jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Emily Myatt | Simrun Lata | Jem Pitcairn | Dominik Daisenberger | Silva M. Kronawitter | Sebastian A. Hallweger | Gregor Kieslich | Stephen P. Argent | J.P. Tidey | Matthew J. Cliffe
Source: ChemRxiv (preprint, 2024-08-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ligand solid-solution tuning of magnetic and mechanical properties of the van der Waals metal-organic magnet NiCl2(btd)1–x(bod)x Van der Waals (vdW) magnets offer unique opportunities for exploring magnetism in the 2D limit. Metal-organic magnets (MOM) are of particular interest because functionalising the organic ligands allows for control over their physical properties. Here, we demonstrate tuning of mechanical and magnetic functionality of a recently reported non-collinear vdW ferromagnet, NiCl2(btd) (btd = 2,1,3-benzothiadiazole), through creating solid-solutions with the oxygen-substituted analogue ligand 2,1,3-benzoxadiazole (bod). We synthesise solid-solutions, NiCl2(btd)1-x(bod)x, up to x=0.33 above which we find mixtures form, primarily composed of a new 1D coordination polymer NiCl2(bod)2. Magnetometry on this series shows that bod incorporation reduces the coercivity significantly (up to 60%), without significantly altering the ordering temperatures. Our high pressure synchrotron diffraction measurements up to 0.4 GPa demonstrate that the stiffest axis is the b axis, through the Ni-N-(O/S)-N-Ni bonds, and the softest is the interlayer direction. Doping with bod fine-tunes this compressibility, softening the layers, but stiffening the interlayer axis. This demonstrates how mixed-ligand strategy can be used to realise targeted magnetic and mechanical properties in vdW MOMs. van der Waals force ; Magnet ; Metal ; Ligand (biochemistry) ; Materials science ; Solid solution ; Condensed matter physics ; Chemistry ; Physics ; Molecule ; Metallurgy ; Organic chemistry ; Quantum mechanics ; Receptor Organic and Molecular Conductors Research ; Magnetism in coordination complexes ; Inorganic Fluorides and Related Compounds
Authors: Xiao‐Xiao Liu | Ziyu Li | Qing‐Yu Liu | Xi‐Guan Zhao | Qian Li | Sheng‐Gui He
Source: Chemistry - A European Journal (article, 2024-10-15)
Field: Chemistry — Inorganic Chemistry

Reactivity of Polynuclear Niobium Oxynitride Cluster Anions Nb<sub>4</sub>N<sub>5‐<i>x</i></sub>O<sub><i>x</i></sub><sup>−</sup> (<i>x</i>=0–5) toward N<sub>2</sub> The activation of N₂ under mild conditions remains a significant challenge in chemistry. Understanding how the composition of ligands modulates the reactivity of metal centers is pivotal for the rational design of efficient catalysts for nitrogen fixation. Herein, the reactions between polynuclear niobium oxynitride anions Nb<sub>4</sub>N<sub>5-x</sub>O<sub>x</sub> <sup>-</sup> (x=0-5) and N<sub>2</sub> were investigated by employing mass spectrometry, photoelectron imaging spectroscopy, and theoretical calculations. The rate constants of Nb<sub>4</sub>N<sub>5-x</sub>O<sub>x</sub> <sup>-</sup>/N<sub>2</sub> gradually decrease for x=0 to x=4, and then increase again for x=5. The sharp increase of the rate constants of Nb<sub>4</sub>O<sub>5</sub> <sup>-</sup>/N<sub>2</sub> corresponds to a decrease in the electron detachment energy of the Nb<sub>4</sub>O<sub>5</sub> <sup>-</sup> cluster in the photoelectron spectroscopic experiments. Theoretical calculations suggest that the low-coordinated Nb-Nb sites in Nb<sub>4</sub>N<sub>5-x</sub>O<sub>x</sub> <sup>-</sup> (x=0-5) behaves as the active centers to bind N<sub>2</sub> in the side-on/end-on manner. Mechanistic analysis reveals that reducing the N/O ratio leads to higher electron densities on the active Nb-Nb centers and decreased positive charge on the metal atoms, which hinders the approach of N<sub>2</sub> to the clusters. This finding discloses fundamental insights into the impact of N/O ratio in fine-tuning the reactivity of metal centers toward N<sub>2</sub> adsorption in related catalytic processes. Reactivity (psychology) ; Chemistry ; Catalysis ; X-ray photoelectron spectroscopy ; Metal ; Niobium ; Cluster (spacecraft) ; Reaction rate constant ; Physical chemistry ; Kinetics ; Chemical engineering ; Organic chemistry Inorganic Chemistry and Materials ; Ammonia Synthesis and Nitrogen Reduction ; MXene and MAX Phase Materials
Authors: N. Vinitha | R. Rachana | Mini Krishna K
Source: Journal of Fluorescence (article, 2024-06-18)
Field: Materials Science — Materials Chemistry

Low-temperature Co-precipitation Synthesis of ZnAl2O4 Nanophosphors Probing its Luminescent, Antibacterial and Anticancer Potentials Luminescence ; Diffuse reflectance infrared fourier transform ; Chemistry ; Spinel ; Band gap ; Crystallite ; Fourier transform infrared spectroscopy ; Aluminate ; Nanoparticle ; Calcination ; Spectroscopy ; Chemical engineering ; Analytical Chemistry (journal) ; Nanotechnology ; Materials science ; Optoelectronics ; Crystallography ; Composite material ; Organic chemistry ; Metallurgy Luminescence Properties of Advanced Materials ; Advanced Photocatalysis Techniques ; MXene and MAX Phase Materials
Authors: Xiaowei Zhou | Zhiguang Zhang | Tiegen Guo | Yuchen Zhang | Rongfei Zhou | Shuanyan Kang | Xiuling Chen | Nanwen Li
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Polymers and Plastics

The Effect of Diamine Structure on the Performance of Fluorinated Polyamide Air Dehumidification Membranes Polyamide ; Diamine ; Membrane ; Materials science ; Polymer chemistry ; Chemistry ; Chemical engineering ; Engineering ; Biochemistry Synthesis and properties of polymers ; Membrane Separation Technologies ; Adsorption and Cooling Systems
Authors: Özce Durak | Nitasha Habib | Hasan Can Gülbalkan | Ahmet Safa Aydogdu | Ray O. Ozdemir | Seda Keskın | Alper Uzun
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Molecular Engineering of a Mof with an Ionic Liquid Sheath for Direct Air Separation at Ambient Conditions Ionic liquid ; Separation (statistics) ; Air separation ; Chemical engineering ; Gas separation ; Materials science ; Chemistry ; Chromatography ; Computer science ; Membrane ; Engineering ; Organic chemistry ; Oxygen ; Catalysis Catalytic Processes in Materials Science
Authors: SEPEHRI AMIN Hossein | BOLYACHKIN Anton | TANG Xin | Sepehri-Amin H.
Source: NIMS Materials Data Repository (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High coercivity permanent magnets without reliance on scarce elements 抄録 Permanent magnets are known as one of the enablers for achieving carbon neutrality due to their applications in green energy conversion. With the growing demand for permanent magnets, concerns arise regarding element criticality while maintaining the magnets’ functionality. Coercivity (resistance to magnetization reversal) is one of the most important extrinsic magnetic properties of permanent magnets, affecting their functionality. To date, coercivity enhancement has mostly been achieved by the addition of scarce elements, e.g. Dy is often used in Nd2Fe14B type permanent magnets, exacerbating the materials’ criticality. This review shows how fundamental research has provided alternative strategies for coercivity enhancement without reliance on scarce elements. Specifically, we showcase microstructural engineering, in particular fine-tuning the composition of grain boundary phase and its coverage of the matrix grains in the Nd2Fe14B type permanent magnets, has led to the development of high coercivity without reliance on Dy. Furthermore, based on micromagnetic simulations, we also discuss further microstructural modifications in the Nd2Fe14B type magnets required to push coercivity towards its physical limit. Lastly, we will demonstrate how the principles of microstructure engineering can be extended to improve the coercivity of other permanent magnets such as SmCo5-type and recently-developed SmFe12-based sintered magnets. Coercivity ; Magnet ; Microstructure ; Micromagnetics ; Grain boundary ; Demagnetizing field Magnetic Properties of Alloys ; Magnetic Properties and Applications ; Magnetic and Electromagnetic Effects
Authors: Laura‐Bianca Enache | Sabrina State | Geanina Mihai | Mariana Prodana | Angelo Messina | Marius Enăchescu
Source: Langmuir (article, 2024-04-05)
Field: Materials Science — Materials Chemistry

Fabrication of Co–Sb Junction Nanowires by Galvanostatic Electrodeposition This work presents the synthesis of CoSb<sub>3</sub> one-dimensional (1D) thermoelectric nanomaterials using electrodeposition under galvanostatic conditions and polycarbonate membranes as a template (50 nm diameter pores). Cyclic voltammetry measurements have been performed to get preliminary information on the electrochemical reduction process of the involved species. Different current density values in the range 1-4 mA cm<sup>-2</sup> have been applied, leading to the formation of nanowires (NWs) and micro- and nanomushroom caps, as evidenced by the scanning electron microscopy and scanning transmission electron microscopy investigations. Through fine-tuning of the current density the desired Co/Sb atomic ratio could be achieved. Energy-dispersive X-ray spectroscopy analysis showed the formation of CoSb<sub>3</sub> at 1.4 mA cm<sup>-2</sup>, and it has also been confirmed by high-resolution transmission electron microscopy and micro-Raman spectroscopy. In this work, we present for the first time the fabrication of a CoSb<sub>3</sub>-Co<sub><i>x</i></sub>Sb<sub><i>y</i></sub> heterojunction on the same NW exhibiting Sb-rich and Co-rich alloy segments, prepared by electrodeposition from the same electrolyte by simply varying the applied current density. Fabrication ; Nanowire ; Chemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Inorganic chemistry Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Semiconductor materials and interfaces
Authors: Yishan Hu | Qinghong Yuan
Source: Acta Physica Sinica (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Theoretical study on the nucleation control of WS&lt;sub&gt;2 &lt;/sub&gt;on Au(111) surfaces Two-dimensional tungsten disulfide (WS&lt;sub&gt;2&lt;/sub&gt;), as a semiconductor material with unique layer-dependent electronic and optoelectronic characteristics, demonstrates a promising application prospect in the field of optoelectronic devices. The fabrication of wafer-scale monolayer WS&lt;sub&gt;2&lt;/sub&gt; films is currently a critical challenge that propels their application in advanced transistors and integrated circuits. Chemical vapor deposition (CVD) is a feasible technique for fabricating large-area, high-quality monolayer WS&lt;sub&gt;2&lt;/sub&gt; films, yet the complexity of its growth process results in low growth efficiency and inconsistent film quality of WS&lt;sub&gt;2&lt;/sub&gt;. In order to guide experimental efforts to diminish grain boundaries in WS&lt;sub&gt;2&lt;/sub&gt;, thereby improving film quality to enhance electronic performance and mechanical stability, this study investigates the nucleation mechanisms of WS&lt;sub&gt;2&lt;/sub&gt; during CVD growth through first-principles theoretical calculations. By considering chemical potential as a crucial variable, we analyze the growth energy curves of WS&lt;sub&gt;2&lt;/sub&gt; under diverse experimental conditions. Our findings demonstrate that modulating the temperature or pressure of the tungsten and sulfur precursors can decisively influence the nucleation rate of WS&lt;sub&gt;2&lt;/sub&gt;. Notably, the nucleation rate reaches a peak at a tungsten source temperature of 1250 K, while an increase in sulfur source temperature or a decrease in pressure can suppress the nucleation rate, thereby enhancing the crystallinity and uniformity of monolayer WS&lt;sub&gt;2&lt;/sub&gt;. These insights not only furnish a robust theoretical foundation for experimentally fine-tuning the nucleation rate as needed but also provide strategic guidance for optimizing experimental parameters to refine the crystallinity and uniformity of monolayer WS&lt;sub&gt;2&lt;/sub&gt; films. Such advancements are expected to accelerate the deployment of WS&lt;sub&gt;2&lt;/sub&gt; materials in a range of high-performance electronic devices, marking a significant stride in the field of materials science and industrial applications. Nucleation ; Chemical vapor deposition ; Tungsten ; Monolayer ; Materials science ; Wafer ; Nanotechnology ; Chemistry ; Analytical Chemistry (journal) ; Metallurgy 2D Materials and Applications ; MXene and MAX Phase Materials ; Chalcogenide Semiconductor Thin Films
Authors: Tamás Czuczi | József Murányi | István Móra | Bianka Gurbi | Attila Varga | Dávid Papp | Gitta Schlosser | Miklós Csala | Antal Csámpai
Source: Preprints.org (preprint, 2024-10-24)
Field: Chemistry — Organic Chemistry

Development of Novel Imipridones with Alkyne- and Triazole-linked Warheads on the Tricyclic Skeleton, Showing Superior Ability to Eradicate PANC-1 and Fadu Cells Compared to ONC201 Our ongoing research focuses on developing imipridone derivatives capable of complete and selective eradication of cancer cells after relatively short treatment. We have synthetized systematically designed novel hybrids and evaluated their antiproliferative activity on PANC-1 and Fadu cell lines. We have also conducted preliminary studies on the mechanism including colony formation as well as dose-response tests in HEK293T wild-type (WT) and HEK293T CLPP-/- cells. Following gradual structural fine-tuning based on high throughput screening we identified two imipridone hybrids as the most potent derivatives. Their unique substitution pattern includes N-methylated propargylamine and ferrocenyl/phenyltriazole moieties on the benzyl groups attached to opposite sides of the imipridone core. The compounds with IC50 values similar to those of ONC201 were found capable of complete eradication of cancer cells at ca. 4 M, while ONC201 treatment at even higher concentrations left 30-50% of viable cells behind. Both compounds were found to exert equal activity in WT and CLPP-/- HEK293T cells, indicating a ClpP-independent mechanism. Further development is needed to improve the tumor selectivity of the two potent imipridone derivatives in order to develop novel drug candidates that evade resistance and can be applied in a sufficiently broad therapeutic window. Tricyclic ; Warhead ; Skeleton (computer programming) ; Alkyne ; Chemistry ; Pharmacology ; Stereochemistry ; Medicine ; Biochemistry ; Anatomy ; Engineering Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Synthesis and Biological Evaluation
Authors: Soheil Tavassoli | Afsaneh Mollahosseini | Saeed Damiri | Mehrshad Samadi
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Luffa–Ni/Al Layered Double Hydroxide Bio-Nanocomposite for Efficient Ibuprofen Removal from Aqueous Solution: Kinetic, Equilibrium, Thermodynamic Studies and Gep Modeling Hydroxide ; Aqueous solution ; Nanocomposite ; Kinetic energy ; Layered double hydroxides ; Ibuprofen ; Thermodynamics ; Chemistry ; Materials science ; Chemical engineering ; Physical chemistry ; Inorganic chemistry ; Nanotechnology ; Physics ; Engineering Layered Double Hydroxides Synthesis and Applications ; Covalent Organic Framework Applications ; Chemical Synthesis and Reactions
Authors: Nurul Nadia Mohammad | Muhammad Taufiq Abdul Fatah | Mohd Hezri Fazalul Rahiman | Najidah Hambali
Source:  (article, 2024-08-17)
Field: Chemistry — Organic Chemistry

Optimizing Performance and Energy Efficiency of Agarwood Hydro Distillation Pot Through Various PID Control Optimising agarwood using hydro distillation may have a significant impact on energy consumption and production since it is a crucial process for obtaining valuable aromatic chemicals. The purpose of this study is to investigate how different tuning strategies affect the process response in order to assess the controllability of an agarwood hydro distillation pot using the Pseudo Random Binary Sequence (PRBS). This study used a transfer function estimation approach to give a detailed of the system's behaviour and then applied it for designing of the controller which is Proportional Integral Derivative (PID). The comparison of PID controllers' performance for Ziegler Nichols, AMIGO, Takahashi and Chien-Hrones-Reswick (CHR) tuning rules in the hydro distillation process is presented in this study. The relative performances of PID tuning rules were assessed and examined in the context of transient responses such as settling time, peak time, rise time, percentage overshot, and also energy consumption. The effectiveness of the control techniques in optimising the energy consumption of the agarwood extraction process was evaluated. The results showed that PID Takahashi performed better for overshoot and peak time but in contrast for rise and settling time among the other controllers. Furthermore, PID Takahashi's also demonstrated minimum amount of energy consumption with 50,050 J compared to other PID controllers. Moreover, application of fine-tuning method was introduced and the finding indicated Takahashi tuning rule recorded a lowest energy efficiency of 48,610 J. Agarwood ; PID controller ; Distillation ; Control theory (sociology) ; Fractionating column ; Computer science ; Process engineering ; Control engineering ; Control (management) ; Temperature control ; Engineering ; Chemistry ; Chromatography ; Artificial intelligence Wood and Agarwood Research
Authors: Annarajan Murugesan | Asmita Sathaye
Source: SAE technical papers on CD-ROM/SAE technical paper series (article, 2024-01-16)
Field: Materials Science — Polymers and Plastics

Tweaking Elastomer by Addition of Nano Silica in Formulation &lt;div class="section abstract"&gt;&lt;div class="htmlview paragraph"&gt;The art of rubber formulation science always has a scope for fine-tuning with changing the parameters like base polymer grade selection, filler selection, curing system/cross link density, manufacturing methods, and many. Hence forth the filler manufacturer arrived differentiation of the filler already, this paper provides a description of rubber formulation tuning for damped vibration automotive applications. Acicular spiky spherical and hollow spherical nano silica selected as filler. With the thorough knowledge of elastomeric formulation and with doping different new selected silica grades, an optimized DOE was done. New formulation development was focused on isolation characteristics without affecting other necessary properties. The different inputs for finite element calculations was studied with the effects of doping different fillers and also studied the resultant virtual output in damping coefficients. Quad lap shear specimen was used as a standard part in which virtual and physical testing conducted. Curve fitting inputs of different formulations fed into FEA software, out-put of FEA compared with physical test results. Finally, co-relation between physical testing and digital analysis are discussed and the current work provides a framework to understand rubber formulation for vibration isolation application. In addition surface morphology and dispersion study was done using AFM and TEM.&lt;/div&gt;&lt;/div&gt; Elastomer ; Materials science ; Filler (materials) ; Composite material ; Natural rubber ; Vibration ; Finite element method ; Braid ; Mechanical engineering ; Computer science ; Structural engineering ; Engineering ; Acoustics Polymer Nanocomposites and Properties ; Dielectric materials and actuators ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Biswajit Sahoo | K Akilan | K. Matthews | Pofelski, Alexandre | Alex Frañó | Eric E. Fullerton | S. Petit | Juan‐Carlos Rojas Sanchez | Sarmistha Das
Source: arXiv (Cornell University) (preprint, 2024-11-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Temperature dependent spin dynamics in La$_{0.67}$Sr$_{0.33}$MnO$_3$/Pt bilayers Complex ferromagnetic oxides such as La$_{0.67}$Sr$_{0.33}$MnO$_3$ (LSMO) offer pathways for creating energy efficient spintronic devices with new functionalities. LSMO exhibits high-temperature ferromagnetism, half metallicity, sharp resonance linewidth, low damping and a large anisotropic magnetoresistance response. Combined with Pt, a proven material with high spin-charge conversion efficiency, LSMO can be used to create robust nano-oscillators for neuromorphic computing. Ferromagnetic resonance (FMR) and device level spin-pumping FMR measurements are performed to investigate the magnetization dynamics and spin transport in NdGaO3(110)/LSMO(15 nm)/Pt(0 and 5 nm) thin films ranging from 300K to 90K and compare the device performance with Py(7 nm)/Pt(5 nm) sample. The spin current pumped into Pt is quantified to determine the temperature dependent influence of interfacial interactions. The generated spin current in the micro-device is maximum at 170K for the optimally grown LSMO/Pt films. Additionally, this bilayer system exhibits low magnetic Gilbert damping (0.002), small linewidth (12 Oe) and a large spin Hall angle ($\approx$ 3.2%) at 170K. By fine-tuning the LSMO/Pt interface quality and integrating it into the device structure, the system exhibits a fourfold enhancement in signal output for LSMO/Pt devices compared to the Pt/Py system. Such robust device level performance can pave way for energy-efficient spintronic based devices. Dynamics (music) ; Materials science ; Condensed matter physics ; Chemistry ; Physics ; Nanotechnology Magnetic and transport properties of perovskites and related materials ; High-pressure geophysics and materials ; Atomic and Subatomic Physics Research
Authors: Yiling Nan | Alexander D. MacKerell
Source: Biophysical Journal (article, 2024-02-01)
Field: Chemistry — Physical and Theoretical Chemistry

Balancing monoatomic ion-biomolecular interactions in the polarizable Drude force field Monatomic gas ; Polarizability ; Field (mathematics) ; Ion ; Force field (fiction) ; Chemical physics ; Drude model ; Nanotechnology ; Materials science ; Chemistry ; Physics ; Condensed matter physics ; Quantum mechanics thermodynamics and calorimetric analyses ; Mass Spectrometry Techniques and Applications ; Mechanical and Optical Resonators