testing conditions, and modeling as addressed by specific contributions will surely inspire scientists and technicians in their own innovative approaches and studies on creep and high-temperature deformation.
Larson–Miller parameter --- n/a --- visualization --- bond coat --- hydrogen --- poly-crystal --- Gibbs free energy principle --- constitutive equations --- creep damage --- DFT --- finite element method --- austenitic stainless steel --- strain rate sensitivity --- MCrAlY --- excess volume --- superalloy --- scanning electron microscopy --- creep buckling --- dislocation dynamics --- creep --- elevated temperature --- modelling --- size effect --- residual stress --- superalloy VAT 32 --- water vapor --- activation energy --- small angle neutron scattering --- superalloy VAT 36 --- metallic glass --- iron aluminides --- Gr.91 --- internal stress --- relaxation fatigue --- multiaxiality --- creep grain boundary --- grain boundary cavitation --- cavitation --- solute atom --- stress exponent --- external pressure --- P92 --- TMA --- low cycle fatigue --- nanoindentation --- high temperature --- FEM --- intrinsic ductility --- normalizing --- creep ductility --- creep rupture mechanism --- microstructural features --- simulate HAZ --- P92 steel --- glide --- ferritic–martensitic steel --- creep rupture --- cyclic softening
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This book describes the results of both theoretical and experimental research on many topical issues in intramolecular hydrogen bonding. Its great advantage is that the presented research results have been obtained using many different techniques. Therefore, it is an excellent review of these methods, while showing their applicability to the current scientific issues regarding intramolecular hydrogen bonds. The experimental techniques used include X-ray diffraction, infrared and Raman spectroscopy (IR), nuclear magnetic resonance spectroscopy (NMR), nuclear quadrupole resonance spectroscopy (NQR), incoherent inelastic neutron scattering (IINS), and differential scanning calorimetry (DSC). The solvatochromic and luminescent studies are also described. On the other hand, theoretical research is based on ab initio calculations and the Car–Parrinello Molecular Dynamics (CPMD). In the latter case, a description of nuclear quantum effects (NQE) is also possible. This book also demonstrates the use of theoretical methods such as Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Natural Bond Orbital (NBO), Non-Covalent Interactions (NCI) index, Molecular Tailoring Approach (MTA), and many others.
intramolecular interaction --- interaction energy --- hydrogen bond --- intramolecular hydrogen bonds --- deuterium isotope effects on chemical shifts --- isotope ratios --- hydrogen bond energies --- intramolecular hydrogen bonding --- high-accuracy extrapolation methods --- QTAIM --- non-covalent interactions --- local vibrational modes --- hydrogen bond (HB) --- intramolecular hydrogen bond (IHB) --- molecular tailoring approach (MTA) --- fragmentation methods --- bond energy estimation --- noncovalent interactions --- structures and binding energies --- charge-transfer interactions --- spin–spin coupling constants --- polymorphism --- isomerization --- phase transition --- nitro group --- matrix isolation --- IINS --- FT-IR --- Raman --- X-ray --- NQR --- DSC --- DFT --- Schiff base --- N-salicylidene aniline derivative --- photophysical properties --- solvatochromism --- Hirshfeld surface analysis --- amino-alcohols --- α-substitution --- beryllium bonds --- calculated infrared spectra --- interacting quantum atoms --- resonance-assisted hydrogen bond --- Schiff bases --- inelastic incoherent neutron scattering --- isotopic effect --- excited-state intramolecular proton transfer --- photochemistry --- photobiology --- quantum chemistry --- molecular dynamics --- ultrafast processes --- gas phase --- crystalline phase --- MP2 --- CCSD --- AIM --- SAPT --- nuclear quantum effects --- CPMD --- n/a --- spin-spin coupling constants
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