jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Natalie P. Holmes | Daniel Elkington | Matthew Bergin | Matthew J. Griffith | Anirudh Sharma | Adam Fahy | Mats R. Andersson | Warwick J. Belcher | Jakub Rysz | Paul C. Dastoor
Source: ACS Applied Electronic Materials (article, 2021-03-12)
Field: Materials Science — Polymers and Plastics

Temperature-Modulated Doping at Polymer Semiconductor Interfaces Understanding doping in polymer semiconductors has important implications for the development of organic electronic devices. This study reports a detailed investigation of the doping of the poly(3-hexylthiophene) (P3HT)/Nafion bilayer interfaces commonly used in organic biosensors. A combination of UV–visible spectroscopy, dynamic secondary ion mass spectrometry (d-SIMS), dynamic mechanical thermal analysis, and electrical device characterization reveals that the doping of P3HT increases with annealing temperature, and this increase is associated with thermally activated interdiffusion of the P3HT and Nafion. First-principles modeling of d-SIMS depth profiling data demonstrates that the diffusivity coefficient is a strong function of the molar concentration, resulting in a discrete intermixed region at the P3HT/Nafion interface that grows with increasing annealing temperature. Correlating the electrical conductance measurements with the diffusion model provides a detailed model for the temperature-modulated doping that occurs in P3HT/Nafion bilayers. Point-of-care testing has created a market for low-cost sensor technology, with printed organic electronic sensors well positioned to meet this demand, and this article constitutes a detailed study of the doping mechanism underlying such future platforms for the development of sensing technologies based on organic semiconductors. Doping ; Materials science ; Secondary ion mass spectrometry ; Organic semiconductor ; Semiconductor ; Nafion ; Annealing (glass) ; Optoelectronics ; Nanotechnology ; Analytical Chemistry (journal) ; Ion ; Composite material ; Chemistry ; Electrochemistry ; Organic chemistry ; Physical chemistry ; Electrode Conducting polymers and applications ; Analytical Chemistry and Sensors ; Organic Electronics and Photovoltaics
Authors: А. П. Блохин
Source: Journal of Applied Spectroscopy (article, 2021-11-01)
Field: Chemistry — Physical and Theoretical Chemistry

Collisional Depolarization of Luminescence of Polyatomic Molecules with Internal Rotations Polyatomic ion ; Rotational diffusion ; Depolarization ; Luminescence ; Molecule ; Relaxation (psychology) ; Biomolecule ; Anisotropy ; Moment of inertia ; Fluorescence ; Chemical physics ; Molecular physics ; Chemistry ; Materials science ; Atomic physics ; Nanotechnology ; Physics ; Classical mechanics ; Biophysics ; Optics ; Optoelectronics Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials ; Spectroscopy and Quantum Chemical Studies
Authors: Malika Arabi | Abdelhamid Elias | Yasmine Ait younes | Ziane Kamel | I. Toumert | Belkacem Mansouri
Source: Research Square (preprint, 2021-11-29)
Field: Chemistry — Organic Chemistry

Study of The Sorption of The Total Phenolic Compounds From Olive Mill Wastewater By Natural Soils: Conventional and Under Microwave Irradiation Kinetics. Sorption ; Wastewater ; Kinetics ; Microwave irradiation ; Chemistry ; Soil water ; Mill ; Environmental chemistry ; Microwave ; Pulp and paper industry ; Environmental science ; Environmental engineering ; Organic chemistry ; Adsorption ; Soil science ; Physics ; Engineering Edible Oils Quality and Analysis ; Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis
Authors: Sanggyu Chong | Sven M. J. Rogge | Jihan Kim
Source:  (preprint, 2021-07-27)
Field: Chemistry — Inorganic Chemistry

Tunable Electrical Conductivity of Flexible Metal–Organic Frameworks We present the computational design of naphthalene diimide (NDI)-containing metal pyrazolate MOFs (M(NDIDP), M = Zn, Co, Fe) judiciously bestowed with both framework flexibility and electrical conductivity. M(NDIDP) MOFs exhibit “wine rack” type flexibility, allowing them to partake in pressure-induced structural transitions at low pressures and room temperature. The MOFs are also equipped with closely packed redox-active NDI moieties, which results in dispersive conduction band minima for n-type charge transport and conductivity. Remarkably, structural transitions of the designed MOFs are found to facilitate the rearrangement of NDI moieties. As a result, conductivity of M(NDIDP) MOFs can be finely tuned, which is evidenced by the gradual shift from 1D to 2D charge transport and up to 7.5-fold reduction in carrier effective mass (2.76m0 to 0.37m0) when transitioning between different structural configurations. The unprecedented discovery of flexible MOFs with tunable electrical conductivity presented in this work firmly establishes MOFs as versatile candidate materials for multifunctional electronics. Materials science ; Conductivity ; Metal-organic framework ; Electrical conductor ; Nanotechnology ; Electrical resistivity and conductivity ; Chemical physics ; Thermal conduction ; Flexibility (engineering) ; Charge carrier ; Optoelectronics ; Chemistry ; Electrical engineering ; Physical chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Boron and Carbon Nanomaterials Research ; Organic and Molecular Conductors Research
Authors: Hesham H. El-Feky | Gamal O. El-Sayed | R.R. Shalabi
Source: Benha Journal of Applied Sciences (article, 2021-11-01)
Field: Chemistry — Organic Chemistry

Removal of Acid Blue 342 from Aqueous Solution by Fe2O3/Fe3O4 Magnetic Nanocomposite The synthesis, characterization and capacity studies of fabricated magnetic Fe2O3/Fe3O4 nanocomposites capable of adsorbing with Acid Blue 342 dye (AB) were reported. The product was characterized by FT-IR, XRD, SEM and TEM techniques. The crystallite size calculated using the Scherrer formula for the fabricated nanocomposite was about 22.38 nm. The results of SEM analysis show rough surfaces and many visible fluffy mesoporous. The adsorption properties of the Fe2O3/Fe3O4 nanocomposites for the removal of Acid Blue 342 dye (AB) were examined. By using a batch method, various parameters affecting the adsorption properties were studied. The results revealed that Fe2O3/Fe3O4 nanostructure gave high adsorption capacity equal 39.45 mg/g. The equilibrium isotherm, kinetics parameters of the adsorption process were also calculated. The study indicated that the pseudo second-order adsorption mechanism is predominate and that the overall rate of the AB dye adsorption process was controlled by the chemisorption process. Nanocomposite ; Aqueous solution ; Chemical engineering ; Materials science ; Chemistry ; Nuclear chemistry ; Composite material ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions ; Extraction and Separation Processes ; Water Quality Monitoring and Analysis
Authors: Sayed Mohammed Adnan | Sadaf Zaidi | Inamuddin Inamuddin
Source: Oriental Journal Of Chemistry (article, 2021-04-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High Energy Density Polyaniline/Exfoliated Graphite Based Supercapacitor with Improved Stability in Wide Voltage Window In this work, polyaniline/exfoliated graphite-based conducting polymer composites have been prepared and brought under speculation to improve the stability at a high voltage window, ultimately improving the material's supercapacitance behavior. The specific capacitance of 356 F/g at a scan rate of 10 mV/s in the potential window -1V to +1V and cycling retention 82 % after 1000 cycles using aqueous electrolyte (0.1 M Na2SO4) at ambient condition is reported. The energy density and power density are found to be 318 Wh/kg and 12.5 kW/kg, respectively, at a specific current density of 12.5 A/g. The developedcomposite is stable, even at high voltage. This composite obtained is low cost and is stable in aqueous solutions in a wide voltage window. Polyaniline ; Supercapacitor ; Graphite ; Capacitance ; Power density ; Electrolyte ; Voltage ; Materials science ; Aqueous solution ; Horizontal scan rate ; Composite number ; Electrode ; Composite material ; Electrochemistry ; Chemical engineering ; Chemistry ; Polymer ; Power (physics) ; Electrical engineering ; Cyclic voltammetry ; Organic chemistry ; Polymerization ; Physics Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Thabang N. Mphateng | António Benjamim Mapossa | James Wesley‐Smith | Shatish Ramjee | Walter W. Focke
Source: Research Square (preprint, 2021-12-06)
Field: Materials Science — Biomaterials

Cellulose Diacetate/Organoclay Nanocomposites as Controlled Release Matrices for Pest Control Applications Abstract This study aimed to develop cellulose-based polymer matrices as controlled release devices for plant-based insect repellents and attractants, with the aim of finding sustainable and environmentally friendly pest control methods for agricultural applications. Citronellol, terpineol and methyl salicylate were the selected active compounds for this study. Their compatibility with cellulose diacetate was predicted using Hansen Solubility Parameters, which predicted terpineol as the most compatible with cellulose diacetate, followed by methyl salicylate and citronellol. This was consistent with the plasticization efficiency trend from DMA results of solvent cast cellulose diacetate films containing the active compounds. The chemical identity of the films and cellulose diacetate-active compound intermolecular interactions were verified by FTIR. TGA demonstrated the thermal stability of cellulose diacetate/active compound/clay formulations at temperatures not exceeding 170 °C. Cellulose diacetate/organoclay nanocomposite matrices containing the active compounds at 35 wt-% were prepared by twin screw extrusion compounding, with the active compounds also functioning as plasticizers. The amount of active compound in the strands was determined by solvent extraction and TGA. Both methods showed that small amounts of active compound were lost during the compounding process. SEM demonstrated the effect of organoclay on the internal morphology of the matrix, whereas TEM showed clay dispersion and intercalation within the matrix. The matrix served as a reservoir for the active compounds while simultaneously controlling their release into the environment. Release profiles, obtained through oven ageing at 40 °C for 70 days, were fitted to existing Log-logistic and Weibull models, and novel Diffusion and Modified Weibull release models. Citronellol was released the fastest, followed by methyl salicylate and terpineol. The findings suggest that cellulose diacetate/organoclay strands are promising controlled-release matrices for pest control purposes. Organoclay ; Nanocomposite ; Cellulose ; Materials science ; PEST analysis ; Composite material ; Chemical engineering ; Polymer science ; Business ; Engineering Nanocomposite Films for Food Packaging ; Insect Pest Control Strategies ; Allelopathy and phytotoxic interactions
Authors: Mahnaz Kamaliardakani | Jaana Vapaavuori | Xiaoxiao Wang | Ribal Georges Sabat | C. Géraldine Bazuin | Christian Pellerin
Source: The Journal of Physical Chemistry B (article, 2021-07-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular-Level Photo-Orientation Insights into Macroscopic Photo-Induced Motion in Azobenzene-Containing Polymer Complexes As part of continuing efforts to deepen the understanding of photo-induced mass transport in azo-containing polymers, we compared the diffraction efficiency (DE) during surface-relief grating (SRG) inscription, photo-induced molecular orientation (<<i>P</i><sub>2</sub>>), and thermal stability in two sets of supramolecular azopolymer complexes, namely, hydrogen-bonded (H-bonded) and ionically bonded (i-bonded) complexes, both as a function of the polymer degree of polymerization (DP). To that end, poly(4-vinylpyridine) (P4VP) polymers with DPs of 41, 480, and 1900 were H-bonded at an equimolar ratio with 4-hydroxy-4'-dimethylaminoazobenzene (azoOH), and the fully quaternized derivatives of the three P4VPs (P4VPMe) were i-bonded <i>via</i> ion exchange to sodium 4-[(4-dimethylamino)-phenylazo]benzene sulfonate (azoSO<sub>3</sub>), also known as methyl orange, where the OH functionality of azoOH is replaced by a sulfonate group. The i-bonded complexes show much better DE performances and <<i>P</i><sub>2</sub>> levels than those of H-bonded complexes, which we relate to the liquid crystal structure of the former complexes. Fitting the <<i>P</i><sub>2</sub>> curves by a biexponential equation leads to two parameters associated with a fast trans-cis or angular hole burning (AHB) process and a slow angular redistribution (AR) process of the azo, respectively. It is found that AHB is predominant in the H-bonded complexes, whereas the AR contribution is much greater in the i-bonded complexes, assuring their superior SRG efficiency that is enabled by the anisotropic free volume created mainly by the AR process. In each set of complexes, the SRG efficiency is much better for the lowest DP complex, while the AR contribution is constant (and low) for the H-bonded complexes and increases roughly linearly with the decrease in DP for the i-bonded complexes. The latter difference might be related to the presence of entanglements in the complexes with DPs 480 and 1900, which slow down the macroscopic movement during SRG inscription but not the molecular-scale movement in photo-orientation. Azobenzene ; Polymer ; Sulfonate ; Monomer ; Supramolecular chemistry ; Chemistry ; Polymerization ; Polymer chemistry ; Materials science ; Crystallography ; Crystal structure ; Sodium ; Organic chemistry Liquid Crystal Research Advancements ; Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies
Authors: Yongwei Chen | Houxiao Wu | Liang Yu | Shi Tu | Ying Wu | Zhong Li | Qibin Xia
Source:  (preprint, 2021-06-26)
Field: Chemistry — Inorganic Chemistry

Exploiting thermodynamic-kinetic synergetic effect for C3H6/C3H8 separation in pillar-layer MOFs Efficient adsorption separation of propylene (C3H6) and propane (C3H8) can largely lower the energy consumption compared to the current energy-intensive cryogenic distillation. Herein, we report an isoreticular family of pillar-layer metal-organic frameworks (MOFs), M(AIP)(BPY)0.5 (M = Co, Ni, and Zn), for efficient C3H6/C3H8 separation by exploiting thermodynamic and kinetic effects, circumventing disadvantages of each separation mechanism. The three MOFs feature an open metal site for each metal node and uniform but narrow one-dimensional (1D) channels, offering strong binding sites toward C3H6 via π-complexations while obstructing the diffusion of bulkier C3H8. The Ni-MOF shows the best separation performance based on the highest thermodynamic and kinetic C3H6/C3H8 selectivity, further verified by computational simulations. Ni(AIP)(BPY)0.5 has a moderate C3H6 uptake of 1.94 mmol/g but a remarkably high C3H6/C3H8 uptake ratio of 4.26 at 298 K and 1 bar. Efficient C3H6/C3H8 separation, good recyclability, moisture and water stability of Ni(AIP)(BPY)0.5 are confirmed. Propane ; Kinetic energy ; Adsorption ; Selectivity ; Diffusion ; Metal-organic framework ; Metal ; Chemical engineering ; Chemistry ; Materials science ; Thermodynamics ; Physical chemistry ; Catalysis ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Enhanced Oil Recovery Techniques
Authors: Uche Anyanwu | Gbenga Oluyemi
Source: Preprints.org (review, 2021-05-07)
Field: Materials Science — Biomaterials

Effect of Produced Sand Particles and Fines on Scale Inhibitor: A Review Scale inhibitors are deployed as preventive and rejuvenation operation in oil and gas industry when production operations are under threat or menace of scale blockage. The application of scale inhibitors is carried out through a method known as squeezing. In general, the squeeze process is governed by inhibitor-rock interaction which is described by adsorption/desorption isotherm. Most reservoirs produce loose sand grains or fine sand which float and flow within the pore spaces along with the squeezed scale inhibitors. Hypothetical reports have shown that not all scale inhibitors pumped into the formation adsorb onto the formation rock. A number of factors (irreversible adsorption, pH changes, competing ions, concentration and temperature) have been considered to affect the adsorption and return profile of these scale inhibitors. This review work examines the performances of most common scale inhibitors used in the oil and gas production activities, theoretical application in reservoirs and how loose fine sand grains affect the adsorption and desorption characteristics of squeezed scale inhibitors. Additionally, presented were overviews of previous reports on fine sand production and migration of fine sands through formation pores in reservoirs. Adsorption ; Desorption ; Scale (ratio) ; SCALE-UP ; Chemical engineering ; Petroleum engineering ; Chemistry ; Float (project management) ; Environmental science ; Geology ; Organic chemistry ; Engineering ; Physics Calcium Carbonate Crystallization and Inhibition ; Hydraulic Fracturing and Reservoir Analysis ; Drilling and Well Engineering
Authors: Katarzyna Majerczak | Ophélie Squillace | Zhiwei Shi | Zhanping Zhang | Zhenyu J. Zhang
Source: Frontiers of Chemical Science and Engineering (article, 2021-12-28)
Field: Chemistry — Organic Chemistry

Molecular diffusion in ternary poly(vinyl alcohol) solutions Abstract The diffusion kinetics of a molecular probe—rhodamine B—in ternary aqueous solutions containing poly(vinyl alcohol), glycerol, and surfactants was investigated using fluorescence correlation spectroscopy and dynamic light scattering. We show that the diffusion characteristics of rhodamine B in such complex systems is determined by a synergistic effect of molecular crowding and intermolecular interactions between chemical species. The presence of glycerol has no noticeable impact on rhodamine B diffusion at low concentration, but significantly slows down the diffusion of rhodamine B above 3.9% (w/v) due to a dominating steric inhibition effect. Furthermore, introducing surfactants (cationic/nonionic/anionic) to the system results in a decreased diffusion coefficient of the molecular probe. In solutions containing nonionic surfactant, this can be explained by an increased crowding effect. For ternary poly(vinyl alcohol) solutions containing cationic or anionic surfactant, surfactant—polymer and surfactant—rhodamine B interactions alongside the crowding effect of the molecules slow down the overall diffusivity of rhodamine B. The results advance our insight of molecular migration in a broad range of industrial complex formulations that incorporate multiple compounds, and highlight the importance of selecting the appropriate additives and surfactants in formulated products. Vinyl alcohol ; Pulmonary surfactant ; Rhodamine ; Rhodamine B ; Chemistry ; Diffusion ; Ternary operation ; Dynamic light scattering ; Cationic polymerization ; Aqueous solution ; Chemical engineering ; Organic chemistry ; Polymer chemistry ; Polymer ; Fluorescence ; Thermodynamics Surfactants and Colloidal Systems ; Photochemistry and Electron Transfer Studies ; Protein Interaction Studies and Fluorescence Analysis
Authors: Siqi Tang | Seungrag Choi | Lawrence L. Tavlarides
Source:  (preprint, 2021-05-26)
Field: Materials Science — Materials Chemistry

Methyl Iodide Adsorption on Reduced Silver-Functionalized Silica Aerogel: How Temperature Impacts the Adsorption? To understand the effect of temperature to the adsorption, 104 ppbv and 1044 ppbv methyl iodide (CHI) adsorptions on reduced silver-functionalized silica aerogel (Ag-Aerogel) at 100, 150 and 200 ℃ were performed. In the experiments, a significantly high uptake rate (3 – 4 times higher than that at 100 and 150 ℃) was observed for the 104 ppbv adsorption at 200 ℃. To explain such behavior, a potential reaction pathway was proposed and multiple physical analyses including nitrogen titration, x-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) were performed. Based on the results, the contributing factors appear to be the formation of different Ag-I components induced by temperature, higher silver site availability, decreasing diffusion limitation, and increasing reaction rate described by the Arrhenius relationship. Aerogel ; Adsorption ; X-ray photoelectron spectroscopy ; Iodide ; Scanning electron microscope ; Arrhenius equation ; Methyl iodide ; Materials science ; Chemistry ; Inorganic chemistry ; Analytical Chemistry (journal) ; Chemical engineering ; Nanotechnology ; Activation energy ; Physical chemistry ; Organic chemistry ; Composite material Covalent Organic Framework Applications ; Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors
Authors: P. P. Kostrobij | B. M. Markovych | Iryna Ryzha | М. В. Токарчук
Source: Mathematical Modeling and Computing (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Statistical theory of catalytic hydrogen oxidation processes. Basic equations A statistical description for the processes of catalytic hydrogen oxidation is proposed taking into account the reaction--diffusion processes for magnetoactive ions and atoms adsorbed on the metal surface. The basic non-Markov transfer equations are obtained for the abbreviated description parameters of reaction-diffusion processes for magnetoactive ions and atoms adsorbed on the metal surface in the method of nonequilibrium statistical Zubarev operator. Weakly nonequilibrium reaction-diffusion processes are also considered. Non-equilibrium thermodynamics ; Catalysis ; Adsorption ; Diffusion ; Hydrogen ; Metal ; Metal ions in aqueous solution ; Ion ; Operator (biology) ; Chemistry ; Thermodynamics ; Chemical physics ; Catalytic oxidation ; Physical chemistry ; Statistical physics ; Materials science ; Physics ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Aquatic and Environmental Studies
Authors: Stephen Peppin
Source:  (preprint, 2021-02-11)
Field: Chemistry — Physical and Theoretical Chemistry

Effective hard-sphere model of diffusion in aqueous polymer solutions An effective hard-sphere model of the diffusion and cross-diffusion of salt in unentangled polymer solutions is developed. Given the viscosity, sedimentation coefficient and osmotic pressure of the polymer, the model predicts the diffusion and cross-diffusion coefficients as functions of the polymer concentration and molecular weight. The results are compared with experimental data on NaCl diffusion in aqueous polyethylene glycol solutions, showing good agreement at polymer molecular weights up to 400 g/L. At higher molecular weights the model becomes less accurate, likely because of the effects of entanglement. The tracer Fickian diffusivity can be written in the form of a Stokes-Einstein equation containing the solution viscosity. For NaCl diffusion in polyethylene glycol solutions, the Stokes-Einstein equation breaks down as the polymer size increases. Using Batchelor’s viscous correction factor to determine an effective viscosity experienced by the salt ions within the polymer matrix leads to much closer agreement with experiment. Viscosity ; Diffusion ; Thermodynamics ; Aqueous solution ; Polymer ; Thermal diffusivity ; Polyethylene glycol ; Chemistry ; Osmotic pressure ; Materials science ; Physics ; Physical chemistry ; Organic chemistry Electrostatics and Colloid Interactions ; Material Dynamics and Properties ; Chemical and Physical Properties in Aqueous Solutions