jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nicholas Stiles Wilkins | James A. Sawada | Arvind Rajendran
Source: Industrial & Engineering Chemistry Research (article, 2021-06-06)
Field: Chemistry — Inorganic Chemistry

Diffusion of CH <sub>4</sub> and N <sub>2</sub> in Barium-Exchanged Reduced Pore Zorite (Ba-RPZ) and Zeolite 4A Barium-exchanged reduced pore zorite (Ba-RPZ) is a titanosilicate molecular sieve that separates CH4 from N2 based on their relative molecular sizes. A detailed study of N2 and CH4 adsorption equilibrium and diffusion on Ba-RPZ was completed using low and high-pressure volumetry. Adsorption equilibrium data for Ba-RPZ from vacuum to 1.2 bar were measured at 30, 40, and 50 °C for CH4 and at 30, 50, and 70 °C for N2. Constant volume uptake experiments were conducted to estimate the diffusivities of CH4 at 30, 40, and 50 °C and N2 at −20, −10, and 0 °C. Similar experiments were carried out with zeolite 4A to validate the methods used in this study. On the one hand, the transport of N2 in Ba-RPZ was found to be controlled by diffusion in the micropores. On the other hand, the transport of CH4 in Ba-RPZ was described by a dual-resistance model, including a barrier resistance and micropore diffusional resistance. Both the barrier and micropore diffusion coefficients demonstrated concentration dependence. While the micropore diffusion constant followed Darken’s relationship, the barrier resistance did not. The activation energies of the micropore diffusion and barrier resistance for CH4 on Ba-RPZ were calculated to be 30.46 and 60.19 kJ/mol, while that of micropore diffusion for N2 on Ba-RPZ was calculated to be 25.77 kJ/mol. A concentration-dependent dual-resistance diffusion model for methane was constructed and validated using experimental data across a range of pressures and temperatures. The concentration-dependent dual-resistance model was able to describe the complex diffusion behavior methane displays as it progressed from the dual-resistance controlled region to the micropore-controlled region of the isotherm. The calculated limiting N2/CH4 kinetic selectivity of Ba-RPZ was shown to be ∼3 orders of magnitude larger than the current benchmark material for CH4/N2 separation (Sr-ETS-4). Microporous material ; Diffusion ; Zeolite ; Molecular sieve ; Analytical Chemistry (journal) ; Chemistry ; Materials science ; Adsorption ; Atmospheric temperature range ; Barium ; Thermodynamics ; Physical chemistry ; Inorganic chemistry ; Chromatography ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies
Authors: Hanhan Huang | Caifeng Xia | Derui Liang | Zhaosong Li | Haiyan Wang | Zhiwen Dou | Junshan Yang | Shifeng Zhao | Mingxiu Tang | Qian Zhang | Zilin Meng
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2021-05-13)
Field: Materials Science — Materials Chemistry

Comparative study of removing anionic contaminants by layered double hydroxides with different paths Layered double hydroxides ; Adsorption ; Methyl orange ; Langmuir adsorption model ; Cation-exchange capacity ; Ion exchange ; Diffusion ; Chemistry ; Kinetic energy ; Materials science ; Wastewater ; Ion ; Organic chemistry ; Catalysis ; Environmental engineering ; Thermodynamics Layered Double Hydroxides Synthesis and Applications ; Advanced Photocatalysis Techniques ; Magnesium Oxide Properties and Applications
Authors: Jie Liu | Tiantian Wang | Zheng‐Hong Luo | Yin‐Ning Zhou
Source: AIChE Journal (article, 2021-01-08)
Field: Chemistry — Organic Chemistry

<i>In silico</i> mechanically mediated atom transfer radical polymerization: A detailed kinetic study Abstract Mechanically mediated atom transfer radical polymerization (mechanoATRP) utilizing ultrasound to generate activators and improve the diffusivity of macromolecular chains is introduced as an innovative externally controlled ATRP. Herein, a comprehensive kinetic model with free volume theory based “series” encounter pair model accounting for diffusional limitations on termination, activation, and deactivation is developed for the mechanoATRP of methyl acrylate. Comparative study by using different diffusion models, for example, w p model and reduced composite k t model, as well as constant apparent k j app model confirms the goodness of the as‐developed model. Critically, mechanochemically induced reduction rate coefficient k r,s as a key kinetic parameter is associated with experimental conditions excluding the sonication effect by a fitting equation for the first time. In silico tracking of polymer dispersity with the help of kinetic model shows a better result compared with that by the classical dispersity equation. By defining an ultrasonic factor γ j , a qualitative analysis for the effect of ultrasound conditions on the diffusional limitation in mechanoATRP is presented. Dispersity ; Atom-transfer radical-polymerization ; Thermodynamics ; Diffusion ; Chemistry ; Radical polymerization ; Kinetic energy ; Emulsion polymerization ; Polymerization ; Reaction rate constant ; Sonication ; Thermal diffusivity ; Brownian dynamics ; Physical chemistry ; Polymer ; Kinetics ; Polymer chemistry ; Organic chemistry ; Chromatography ; Physics ; Classical mechanics ; Brownian motion Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Analytical Chemistry and Sensors
Authors: Santhosh Kumar Matam | C. Richard A. Catlow | Ian P. Silverwood | Alexander J. O’Malley
Source: Topics in Catalysis (article, 2021-06-29)
Field: Chemistry — Inorganic Chemistry

Methanol dynamics in H-ZSM-5 with Si/Al ratio of 25: a quasi-elastic neutron scattering (QENS) study Abstract Methanol dynamics in zeolite H-ZSM-5 (Si/Al of 25) with a methanol loading of ~ 30 molecules per unit cell has been studied at 298, 323, 348 and 373 K by incoherent quasi-elastic neutron scattering (QENS). The elastic incoherent structure factor (EISF) reveals that the majority of methanol is immobile, in the range between 70 and 80%, depending on the measurement temperature. At 298 K, ≈ 20% methanol is mobile on the instrumental timescale, exhibiting isotropic rotational dynamics with a rotational diffusion coefficient ( D R ) of 4.75 × 10 10 s −1 . Upon increasing the measurement temperature from 298 to 323 K, the nature of the methanol dynamics changes from rotational to translational diffusion dynamics. Similar translational diffusion rates are measured at 348 and 373 K, though with a larger mobile fraction as temperature increases. The translational diffusion is characterised as jump diffusion confined to a sphere with a radius close to that of a ZSM-5 channel. The diffusion coefficients may be calculated using either the Volino–Dianoux (VD) model of diffusion confined to a sphere, or the Chudley–Elliot (CE) jump diffusion model. The VD model gives rise to a self-diffusion co-efficient ( D s ) of methanol in the range of 7.8–8.4 × 10 –10 m 2 s −1 . The CE model gives a D s of around 1.2 (± 0.1) × 10 –9 m 2 s −1 with a jump distance of 2.8 (either + 0.15 or − 0.1) Å and a residence time (τ) of ~ 10.8 (either + 0.1 or − 0.2) ps. A correlation between the present and earlier studies that report methanol dynamics in H-ZSM-5 with Si/Al of 36 is made, suggesting that with increasing Si/Al ratio, the mobile fraction of methanol increases while D R decreases. Diffusion ; Chemistry ; RADIUS ; Methanol ; Thermal diffusivity ; Neutron scattering ; Jump diffusion ; Quasielastic neutron scattering ; Analytical Chemistry (journal) ; Atmospheric temperature range ; Thermodynamics ; Jump ; Scattering ; Small-angle neutron scattering ; Physics ; Optics ; Chromatography ; Organic chemistry Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; High-pressure geophysics and materials
Authors: Jonathan Dorogin | Jakob M. Townsend | Marian H. Hettiaratchi
Source: Biomaterials Science (review, 2021-01-01)
Field: Materials Science — Biomaterials

Biomaterials for protein delivery for complex tissue healing responses Tissue repair requires a complex cascade of events mediated by a variety of cells, proteins, and matrix molecules; however, the healing cascade can be easily disrupted by numerous factors, resulting in impaired tissue regeneration. Recent advances in biomaterials for tissue regeneration have increased the ability to tailor the delivery of proteins and other biomolecules to injury sites to restore normal healing cascades and stimulate robust tissue repair. In this review, we discuss the evolution of the field toward creating biomaterials that precisely control protein delivery to stimulate tissue regeneration, with a focus on addressing complex and dynamic injury environments. We highlight biomaterials that leverage different mechanisms to deliver and present proteins involved in healing cascades, tissue targeting and mimicking strategies, materials that can be triggered by environmental cues, and integrated strategies that combine multiple biomaterial properties to improve protein delivery. Improvements in biomaterial design to address complex injury environments will expand our understanding of both normal and aberrant tissue repair processes and ultimately provide a better standard of patient care. Biomaterial ; Wound healing ; Chemistry ; Tissue repair ; Delivery system ; Cell biology ; Biomedical engineering ; Medicine ; Biology ; Surgery Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications ; Hydrogels: synthesis, properties, applications
Authors: Mohammad Haji‐Savameri | Saeid Norouzi-Apourvari | Ahmad Irannejad | Abdolhossein Hemmati‐Sarapardeh | Mahin Schaffie | Amir Mosavi
Source: Scientific Reports (article, 2021-08-19)
Field: Chemistry — Analytical Chemistry

Experimental study and modelling of asphaltene deposition on metal surfaces with superhydrophobic and low sliding angle inner coatings Inner coatings have emerged as a novel technique to prevent the deposition of paraffin, wax, scale, and corrosion of pipelines during oil production and transport. Few studies addressed this technique for preventing asphaltene deposition. In this study, two superhydrophobic inner coatings, including polytetrafluoroethylene (PTFE) coating and nanosilica coating, were fabricated on metal surfaces and the asphaltene deposition on these coated surfaces was examined. A model oil solution was prepared using asphaltene and heptol and the effect of static and dynamic flow states on the amount of asphaltene deposition on uncoated electrodes, PTFE coated electrodes, and nanosilica coated electrodes were investigated. The results showed that the PTFE coating is more effective in reducing asphaltene deposition than nanosilica coating. The PTFE coating could reduce 56% of the deposition in a static state and more than 70% in a dynamic state at an asphaltene concentration of 2000 ppm. For PTFE coating in a dynamic state, the deposition rate is negligible in long times. In addition, it was found that the type of flow state affects the asphaltene deposition kinetics. The results demonstrate that, in the static state, the nth-order kinetics model, and in the dynamic state, the double exponential models are in best agreement with the experimental data. Asphaltene ; Deposition (geology) ; Materials science ; Coating ; Electrode ; Polytetrafluoroethylene ; Composite material ; Superhydrophobic coating ; Chemical engineering ; Chemistry Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: Rasmus Lavén | Ulrich Häußermann | Adrien Perrichon | Mikael S. Andersson | Michael Sannemo Targama | F. Demmel | Maths Karlsson
Source: Chemistry of Materials (article, 2021-04-12)
Field: Materials Science — Materials Chemistry

Diffusional Dynamics of Hydride Ions in the Layered Oxyhydride SrVO<sub>2</sub>H Perovskite-type oxyhydrides are hydride-ion-conducting materials of promise for several types of technological applications; however, the conductivity is often too low for practical use and, on a fundamental level, the mechanism of hydride-ion diffusion remains unclear. Here, we, with the use of neutron scattering techniques, investigate the diffusional dynamics of hydride ions in the layered perovskite-type oxyhydride SrVO<sub>2</sub>H. By monitoring the intensity of the elastically scattered neutrons upon heating the sample from 100 to 430 K, we establish an onset temperature for diffusional hydride-ion dynamics at about 250 K. Above this temperature, the hydride ions are shown to exhibit two-dimensional diffusion restricted to the hydride-ion sublattice of SrVO<sub>2</sub>H and that occurs as a series of jumps of a hydride ion to a neighboring hydride-ion vacancy, with an enhanced rate for backward jumps due to correlation effects. Analysis of the temperature dependence of the neutron scattering data shows that the localized jumps of hydride ions are featured by a mean residence time of the order of 10 ps with an activation energy of 0.1 eV. The long-range diffusion of hydride ions occurs on the timescale of 1 ns and with an activation energy of 0.2 eV. The hydride-ion diffusion coefficient is found to be of the order of 1 × 10<sup>-6</sup> cm<sup>2</sup> s<sup>-1</sup> in the temperature range of 300-430 K, which is similar to other oxyhydrides but higher than for proton-conducting perovskite analogues. Tuning of the hydride-ion vacancy concentration in SrVO<sub>2</sub>H thus represents a promising gateway to improve the ionic conductivity of this already highly hydride-ion-conducting material. Hydride ; Ion ; Diffusion ; Chemistry ; Activation energy ; Atmospheric temperature range ; Perovskite (structure) ; Analytical Chemistry (journal) ; Vacancy defect ; Proton ; Materials science ; Chemical physics ; Inorganic chemistry ; Physical chemistry ; Atomic physics ; Crystallography ; Hydrogen ; Thermodynamics ; Nuclear physics ; Physics ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Advanced Condensed Matter Physics ; Magnetic and transport properties of perovskites and related materials
Authors: Denis M. Strachan | James J. Neeway | Larry R. Pederson | Daniel K. Schreiber | Alexandre V. Mitroshkov | Zihua Zhu | Joseph V. Ryan
Source: Geochimica et Cosmochimica Acta (article, 2021-12-10)
Field: Materials Science — Materials Chemistry

On the dissolution of a borosilicate glass with the use of isotopic tracing – Insights into the mechanism for the long-term dissolution rate Dissolution ; Borosilicate glass ; Corrosion ; Radioactive waste ; Mineralogy ; Chemistry ; Silicate ; Chemical engineering ; Materials science ; Metallurgy ; Nuclear chemistry ; Physical chemistry Nuclear materials and radiation effects ; Building materials and conservation ; Geological and Geochemical Analysis
Authors: Thi Nhung Tran | Jun-Ho Kim | Joo-Sung Park | Youngkun Chung | Jaemun Han | Seung-Jun Oh | Seoktae Kang
Source: Applied Sciences (article, 2021-02-16)
Field: Chemistry — Inorganic Chemistry

Novel Hydroxyapatite Beads for the Adsorption of Radionuclides from Decommissioned Nuclear Power Plant Sites Although a powdered form of hydroxyapatite (p-HdA) has been studied for the adsorption of heavy metals that contaminate the restoration sites of decommissioned nuclear power plants, most of the studies are limited in the laboratory due to the head loss and post-separation in practical applications. Herein, we fabricated a porous bead form of HdA (b-HdA) as a novel adsorbent for removing radionuclides from aqueous environments via a facile synthesis by mixing the p-HdA precursor and polyvinyl butyral (PVB) as a binder and added a sintering process for the final production of a porous structure. The spherical b-HdA with an approximate diameter of 2.0 mm was successfully fabricated. The effectiveness of the b-HdA at removing Co(II) was investigated via the adsorption equilibrium at various experimental temperatures. The b-HdA exhibited the adsorption capacity for Co(II) ions with a maximum of 7.73 and 11.35 mg/g at 293 K and 313 K, respectively. The experimental kinetic data were well described using a pseudo-second-order kinetic model, and the adsorption mechanisms of Co(II) onto the b-HdA were revealed to be a chemisorption process with intraparticle diffusion being the rate-limiting step. In addition, the competitive adsorption onto the b-HdA with the order of U(VI) &gt; Co(II) &gt; Ni(II) &gt; Sr(II) &gt; Cs(I) was also observed in the multi-radionuclides system. Considering the advantages of the size, applicability to the continuous-flow column, and the easy separation from treated water, the b-HdA can be an excellent absorbent with high potential for practical applications for removing radionuclides. Adsorption ; Materials science ; Aqueous solution ; Porosity ; Sorption ; Nuclear chemistry ; Diffusion ; Chemisorption ; Chemical engineering ; Chemistry ; Radiochemistry ; Composite material ; Organic chemistry Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Nuclear materials and radiation effects
Authors: Utkarsh Bhardwaj | Andrea E. Sand | M. Warrier
Source: Computational Materials Science (article, 2021-04-15)
Field: Materials Science — Materials Chemistry

Graph theory based approach to characterize self interstitial defect morphology Cluster (spacecraft) ; Computer science ; Morphology (biology) ; Graph ; Algorithm ; Biological system ; Crystallographic defect ; Theoretical computer science ; Materials science ; Chemistry ; Crystallography Machine Learning in Materials Science ; Ion-surface interactions and analysis ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Yanping Zhang | Manik Chandra Sil | Chih‐Ming Chen
Source: Applied Surface Science (article, 2021-07-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Organosiloxane nanolayer as diffusion barrier for Cu metallization on Si Materials science ; Silicide ; Alkyl ; Diffusion barrier ; Nanotechnology ; Miniaturization ; Diffusion ; Annealing (glass) ; Microelectronics ; Silicon ; Chemical engineering ; Layer (electronics) ; Chemistry ; Optoelectronics ; Organic chemistry ; Composite material Copper Interconnects and Reliability ; Semiconductor materials and devices ; Metal and Thin Film Mechanics
Authors: Kamal Choudhary | Francesca Tavazza
Source: Physical Review Materials (article, 2021-05-07)
Field: Materials Science — Materials Chemistry

Predicting anomalous quantum confinement effect in van der Waals materials Materials with van der Waals bonding are known to exhibit a quantum confinement effect, in which the electronic band gap of the three-dimensional realization of a material is lower than that of its two-dimensional (2D) counterpart. However, the possibility of an anomalous quantum confinement effect (AQCE) exists, where the band gap trend is reversed. In this work, we computationally identify materials for which such AQCE occurs. Using density-functional theory, we compute \ensuremath{\sim}1000 OptB88vdW (semilocal functional), \ensuremath{\sim}50 HSE06, and \ensuremath{\sim}50 PBE0 (hybrid functional) band gaps for bulk and their corresponding monolayers in the JARVIS-DFT database. OptB88vdW identifies 65 AQCE materials, but the hybrid functionals only confirm such findings in 14 cases. Some of the AQCE systems identified through HSE06 and PBE0 are hydroxides or oxide hydroxide compounds [$\mathrm{AlO}{\mathrm{H}}_{2}$, $\mathrm{Mg}{(\mathrm{OH})}_{2}$, ${\mathrm{Mg}}_{2}{\mathrm{H}}_{2}{\mathrm{O}}_{3}$, $\mathrm{Ni}{(\mathrm{OH})}_{2}$, and $\mathrm{Sr}{\mathrm{H}}_{2}{\mathrm{O}}_{3}$], as well as Sb-halogen-chalcogenide compounds (SbSBr and SbSeI) and alkali-chalcogenides (RbLiS and RbLiSe). A detailed electronic structure analysis, based on band structure and projected density of states, shows AQCE is often characterized by lowering of the conduction band in the monolayer and corresponding changes in the ${p}_{z}$ electronic orbital contribution, with $z$ being the nonperiodic direction in the 2D case. We investigated the possibility of these materials being topological through spin-orbit spillage calculations and determined that they are not. We believe our computational results would spur the effort to validate the results experimentally and will have an impact on band-gap engineering applications based on low-dimensional materials. Our systematic approach also shows that data-driven approaches can be used to discover a new phenomenon such as AQCE. van der Waals force ; Band gap ; Monolayer ; Electronic structure ; Hybrid functional ; Realization (probability) 2D Materials and Applications ; Chemical and Physical Properties of Materials ; Thermal properties of materials
Authors: Bethany E. Matthews | Michel Sassi | Christopher M. Barr | Colin Ophus | Tiffany C. Kaspar | Weilin Jiang | Khalid Hattar | Steven R. Spurgeon
Source: Nano Letters (article, 2021-06-10)
Field: Materials Science — Materials Chemistry

Percolation of Ion-Irradiation-Induced Disorder in Complex Oxide Interfaces Mastery of order-disorder processes in highly nonequilibrium nanostructured oxides has significant implications for the development of emerging energy technologies. However, we are presently limited in our ability to quantify and harness these processes at high spatial, chemical, and temporal resolution, particularly in extreme environments. Here, we describe the percolation of disorder at the model oxide interface LaMnO<sub>3</sub>/SrTiO<sub>3</sub>, which we visualize during <i>in situ</i> ion irradiation in the transmission electron microscope. We observe the formation of a network of disorder during the initial stages of ion irradiation and track the global progression of the system to full disorder. We couple these measurements with detailed structural and chemical probes, examining possible underlying defect mechanisms responsible for this unique percolative behavior. Percolation (cognitive psychology) ; Materials science ; Irradiation ; Ion ; Chemical physics ; Transmission electron microscopy ; Oxide ; Nanotechnology ; Chemistry ; Physics Electronic and Structural Properties of Oxides ; Nuclear materials and radiation effects ; Advanced Condensed Matter Physics
Authors: Pengxiang Si | Mingrui Liang | Manyou Sun | Boxin Zhao
Source: iScience (article, 2021-05-25)
Field: Chemistry — Organic Chemistry

Nature-inspired robust hydrochromic film for dual anticounterfeiting Nature-inspired materials have been actively developed for anticounterfeiting applications. Among a variety of stimuli-responsive anticounterfeiting strategies, hydrochromic materials exhibit reversible color change in response to moisture or water and have the advantage of being easy to authenticate. However, the security level of current hydrochromic anticounterfeiting materials is not sufficient for practical applications since they only exhibit a single anticounterfeiting function, where the information switches between visible and invisible. To improve the security level and efficiency of hydrochromic anticounterfeiting materials, here we developed a robust dual hydrochromic material via the self-assembly of polyurethane (PU)-polyelectrolytes colloids with which the desired information can not only switch between visible and invisible but also transform from one pattern to another within 3 s without the need of any external instruments. The bio-inspiration, material design and demonstrated hydrochromic properties might have profound implications for using colloidal complexes to make advanced anticounterfeiting materials. Dual (grammatical number) ; Nanotechnology ; Dual role ; Dual function ; Variety (cybernetics) ; Function (biology) ; Computer science ; Computer security ; Materials science ; Chemistry ; Artificial intelligence ; Art Polydiacetylene-based materials and applications ; Photochromic and Fluorescence Chemistry ; Conducting polymers and applications