jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: J. L. Musfeldt | Zhenxian Liu | Diego López‐Alcalá | Yan Duan | Alejandro Gaita‐Ariño | José J. Baldoví | Eugenio Coronado
Source: Magnetochemistry (article, 2023-02-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Vibronic Relaxation Pathways in Molecular Spin Qubit Na9[Ho(W5O18)2]·35H2O under Pressure In order to explore how spectral sparsity and vibronic decoherence pathways can be controlled in a model qubit system with atomic clock transitions, we combined diamond anvil cell techniques with synchrotron-based far infrared spectroscopy and first-principles calculations to reveal the vibrational response of Na9[Ho(W5O18)2]·35H2O under compression. Because the hole in the phonon density of states acts to reduce the overlap between the phonons and f manifold excitations in this system, we postulated that pressure might move the HoO4 rocking, bending, and asymmetric stretching modes that couple with the MJ = ±5, ±2, and ±7 levels out of resonance, reducing their interactions and minimizing decoherence processes, while a potentially beneficial strategy for some molecular qubits, pressure slightly hardens the phonons in Na9[Ho(W5O18)2]·35H2O and systematically fills in the transparency window in the phonon response. The net result is that the vibrational spectrum becomes less sparse and the overlap with the various MJ levels of the Ho3+ ion actually increases. These findings suggest that negative pressure, achieved using chemical means or elongational strain, could further open the transparency window in this rare earth-containing spin qubit system, thus paving the way for the use of device surfaces and interface elongational/compressive strains to better manage decoherence pathways. Quantum decoherence ; Qubit ; Phonon ; Diamond anvil cell ; Electron paramagnetic resonance ; Chemistry ; Relaxation (psychology) ; Spectroscopy ; Molecular physics ; Physics ; Condensed matter physics ; Quantum mechanics ; Quantum Magnetism in coordination complexes ; Advanced NMR Techniques and Applications ; Lanthanide and Transition Metal Complexes
Authors: G. Udhaya Sankar
Source: International Journal Of Engineering & Applied Sciences (article, 2023-08-01)
Field: Materials Science — Materials Chemistry

Generalized Programming Idea for Making the Thermoelectric Device Using MATLAB Software for Cu2Bi2Te3 and Cu2Sb2Te3 Device fabrication using simulation process and modeling are one of the most leading researches in present days. Here, the Thermoelectric Device performance is analyzed with basic coding using MATLAB software. The MATLAB based fabrication of thermoelectric generator lead to analysis the power efficiency and ZT performance for the materials (Cu2Bi2Te3 and Cu2Sb2Te3). All parameters were optimized and the function output (Figure of Merit) was 2.59 (no unit) for Cu2Bi2Te3 and 0.657 (no unit) for Cu2Sb2Te3. MATLAB ; Thermoelectric generator ; Fabrication ; Computer science ; Software ; Coding (social sciences) ; Thermoelectric effect ; Figure of merit ; Computational science ; Generator (circuit theory) ; Power (physics) ; Electronic engineering ; Engineering drawing ; Engineering ; Operating system ; Mathematics ; Physics Advanced Thermoelectric Materials and Devices ; Heat Transfer and Optimization ; Advanced Thermodynamics and Statistical Mechanics
Authors: Rafat Mohammadi | Mohammad Reza Ghaderi | Ebrahim Hajian
Source: Preprints.org (preprint, 2023-10-02)
Field: Materials Science — Materials Chemistry

A Molecular Dynamics Simulation Study of In- and Cross-Plane Thermal Conductivity of Bilayer Graphene Efficient thermal management of modern electronics requires the use of thin films with highly anisotropic thermal conductivity. Such films enable the effective dissipation of excess heat along one direction while simultaneously providing thermal insulation along the perpendicular direction. In this study, we investigate the thermal conductivity of bilayer graphene (BLG) sheets using non-equilibrium molecular dynamics, examining both in-plane and cross-plane thermal conductivities. The in-plane thermal conductivity of 10 nm × 10 nm BLG with zigzag and armchair edges at room temperature is found to be around 204 W/m.K and 124 W/m.K, respectively. The in-plane thermal conductivity of BLG increases with sheet length. For all sizes, BLG with a zigzag edge exhibits higher thermal conductivity than that of the armchair edge, with this difference becoming more pronounced as the lengths of the sheets increase. In addition, increasing temperature from 300 K to 600 K decreases the in-plane thermal conductivity of a 10 nm× 10 nm zigzag BLG by about 34%. Similarly, the application of a 12.5% tensile strain induces a 51% reduction in its thermal conductivity compared to the strain-free values. Armchair configurations exhibit similar responses to variations in temperature and strain, but with less sensitivity. Furthermore, the cross-plane thermal conductivity of BLG at 300 K is estimated to be 0.05 W/m·K, significantly lower than the in-plane results by approximately four orders of magnitude. The cross-plane thermal conductance of BLG decreases with increasing temperatures, specifically, at 600 K, its value is almost 16% of that observed at 300 K. Thermal conductivity ; Zigzag ; Materials science ; Graphene ; Condensed matter physics ; Bilayer ; Composite material ; Nanotechnology ; Physics ; Chemistry ; Geometry ; Membrane Thermal properties of materials ; Graphene research and applications ; Diamond and Carbon-based Materials Research
Authors: Molly Lightowler | Shuting Li | Xiao Ou | Jungyoun Cho | Ao Li | Gerhard Höfer | Jiaoyan Xu | Taimin Yang | Xiaodong Zou | Ming Lü | Hongyi Xu
Source: ChemRxiv (preprint, 2023-05-19)
Field: Materials Science — Materials Chemistry

Phase identification and discovery of hidden crystal forms in a polycrystalline pharmaceutical sample using high-throughput 3D electron diffraction 3D electron diffraction (3D ED), also known as MicroED, has shown great potential in crystal structure determination in materials, small organic molecules, and macromolecules. In this work, a high-throughput 3D ED method has been implemented to identify six phases in an active pharmaceutical ingredient, griseofulvin (GSF). Batch data collection under low-dose conditions using the widely available commercial software EPU-D (Thermo Fisher Scientific) was combined with semi-automated data processing and clustering to collect and process over 100 datasets over three days. Accurate unit cell parameters obtained from 3D ED data allowed identification of GSF Forms III, I, GSF-and PEG IC-I, as well as three additional phases undetected in powder X-ray diffraction data, namely GSF II, GSF-V and a new phase GSF-PEG IC-II. Their structures were directly determined by 3D ED. Through structure analysis, we discovered polymorphism within inclusion complexes built from the same clinical drug-polymer combination. These results demonstrate the ability of the high-throughput method to accurately reveal the phase information of complex, beam-sensitive crystallisation products, which is significant for drug design where crystal form screening is crucial for the overall efficacy of the drug product. Materials science ; Crystallization ; Throughput ; Identification (biology) ; Powder diffraction ; Diffraction ; Computer science ; Crystallography ; Chemistry ; Physics ; Optics ; Organic chemistry ; Biology Enzyme Structure and Function ; X-ray Diffraction in Crystallography ; Crystallization and Solubility Studies
Authors: Aleksandras Sevcik | Žilvinas Rinkevičius | Diana Adlienė
Source: Gels (article, 2023-12-01)
Field: Chemistry — Organic Chemistry

Radiation-Driven Polymerisation of Methacrylic Acid in Aqueous Solution: A Chemical Events Monte Carlo Study This study employed a coarse-grained Monte Carlo (MC) simulation to investigate the radiation-induced polymerisation of methacrylic acid (MAA) in an aqueous solution. This method provides an alternative to traditional kinetic models, enabling a detailed examination of the micro-structure and growth patterns of MAA polymers, which are often not captured in other approaches. In this work, we generated multiple clones of a simulation box, each containing a specific chemical composition. In these simulations, every coarse-grained (CG) bead represents an entire monomer. The growth function, defined by the chemical behaviour of interacting substances, was determined through repeated random sampling. This approach allowed us to simulate the complex process of radiation-induced polymerisation, enhancing our understanding of the formation of poly(methacrylic acid) hydrogels at a microscopic level; while Monte Carlo simulations have been applied in various contexts of polymerisation, this study's specific approach to modelling the radiation-induced polymerisation of MAA in an aqueous environment, utilising the data obtained by quantum chemistry modelling, with an emphasis on micro-structural growth, has not been extensively explored in existing studies. This understanding is important for advancing the synthesis of these hydrogels, which have potential applications in diverse fields such as materials science and medicine. Methacrylic acid ; Polymerization ; Monte Carlo method ; Aqueous solution ; Self-healing hydrogels ; Monomer ; Polymer ; Materials science ; Kinetic Monte Carlo ; Biological system ; Chemistry ; Chemical engineering ; Chemical physics ; Statistical physics ; Polymer chemistry ; Physics ; Physical chemistry ; Organic chemistry ; Mathematics Advanced Polymer Synthesis and Characterization ; Advanced Radiotherapy Techniques ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Kisung Kang | Saud Bin Anooz | Jutta Schwarzkopf | Christian Carbogno
Source: arXiv (Cornell University) (preprint, 2023-11-22)
Field: Materials Science — Materials Chemistry

Spontaneous polarization in NaNbO$_{3}$ film on NdGaO$_{3}$ and DyScO$_{3}$ substrates Pure NaNbO$_{3}$ is an antiferroelectric material at room temperature that irreversibly transforms to a ferroelectric polar state when subjected to an external electrical field or lattice strain. Experimentally, it has been observed that NaNbO$_{3}$ films grown on NdGaO$_{3}$ exhibit an electrical polarization along the [001]$_{\mathrm{PC}}$ direction, whereas films on DyScO$_{3}$ substrates exhibit a polarization along the [011]$_{\mathrm{PC}}$ direction. These effects have been attributed to the realization of different lattice symmetries in the films due to the incorporation of lattice strain imposed by the use of oxide substrates with different lattice parameters. However, the underlying atomistic mechanisms of the resulting phase symmetry in the films are hardly clear, given that NaNbO$_{3}$ features a diverse and complex phase diagram. In turn, these also impede a straightforward tailoring and optimization of the resulting macroscopic properties on different substrates. To clarify this issue, we perform all-electron first-principles calculations for several potential NaNbO$_{3}$ polymorphs under stress and strain. The computed properties, including the ferroelectric polarization, reveal that an orthorhombic $Pmc2_{1}$ phase is realized on NdGaO$_{3}$ substrates since this is the only phase with an out-of-plane polarization under a compressive strain. Conversely, the monoclinic $Pm$ phase is consistent for the samples grown on DyScO$_{3}$ substrate, since this phase exhibits a spontaneous in-plane polarization along [011]$_{\mathrm{PC}}$ under tensile strain. Ferroelectricity ; Monoclinic crystal system ; Antiferroelectricity ; Materials science ; Condensed matter physics ; Polarization (electrochemistry) ; Lattice (music) ; Phase diagram ; Orthorhombic crystal system ; Tensile strain ; Crystal structure ; Crystallography ; Phase (matter) ; Dielectric ; Ultimate tensile strength ; Physics ; Chemistry ; Composite material ; Optoelectronics Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Acoustic Wave Resonator Technologies
Authors: Stephen L. Flores | Junju Mu | Christopher P. Cabry | Joseph D. Peterson | Sergio Carrillo De Hert | Lisa Morrison | Ian P. Stott | Joanne L. Cook | Andrew J. Masters | Christopher Hardacre | Carlos Avendaño
Source: The Journal of Chemical Physics (article, 2023-08-01)
Field: Chemistry — Organic Chemistry

Microstructural and thermodynamic characterization of wormlike micelles formed by polydisperse ionic surfactant solutions For industrial applications of self-assembled wormlike micelles, measurement and characterization of a micellar material's microstructure and rheology are paramount for the development and deployment of new high-performing and cost-effective formulations. Within this workflow, there are significant bottlenecks associated with experimental delays and a lack of transferability of results from one chemistry to another. In this work, we outline a process to predict microscopic and thermodynamic characteristics of wormlike micelles directly from rheological data by combining a more robust and efficient fitting algorithm with a recently published constitutive model called the Toy Shuffling model [J. D. Peterson and M. E. Cates, J. Rheol. 64, 1465-1496 (2020) and J. D. Peterson and M. E. Cates, J. Rheol. 65, 633-662 (2021)]. To support this work, linear rheology measurements were taken for 143 samples comprising a common base formulation of commercial sodium lauryl ether sulfate, cocamidopropyl betaine, and salt (NaCl). The steady state zero shear viscosity evident in linear rheology was measured in duplicate via direct steady and oscillatory shear experiments. Fitting the collected data to the model, we found trends in the microstructural and thermodynamic characteristics that agree with molecular dynamics simulations. These trends validate our new perspective on the parameters that inform the study of the relationship between chemical formulation and rheology. This work, when implemented at scale, can potentially be used to inform and test strategies for predicting self-assembled micellar structures based on chemical formulation. Rheology ; Viscosity ; Micelle ; Thermodynamics ; Materials science ; Work (physics) ; Characterization (materials science) ; Chemistry ; Nanotechnology ; Physical chemistry ; Physics ; Aqueous solution Surfactants and Colloidal Systems ; Material Dynamics and Properties ; Rheology and Fluid Dynamics Studies
Authors: Valentina Mărăscu | Cristian Stancu | T. Acsente | Anca Bonciu | Catalin Constantin | Gheorghe Dinescu
Source: Coatings (article, 2023-02-24)
Field: Materials Science — Materials Chemistry

Low-Temperature H2/D2 Plasma–W Material Interaction and W Dust Production for Fusion-Related Studies In this paper, results concerning hydrogen and deuterium plasma (RF, 13.56 MHz) interactions with tungsten surfaces, were reported. We used the Hollow-Cathode (HC) configuration for plasma–tungsten surface interaction experiments, along with the collection of tungsten dust, at different distances. Further on, the plasma-exposed tungsten surfaces and the collected dust were morphologically analyzed by contact profilometry, scanning electron microscopy, and energy dispersive spectroscopy measurements, along with chemical investigations by the X-ray photoelectron spectroscopy technique. The results showed that exposing the tungsten surfaces to the hydrogen plasma induces surface erosion phenomena along with the formation of dust and interconnected W structures. Herein, the mean ejected material volume was ~1.1 × 105 µm3. Deuterium plasma facilitated the formation of blisters at the surface level. For this case, the mean ejected material volume was ~3.3 × 104 µm3. For both plasma types, tungsten dust within nano- and micrometer sizes could be collected. The current study offers a perspective of lab-scaled plasma systems, which are capable of producing tungsten fusion-like surfaces and dust. Tungsten ; Plasma ; Materials science ; X-ray photoelectron spectroscopy ; Scanning electron microscope ; Deuterium ; Hydrogen ; Dense plasma focus ; Analytical Chemistry (journal) ; Chemistry ; Atomic physics ; Composite material ; Metallurgy ; Physics ; Nuclear magnetic resonance Fusion materials and technologies ; Nuclear Materials and Properties ; Diamond and Carbon-based Materials Research
Authors: Jinghui Qiao | Rong Fu | Yan Zhang | Xuezhi Zhao | Yujun Feng
Source:  (preprint, 2023-07-03)
Field: Materials Science — Materials Chemistry

Erasable invisible ink based on a TPE-based AIE pigment Developing security inks, which can be permanently erased after reading the information, is of great significance in enhancing the information and data protection of ink anti-counterfeiting applications. Herein, a novel TPE-derived AIE fluorescent molecule (TPE-PA) is synthesized, which produces the strongest fluorescence in THF/water (5:95, v/v, the same below) and EtOH/water (30:70) co-solvents. However, in co-solvents of equal concentration, the fluorescence of TPE-PA pigment in EtOH/water (30:70) was almost entirely quenched with UV light irradiation, whereas in THF/water (5:95), despite the fluorescence showing a decreasing trend, it was not entirely quenched. More intriguingly, TPE-PA pigment self-assembles into fluorescent nanospheres of various particle sizes in co-solvents, and while UV light irradiation quenches the fluorescence of the nanospheres, the particle size of the microspheres marginally reduces. EtOH/water (30:70) was selected as the co-solvent to explore the potential application of the erasable fluorescent anti-counterfeit ink in the field of information storage and encryption. Under ambient and UV light, text written in this ink can be invisible and fluorescent, respectively, but the fluorescence is gradually erased under constant UV light irradiation. The latter can be attributed to the fluorescence quenching caused by the photocyclization and subsequent photo-oxidation of TPE derivatives. This kind of erasable invisible ink, which is dominated by nanospheres, offers a wide range of applications, including privacy protection, data encryption, and anti-counterfeiting. Fluorescence ; Photochemistry ; Inkwell ; Quenching (fluorescence) ; Solvent ; Pigment ; Irradiation ; Materials science ; Chemistry ; Chemical engineering ; Nanotechnology ; Optics ; Organic chemistry ; Physics Luminescence and Fluorescent Materials ; Gold and Silver Nanoparticles Synthesis and Applications ; Carbon and Quantum Dots Applications
Authors: Ahmad Khalaf Alkhawaldeh
Source: Preprints.org (preprint, 2023-01-27)
Field: Chemistry — Electrochemistry

Electrochemical Study of Bismuth Heavy Metals Using the Cyclic Voltammetry Method in Anti-Protozoal Bismuth oxides are well-known electro-catalysts in fuel cells systems; they are usually used as anodic materials for the oxidation of low molecular weight alcohols. The utilization of BiO2 and MnO2 as catalysts in the pharmaceutical analysis is analytical method for the determination of heavy metal antibacterial agents in Pharmaceutical Dosage form is developed. The method is based on the voltammetric determination of heavy metal using Bidified platinum electrode by Bismuth oxide. The two components are oxidized at the Bidified electrode surface with the development of current that is linearly proportional to their concentrations in the range of 7.04*10-7- 1*10-3 M heavy metal. The oxidation reaction of the two components is pH-dependent, in which the buffer used is Britton-Robinson at pH = 7.00 where maximum peak current and maximum peak separation is obtained. The regression factors obtained from the calibration curves are 0.9812. The method of analysis was validated, where the limit of detection (LOD) and the limit of quantitation (LOQ) were calculated to be 1.44*10-4 M, 4.36*10-4 M and 1.27*10-4 M, 3.84*10-4 M respectively, the percentage recovery of both components was also calculated to 77 % for heavy metal. Bismuth ; Detection limit ; Electrochemistry ; Metal ; Catalysis ; Cyclic voltammetry ; Electrode ; Oxide ; Analytical Chemistry (journal) ; Voltammetry ; Chemistry ; Inorganic chemistry ; Materials science ; Chromatography ; Metallurgy ; Physical chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Electrochemical sensors and biosensors
Authors: J. Rodrigues
Source: Applied Sciences (article, 2023-07-28)
Field: Materials Science — Materials Chemistry

Luminescent Materials: Synthesis, Characterization and Applications Luminescent materials are capable of transforming certain types of energy into electromagnetic radiation, which means that in response to a specific stimulus, these materials emit light typically within the ultraviolet (UV) to the infrared (IR) spectral region [...] Materials science ; Luminescence ; Infrared ; Optoelectronics ; Ultraviolet ; Characterization (materials science) ; Radiation ; Electromagnetic radiation ; Ultraviolet radiation ; Optics ; Nanotechnology ; Chemistry ; Physics ; Radiochemistry Luminescence Properties of Advanced Materials ; Gas Sensing Nanomaterials and Sensors ; Luminescence and Fluorescent Materials
Authors: Rupesh Chafle | Vishal Panwar | Kaushik Das | Somnath Bhowmick | R. Mukherjee
Source: arXiv (Cornell University) (preprint, 2023-10-07)
Field: Materials Science — Materials Chemistry

Microstructure-property prediction of a Ni-based superalloy: A combined phase-field and finite element modelling approach Multiscale modelling is a new paradigm that has emerged in recent times to study the well-known problem of the process-structure-property relationship in the area of materials science and engineering. For obtaining the desired performance for materials of strategic importance, such as superalloys, it is essential to bridge different length and time scales in order to navigate the entire design space. In the present study, we develop a physics-based model for a Ni-based superalloy where the microstructures simulated using a phase-field model serve as input to finite-element computations. We examine the alloy's microstructure evolution and effective elastic properties quantitatively via phase-field and finite element methods integrated with CALPHAD database, by varying composition and aging temperature. The phase-field simulations provide us with an insight into the different regimes of microstructure evolution. The finite element analysis uncovers the relation of effective elastic properties with several system parameters. Superalloy ; Finite element method ; Microstructure ; CALPHAD ; Materials science ; Phase (matter) ; Field (mathematics) ; Computation ; Multiscale modeling ; Mechanical engineering ; Computer science ; Phase diagram ; Metallurgy ; Structural engineering ; Engineering ; Mathematics ; Algorithm ; Physics ; Computational chemistry Solidification and crystal growth phenomena ; High Temperature Alloys and Creep ; Aluminum Alloy Microstructure Properties
Authors: Guoqing Chang
Source: Advanced Photonics (article, 2023-11-21)
Field: Materials Science — Biomaterials

Surfing the metasurface: a conversation with Din Ping Tsai <i>Advanced Photonics</i>, co-published by SPIE and Chinese Laser Press, is a highly selective, Gold Open Access, international journal publishing innovative research in all areas of optics and photonics, including fundamental and applied research. Conversation ; Photonics ; Publishing ; Ping (video games) ; Engineering physics ; Engineering ; Media studies ; Sociology ; Political science ; Optics ; Computer science ; Physics ; Communication Diatoms and Algae Research