jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cara‐Lena Nies | Suresh Kondati Natarajan | Michael Nolan
Source: ECS Meeting Abstracts (article, 2020-05-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

New Materials to Battle the Transistor Interconnect Bottleneck With ever decreasing transistor size, materials that combine both diffusion barrier and liner material properties are needed to successfully electroplate Cu and thus beat the current interconnect bottleneck. In order to facilitate coating of high aspect ratio vias, the material should be as thin as possible. One possibility to achieve this is presented in this study, where we investigate through density functional theory, the behavior Cu on Ru-doped and Ru passivated ε-TaN (1 1 0). Initially, the adsorption, diffusion and association of one and two Cu atoms on the different surfaces was studied in order to probe the early stages of film growth. This showed that, while surface diffusion of atoms was more favourable on the Ru-passivated surface, the Ru dopant acts as a nucleation site for Cu, with atoms preferentially diffusing towards it. In order to understand the mechanism of film growth on this surface in more detail and to fine-tune the barrier and liner properties of the material, the effect of different percentages of surface doping were studied. Further, the behavior of Cu 13 and Cu 29 clusters on different doped surfaces and on the passivated surfaces was investigated. In particular, the study focused on the pathways toward agglomeration as well as the associated activation energies. We find that on a Ru doped surface the atoms agglomerate spontaneously to form a two-layer film, whereas they remain in a monolayer on Ru-passivated TaN (1 1 0). Materials science ; Nucleation ; Dopant ; Doping ; Surface diffusion ; Nanotechnology ; Chemical physics ; Diffusion ; Optoelectronics ; Chemical engineering ; Adsorption ; Chemistry ; Physical chemistry ; Thermodynamics Copper Interconnects and Reliability ; Semiconductor materials and devices ; Electronic Packaging and Soldering Technologies
Authors: Jan‐Michael Mewes
Source: ChemRxiv (preprint, 2020-05-15)
Field: Chemistry — Organic Chemistry

Predicting Elemental Boiling Points from First Principles The normal boiling point (NBP) is a fundamental property of any liquid and marks the intersection of the Gibb’s free energies of the liquid and the gas phase at ambient pressure. In this work, we present the first comprehensive demonstration of an approach to calculate the boiling point of atomic liquids from first-principles molecular-dynamics simulations. To this end, we combine thermodynamic integration (TDI) and perturbation theory (TPT) with a density-functional theory (DFT) Hamiltonian to deliver converged absolute liquid free energies and entropies. Linear extrapolation to the intersection with the gas phase provides NBPs, which are corrected for systematic over- or under-binding of the DFT Hamiltonian, thereby eliminating any strong dependency on the density functional. Through fine-tuning of the TDI, we reduced the walltime from weeks to about a day per element (10 − 20k core-hours), which enables extensive testing for B, Al, Na, K, Ca, Sr, Ba, Mn, Cu, Xe and Hg. This demonstrates the excellent performance and particular robustness of the approach. With a mean absolute deviation (MAD) of less than 2% from experimental references, and very similar accuracy for liquid entropies (MAD 2.3 J/(mol*K), 2% relative), the overall deviation is several times smaller than the variation between literature values for several elements. Extrapolation ; Boiling point ; Density functional theory ; Thermodynamics ; Hamiltonian (control theory) ; Relative standard deviation ; Standard deviation ; Chemistry ; Statistical physics ; Physics ; Computational chemistry ; Mathematics ; Mathematical analysis ; Detection limit ; Mathematical optimization Chemical Thermodynamics and Molecular Structure ; Advanced Chemical Physics Studies ; Phase Equilibria and Thermodynamics
Authors: Jan‐Michael Mewes
Source: ChemRxiv (preprint, 2020-05-15)
Field: Chemistry — Organic Chemistry

Predicting Elemental Boiling Points from First Principles The normal boiling point (NBP) is a fundamental property of liquids and marks the intersection of the Gibb’s free energies of the liquid and the gas phase at ambient pressure. In this work, we present the first comprehensive demonstration of an approach to calculate the boiling point of atomic liquids from first-principles molecular-dynamics simulations. To this end, we combine thermodynamic integration (TDI) and perturbation theory (TPT) with a density-functional theory (DFT) Hamiltonian to deliver converged absolute liquid free energies and entropies. Linear extrapolation to the intersection with the gas phase provides NBPs, which are corrected for systematic over- or under-binding of the DFT Hamiltonian, thereby eliminating any strong dependency on the density functional. Through fine-tuning of the TDI, we reduced the walltime from weeks to about a day per element (10 − 20k core-hours), which enables extensive testing for B, Al, Na, K, Ca, Sr, Ba, Mn, Cu, Xe and Hg. This demonstrates the excellent performance and particular robustness of the approach. With a mean absolute deviation (MAD) of less than 2% from experimental references, and very similar accuracy for liquid entropies (MAD 2.3 J/(mol*K), 2% relative), the overall deviation is several times smaller than the variation between literature values for several elements. Extrapolation ; Boiling point ; Density functional theory ; Hamiltonian (control theory) ; Thermodynamics ; Chemistry ; Thermodynamic integration ; Absolute deviation ; Standard deviation ; Relative standard deviation ; Molecular dynamics ; Statistical physics ; Computational chemistry ; Physics ; Mathematical analysis ; Mathematics ; Detection limit Chemical Thermodynamics and Molecular Structure ; Advanced Chemical Physics Studies ; Phase Equilibria and Thermodynamics
Authors: Jan‐Michael Mewes
Source: ChemRxiv (preprint, 2020-05-19)
Field: Chemistry — Organic Chemistry

Predicting Elemental Boiling Points from First Principles The normal boiling point (NBP) is a fundamental property of liquids and marks the intersection of the Gibb’s free energies of the liquid and the gas phase at ambient pressure. In this work, we present the first comprehensive demonstration of an approach to calculate the boiling point of atomic liquids from first-principles molecular-dynamics simulations. To this end, we combine thermodynamic integration (TDI) and perturbation theory (TPT) with a density-functional theory (DFT) Hamiltonian to deliver converged absolute liquid free energies and entropies. Linear extrapolation to the intersection with the gas phase provides NBPs, which are corrected for systematic over- or under-binding of the DFT Hamiltonian, thereby eliminating any strong dependency on the density functional. Through fine-tuning of the TDI, we reduced the walltime from weeks to about a day per element (10 − 20k core-hours), which enables extensive testing for B, Al, Na, K, Ca, Sr, Ba, Mn, Cu, Xe and Hg. This demonstrates the excellent performance and particular robustness of the approach. With a mean absolute deviation (MAD) of less than 2% from experimental references, and very similar accuracy for liquid entropies (MAD 2.3 J/(mol*K), 2% relative), the overall deviation is several times smaller than the variation between literature values for several elements. Extrapolation ; Boiling point ; Density functional theory ; Hamiltonian (control theory) ; Thermodynamics ; Chemistry ; Absolute deviation ; Standard deviation ; Thermodynamic integration ; Relative standard deviation ; Molecular dynamics ; Statistical physics ; Computational chemistry ; Physics ; Mathematics ; Mathematical analysis ; Detection limit Chemical Thermodynamics and Molecular Structure ; Advanced Chemical Physics Studies ; Phase Equilibria and Thermodynamics
Authors: Jonathan M. Skelton
Source: arXiv (Cornell University) (preprint, 2020-01-30)
Field: Materials Science — Materials Chemistry

Lattice dynamics of $\textit{Pnma}$ Sn(S$_{1-x}$Se$_{x}$) solid solutions: energetics, phonon spectra and thermal transport Alloying is widely used as a means to fine-tune the properties of thermoelectric materials by reducing the lattice thermal conductivity. However, the effects of compositional variation on the lattice dynamics of alloy systems are not well understood, due in part to the difficulty of building realistic first-principles models of structurally-complex solid solutions. This work builds on our previous study of Sn$_{n}$(S$_{1-x}$Se$_{x}$)$_{m}$ solid solutions [Gunn $\textit{et al.}$, $\textit{Chem. Mater.}$ $\textbf{31}$, $\textit{10}$, 3672, $\textbf{2019}$] to explore the lattice dynamics of the $\textit{Pnma}$ Sn(S$_{1-x}$Se$_{x}$) system, which has been widely studied for potential thermoelectric applications. We find that the vibrational internal energy and entropy have a large quantitative impact on the mixing free energy and are likely to be particularly important in alloy systems with competing phases. The thermodynamically-averaged phonon dispersions and density of states curves show that alloying preserves the structure of the low-frequency bands of modes associated with the Sn sublattice but broadens the high-frequency chalcogen bands into a near-continuous spectrum at the 50/50 mixed composition. This results in a general reduction in the phonon mode group velocities and an increase in the number of energy-conserving scattering channels for heat-carrying low-frequency modes, which is consistent with the decrease in thermal conductivity observed in experimental measurements. Finally, we discuss some of the limitations of our first-principles modelling approach and propose methods to address these in future studies. Phonon ; Thermoelectric effect ; Solid solution ; Lattice (music) ; Thermoelectric materials ; Thermal conductivity ; Condensed matter physics ; Materials science ; Spectral line ; Scattering ; Thermodynamics ; Alloy ; Thermal ; Chalcogen ; Physics ; Chemistry ; Crystallography ; Quantum mechanics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Machine Learning in Materials Science
Authors: Arup Sarkar | Gopalan Rajaraman
Source: ChemRxiv (preprint, 2020-06-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Breaching the Axial Limits in Ln(III) Single-Ion Magnets Using External Electric Field &lt;i&gt;Single-Molecule Magnets have potential applications in several nano-technology applications including in high-dense information storage devices and realization of this potential application lies in enhancing the barrier height for magnetization reversal (U&lt;sub&gt;eff&lt;/sub&gt;). Recent literature examples suggest that the maximum values that one can obtain using a ligand field are already accomplished. Here we have explored using a combination of DFT and ab initio CASSCF calculations, the way to enhance the barrier height using an oriented external electric field for top three Single-ion Magnets ([Dy(Py)&lt;sub&gt;5&lt;/sub&gt;(O&lt;sup&gt;t&lt;/sup&gt;Bu)&lt;sub&gt;2&lt;/sub&gt;]&lt;sup&gt;+&lt;/sup&gt; (&lt;b&gt;1&lt;/b&gt;) and [Er{N(SiMe&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;}&lt;sub&gt;3&lt;/sub&gt;Cl]&lt;sup&gt;-&lt;/sup&gt; (&lt;b&gt;2&lt;/b&gt;) and [Dy(Cp&lt;sup&gt;Me3&lt;/sup&gt;)Cl] (&lt;b&gt;3&lt;/b&gt;)). For the first time our study reveals that, for apt molecules, if appropriate direction and value of electric fields are chosen, the barrier height could be enhanced twice that of the limit set by the ligand field. This novel non-chemical-fine tuning approach to modulate the magnetic anisotropy is expected to yield new generation SIMs.&lt;/i&gt; Electric field ; Chemistry ; Physics ; Magnetization ; Ab initio ; Ligand (biochemistry) ; Analytical Chemistry (journal) ; Crystallography ; Atomic physics ; Magnetic field ; Quantum mechanics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced Condensed Matter Physics
Authors: Shuai Chen | Jeremy H. Yune | Zhiqian Zhang | Zhigang Liu | N. Sridhar | Linda Y. L. Wu | Shuyun Chng | Jun Liu
Source: The Journal of Physical Chemistry (article, 2020-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Multiscale Modeling to Predict the Hydrophobicity of an Experimentally Designed Coating Fine-tuning surface energies of coatings through experimental trial and error can be very tedious and time-consuming. The use of a reliable theoretical model can provide useful guidelines for experimental and formulation design for surface hydrophobicity. In this work, we perform multiscale modeling with molecular dynamics (MD) simulations, theoretical models, and computational fluid dynamics (CFD) simulations to investigate the wetting and sliding behavior of a water droplet on experimentally fabricated coatings. The wetting behavior of a water droplet on untreated polydimethylsiloxane (PDMS) surface and PDMS surface functionalized with hydroxyl and fluoride groups is studied by MD simulations. MD simulation results show that water contact angle (WCA) increases with increasing length of fluorocarbon chains, and this is in good agreement with experimental measurement of PDMS surface functionalized with C₈F₁₇. A theoretical model using the results from the MD simulation and inputs from experimental measurements of surface morphology is further proposed to predict the WCA of functionalized microstructured PDMS surface. The validated theoretical model shows that, though increasing the filler concentration aids in enhancing surface hydrophobicity, the separation distance between neighboring features decreases, weakening the hydrophobicity property and indicating there is an optimal filler concentration for the most hydrophobic surface. To perform multiscale modeling to predict the hydrophobicity of coating, the CFD model is constructed to predict droplet sliding and bouncing on an inclined surface in the macroscopic scale by using the WCA from MD simulations and theoretical model as input. The sliding and bouncing behaviors in CFD simulations are well-matched with the experimental observations on different hydrophobic surfaces. This multiscale model presented here is useful in the formulation design for controlled surface hydrophobicity of PDMS surfaces, and it facilitates the applications of PDMS in various aqueous systems. Polydimethylsiloxane ; Wetting ; Contact angle ; Molecular dynamics ; Computational fluid dynamics ; Coating ; Chemistry ; Surface (topology) ; Superhydrophobic coating ; Fluorocarbon ; Materials science ; Surface force ; Composite material ; Nanotechnology ; Chemical engineering ; Mechanics ; Computational chemistry Surface Modification and Superhydrophobicity ; Fluid Dynamics and Heat Transfer ; Fluid Dynamics Simulations and Interactions
Authors: Dmitry Vrublevskiy | Joey A. Lussier | Jenny R. Panchuk | Cole Mauws | Jeremiah C. Beam | C. R. Wiebe | Andrew P. Grosvenor | Mario Bieringer
Source: Inorganic Chemistry (article, 2020-12-23)
Field: Chemistry — Inorganic Chemistry

Understanding the Interplay of Vacancy, Cation, and Charge Ordering in the Tunable Sc<sub>2</sub>VO<sub>5+δ</sub> Defect Fluorite System We report the synthesis, structure, and redox behavior of the cation-ordered tetragonal Sc<sub>2</sub>VO<sub>5+δ</sub> defect fluorite superstructure previously thought to be the oxygen precise A<sup>3+</sup><sub>2</sub>B<sup>4+</sup>O<sub>5</sub> phase. Four synthesis routes in oxidative, reductive, and inert atmospheres are demonstrated. <i>Ex situ</i> and <i>in situ</i> powder X-ray and neutron diffraction analyses reveal vanadium disproportionation reactions. The structure-reaction map illustrates the oxygen-dependent competition between the tetragonal cation and anion ordered Sc<sub>2</sub>VO<sub>5+δ</sub> and the disordered cubic Sc<sub>2</sub>VO<sub>5+δ'</sub> (δ < δ' ≤ 0.5) phases as a function of temperature. Oxidation states and oxide stoichiometries were determined with DC magnetometry and XANES experiments. The tetragonal cation ordered Sc<sub>2</sub>VO<sub>5+δ</sub> phase with δ = -0.15(2) for as-synthesized samples reveals vanadium charge ordering. V<sup>3+</sup> and V<sup>4+</sup> cations occupy octahedral sites, whereas V<sup>5+</sup> predominantly occupies a tetrahedral site. The paramagnetic <sup>8<i>g</i></sup>{V<sup>3+/4+</sup>}<sub>4</sub> clusters are isolated by diamagnetic <sup>2<i>c</i></sup>V<sup>5+</sup> cations. At temperatures below 500 °C the <sup>8<i>g</i></sup>{V<sup>3+/4+</sup>}<sub>4</sub> clusters can be topotactically fine-tuned with varying V<sup>3+</sup>/V<sup>4+</sup> ratios. Above 600 °C the tetragonal structure oxidizes to the cubic Sc<sub>2</sub>VO<sub>5+δ'</sub> fluorite phase-its disordered competitor. The investigation of the cation- and anion-ordered Sc-V-O phases, their formation, and thermal stability is important for the design of low-temperature solid state oxide ion conductors and vacancy structures. Chemistry ; Tetragonal crystal system ; Crystallography ; Neutron diffraction ; Paramagnetism ; Antiferromagnetism ; Vacancy defect ; Vanadium ; Charge ordering ; Disproportionation ; Inorganic chemistry ; Crystal structure ; Charge (physics) Inorganic Fluorides and Related Compounds ; Advanced Condensed Matter Physics ; Luminescence Properties of Advanced Materials
Authors: Lorenzo Fabbri | Emanuele Piciollo | Claudio Fontanesi | Walter Giurlani | Giulia Mencherini | Antonio De Luca | Maurizio Passaponti | Massimo Innocenti
Source: ECS Meeting Abstracts (article, 2020-11-23)
Field: Materials Science — Surfaces, Coatings and Films

Electroplating and Surface Analysis The interest in scientific research within the metal finishing sector is growing. The demand for durable metals and adaptable manufacturing processes are increasing across a wide range of applications, from aerospace and automotive to machinery and jewelry. An essential step in the production line is the surface engineering of metals, as this determines the final appearance and functionality of a product. Therein electroplating is recognized as a mature technology allowing the low cost fabrication of defined surfaces with extensive property profile. Galvanic electrodeposition accounts today for almost 40% of the global market value share with North America and Western Europe leading the scenery. Although technological and processing advancements occurred in the past forty years, industrial firms are still struggling to provide solutions to corrosion protection as well as reduction of toxic wastes. Specifically, large-scale industrialization of electroplating techniques will continue to be limited by strict environmental regulations. Due to adverse ecological impacts, the adoption of plating processes involving toxic metals such as lead or cadmium is prohibited. Moreover, price volatility of the highly demanding electroplated materials gold, copper and nickel is expected to impact the market share for more than 60% by 2026. In that respect, alloy plating offers better answers in terms of economic growth and environmental sustainability due to fine tuning composition, morphology and crystallinity [1]. Here, current trends on alloy electrodeposition research are reviewed highlighting open challenges and process innovations from an industrial perspective. The main categories of alloy compounds are presented and the most important properties for the manufacturing process discussed. Particular attention is devoted to advances in industrial quality control and viable solutions for the reduction of precious metal content in electroplated accessories as well as replacement of cyanide and nickel baths with non-toxic compounds. The present study funded by the PRIN Project (“Progetti di Ricerca di Rilevante Interesse Nazionale”), “Novel Multilayered and Micro-Machined Electrode Nano-Architectures for Electrocatalytic Applications (Fuel Cells and Electrolyzers)”, grant number 2017YH9MRK. References [1] W. Giurlani, M. Innocenti et all. , Review, Coatings 2018, 8(8), 260. Electroplating ; Industrialisation ; Automotive industry ; Plating (geology) ; Aerospace ; Sustainability ; Materials science ; Metallurgy ; Environmental science ; Nanotechnology ; Engineering Electron and X-Ray Spectroscopy Techniques ; Electrodeposition and Electroless Coatings
Source: Angewandte Chemie International Edition (article, 2020-11-24)
Field: Chemistry — Organic Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 49/2020 Imaging AgentsIn their Communication on page 21858, L. Prodi et al. report the synthesis of anew family of dye-doped silica nanoparticles and their application for efficient electrochemiluminescence imaging. Citation ; Computer science ; INT ; Library science ; Information retrieval ; Programming language Click Chemistry and Applications ; Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms
Authors: Erfan Dashtimoghadam | Farahnaz Fahimipour | Andrew N. Keith | Foad Vashahi | P. V. Popryadukhin | Mohammad Vatankhah | Sergei S. Sheiko
Source: Research Square (preprint, 2020-11-11)
Field: Materials Science — Biomaterials

Injectable Non-leaching Tissue-mimetic Bottlebrush Elastomers: A New Platform for Advancing Reconstructive Surgery Elastomer ; Leaching (pedology) ; Reconstructive surgery ; Materials science ; Surgery ; Medicine ; Geology ; Composite material Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Hydrogels: synthesis, properties, applications
Authors: Himesh Soni | Sarvesh Sharma
Source: Scholars International Journal of Anatomy and Physiology (review, 2020-11-19)
Field: Chemistry — Inorganic Chemistry

"Magic Rock" Modern Applications: A Review Magic Rock" Zeolites are microporous crystalline aluminosilicates resulting from the reaction of volcanic rocks, ash layers and an alkaline groundwater. Zeolites are incorporated the group contain natural silica similarly diatomaceous earth. Zeolites situate apart among the many families of porous materials. They have a number of significant practical properties such as a high adsorption capacity and the ability to cation exchange because of their structure. The present reviews focus on the application of natural zeolites as they were naturally available and abundant, low cost and stable. MAGIC (telescope) ; Geology ; Art ; Astrobiology ; Archaeology ; History ; Astronomy ; Biology ; Physics Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Adsorption and biosorption for pollutant removal