jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Juan Bisquert
Source: The Journal of Physical Chemistry Letters (article, 2023-12-01)
Field: Materials Science — Polymers and Plastics

Hysteresis in Organic Electrochemical Transistors: Distinction of Capacitive and Inductive Effects Organic electrochemical transistors (OECTs) are effective devices for neuromorphic applications, bioelectronics, and sensors. Numerous reports in the literature show persistent dynamical hysteresis effects in the current-voltage curves, attributed to the slow ionic charging of the channel under the applied gate voltage. Here we present a model that considers the dominant electrical and electrochemical operation aspects of the device based on a thermodynamic function of ion insertion. We identify the volume capacitance as the derivative of the thermodynamic function, associated with the chemical capacitance of the ionic-electronic film. The dynamical analysis shows that the system contains both capacitive and inductive hysteresis effects. The inductor response, which can be observed in impedance spectroscopy, is associated with ionic diffusion from the surface to fill the channel up to the equilibrium value. The model reveals the multiple dynamical features associated with specific kinetic relaxations that control the transient and impedance response of the OCET. Hysteresis ; Capacitance ; Capacitive sensing ; Materials science ; Dielectric spectroscopy ; Transistor ; Electrical impedance ; Bioelectronics ; Voltage ; Nanoporous ; Optoelectronics ; Negative impedance converter ; Electrochemistry ; Condensed matter physics ; Electrode ; Nanotechnology ; Electrical engineering ; Chemistry ; Biosensor ; Voltage divider ; Physics ; Engineering Conducting polymers and applications ; Advanced Memory and Neural Computing ; Organic Electronics and Photovoltaics
Authors: Yuchu Sun | Woon Gie Chong
Source: Materials Horizons (review, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural engineering of electrodes for flexible energy storage devices The emergence of multifunctional wearable electronics over the past decades has triggered the exploration of flexible energy storage devices. As an important component of flexible batteries, novel electrodes with good flexibility, mechanical stability and high energy density are required to adapt to mechanical deformation while powering devices. Electrodes with sophisticated designed structures are key to achieving novel batteries and supercapacitors with extended lifetimes under long-term deformation exposures. Many different novel structures including serpentine, auxetic and biomimetic are explored to construct electrodes thanks to their excellent mechanical deformability in three dimensions. This paper considers the various design strategies established for fabricating flexible electrodes using novel structural modifications. The current state-of-the-art developments of novel structures made of two-dimensional (2D) planar and three-dimensional (3D) cellular, interconnected architectures for flexible energy storage with different functionalities, are discussed. The key tunable geometrical parameters of structures for achieving high performance are critically assessed, and the challenges and limitations of electrodes facing their practical application are revealed, to offer new insights into future prospects of this field. Energy storage ; Electrode ; Materials science ; Nanotechnology ; Computer data storage ; Mechanical engineering ; Optoelectronics ; Computer science ; Engineering ; Computer hardware ; Chemistry ; Physics Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Antonio Malpica-Morales | Peter Yatsyshin | Miguel A. Durán-Olivencia | Serafim Kalliadasis
Source: The Journal of Chemical Physics (article, 2023-09-13)
Field: Materials Science — Materials Chemistry

Physics-informed Bayesian inference of external potentials in classical density-functional theory The swift progression and expansion of machine learning (ML) have not gone unnoticed within the realm of statistical mechanics. In particular, ML techniques have attracted attention by the classical density-functional theory (DFT) community, as they enable automatic discovery of free-energy functionals to determine the equilibrium-density profile of a many-particle system. Within classical DFT, the external potential accounts for the interaction of the many-particle system with an external field, thus, affecting the density distribution. In this context, we introduce a statistical-learning framework to infer the external potential exerted on a classical many-particle system. We combine a Bayesian inference approach with the classical DFT apparatus to reconstruct the external potential, yielding a probabilistic description of the external-potential functional form with inherent uncertainty quantification. Our framework is exemplified with a grand-canonical one-dimensional classical particle ensemble with excluded volume interactions in a confined geometry. The required training dataset is generated using a Monte Carlo (MC) simulation where the external potential is applied to the grand-canonical ensemble. The resulting particle coordinates from the MC simulation are fed into the learning framework to uncover the external potential. This eventually allows us to characterize the equilibrium density profile of the system by using the tools of DFT. Our approach benchmarks the inferred density against the exact one calculated through the DFT formulation with the true external potential. The proposed Bayesian procedure accurately infers the external potential and the density profile. We also highlight the external-potential uncertainty quantification conditioned on the amount of available simulated data. The seemingly simple case study introduced in this work might serve as a prototype for studying a wide variety of applications, including adsorption, wetting, and capillarity, to name a few. Statistical physics ; Grand canonical ensemble ; Inference ; Bayesian inference ; Density functional theory ; Probabilistic logic ; Statistical mechanics ; Context (archaeology) ; Microcanonical ensemble ; Canonical ensemble ; Physics ; Monte Carlo method ; Computer science ; Bayesian probability ; Artificial intelligence ; Mathematics ; Quantum mechanics ; Statistics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Prince Sharma | Ganesh Balasubramanian
Source: Chemistry of Materials (article, 2023-09-15)
Field: Materials Science — Materials Chemistry

Electronic and Lattice Distortions Induce Elastic Softening in Refractory Multicomponent Borides Borides are extensively employed in applications demanding exceptionally high hardness, which arises from the unique and strong crystallographic arrangement of boron atoms therein. Addition of multiprincipal elements in borides is expected to enhance their structural properties due to lattice distortion and high configurational entropy. In contrast, we unravel a phenomenon of elastic softening in refractory multicomponent borides from first-principle predictions, which concur with experimentally determined metrics in their single-phase multiprincipal element counterparts. The reductions in the bulk and Young's modulus of these compounds are attributed to the lengthening and distortion of the boron-boron bonds and angles, but more critically to the perturbation in the charge densities arising from the different cations and the consequential increase in statistical weights of the <i>d</i><sup>5</sup> configuration states of the transition metals present in the boride.. Boride ; Materials science ; Softening ; Boron ; Lattice (music) ; Condensed matter physics ; Elastic modulus ; Chemical physics ; Thermodynamics ; Crystallography ; Metallurgy ; Composite material ; Chemistry Boron and Carbon Nanomaterials Research ; Diamond and Carbon-based Materials Research ; MXene and MAX Phase Materials
Authors: Ahmed Azzouz‐Rached | Ismail Ouadha | Mudasser Husain | H. Rached | Hamza Rekab-Djabri | Ali Bentouaf | Tariq Hadji | Nourreddine Sfina | Hind Albawali | Vineet Tirth | Mohammed A. Amin | Nasir Rahman
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO<sub>3</sub> (B = Ti &amp; Fe) for high energy applications Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO<sub>3</sub> compounds through the first-principles <i>ab initio</i> approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U. The Ti and Fe-based YBO<sub>3</sub> perovskite compounds are found to be actively promising within the ferromagnetic configuration and their lattice parameters are consistent with the previous studies. The calculations of formation energy signify that the compounds YBO<sub>3</sub> are stable thermodynamically. The electronic properties are computed and evaluated by the band structure and density of states for both compounds and the results depict that these materials are ferromagnetic half-metallic. Mechanically these compounds are stable, ductile, anisotropic, and hard to scratch. The thermal properties are evaluated for YBO<sub>3</sub> (B = Ti and Fe) compounds up to a temperature range of 2000 K. This work can open new opportunities for further exploration in this field. Orthorhombic crystal system ; Perovskite (structure) ; Materials science ; Energy (signal processing) ; Crystallography ; Chemistry ; Physics ; Crystal structure ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; Thermal Expansion and Ionic Conductivity ; Ferroelectric and Piezoelectric Materials
Authors: Ataur Rahman | Kyaw Myo Aung | Sany Izan Ihsan | Raja Mazuir Raja Ahsan Shah | Mansour Al Qubeissi | Mohannad Aljarrah
Source: Energies (article, 2023-03-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Solar Energy Dependent Supercapacitor System with ANFIS Controller for Auxiliary Load of Electric Vehicles Innovations are required for electric vehicles (EVs) to be lighter and more energy efficient due to the range anxiety issue. This article introduces an intelligent control of an organic structure solar supercapacitor (OSSC) for EVs to meet electrical load demands with solar renewable energy. A carbon fibre-reinforced polymer, nano zinc oxide (ZnO), and copper oxide (CuO) fillers have been used in the development of OSSC prototypes. The organic solar cell, electrical circuits, converter, controller, circuit breaker switch, and batteries were all integrated for the modelling of OSSCs. A carbon fibre (CF)-reinforced CuO-doped polymer was utilised to improve the concentration of electrons. The negative electrodes of the CF were strengthened with nano ZnO epoxy to increase the mobility of electrons as an n-type semiconductor (energy band gap 3.2–3.4 eV) and subsequently increased to 3.5 eV by adding 6% π-carbon. The electrodes of the CF were strengthened with epoxy-filled nano-CuO as a p-type semiconductor to facilitate bore/positive charging. They improve the conductivity of the OSSC. The OSSC power storage was controlled by an adaptive neuro-fuzzy intelligent system controller to meet the load demand of EVs and auxiliary battery charging. Moreover, a fully charged OSSC (solar irradiance = 1000 W/m2) produced 561 W·h/m2 to meet the vehicle load demand with 45 A of auxiliary battery charging current. Therefore, the OSSC can save 15% in energy efficiency and contribute to emission control. The integration of an OSSC with an EV battery can minimise the weight and capacity of the battery by 7.5% and 10%, respectively. Supercapacitor ; Materials science ; Battery (electricity) ; Renewable energy ; Controller (irrigation) ; Energy storage ; Automotive engineering ; Electrical engineering ; Electrode ; Power (physics) ; Engineering ; Chemistry ; Electrochemistry ; Physics Supercapacitor Materials and Fabrication ; Advanced Battery Technologies Research ; Electric and Hybrid Vehicle Technologies
Authors: Yongli Lv | Sheng Zhang | Yunshan Zhang | Hongyao Yin | Yujun Feng
Source: Molecules (article, 2023-03-16)
Field: Chemistry — Organic Chemistry

Hydrophobically Associating Polyacrylamide “Water-in-Water” Emulsion Prepared by Aqueous Dispersion Polymerization: Synthesis, Characterization and Rheological Behavior The hydrophobically associating polyacrylamide (HAPAM) is an important kind of water-soluble polymer, which is widely used as a rheology modifier in many fields. However, HAPAM products prepared in a traditional method show disadvantages including poor water solubility and the need for hydrocarbon solvents and appropriate surfactants, which lead to environmental pollution and increased costs. To solve these problems, we reported a novel kind of HAPAM “water-in-water” (w/w) emulsion and its solution properties. In this work, a series of cationic hydrophobic monomers with different alkyl chain lengths were synthesized and characterized. Then, HAPAM w/w emulsions were prepared by the aqueous dispersion polymerization of acrylamide, 2-methylacryloylxyethyl trimethyl ammonium chloride and a hydrophobic monomer. All these emulsions can be stored more than 6 months, showing excellent stability. An optical microscopy observation showed that the particle morphology and the particle size of the HAPAM emulsion were more regular and bigger than the emulsion without the hydrophobic monomer. The solubility tests showed that such HAPAM w/w emulsions have excellent solubility, which took no more than 180 s to dilute and achieve a homogeneous and clear solution. The rheology measurements showed that the HAPAM association increases with a hydrophobe concentration or the length of hydrophobic alkyl chains, resulting in better shear and temperature resistances. The total reduced viscosity was 124.42 mPa·s for cw101, 69.81 mPa·s for cw6-1, 55.38 mPa·s for cw8-0.25, 48.95 mPa·s for cw12-0.25 and 28 mPa·s for cw16-0.25 when the temperature increased from 30 °C to 90 °C. The cw8-2.0 that contains a 2 mol% hydrophobe monomer has the lowest value at 19.12 mPa·s due to the best association. Based on the excellent stability, solubility and rheological properties, we believe that these HAPAM w/w emulsions could find widespread applications. Polyacrylamide ; Rheology ; Dispersion (optics) ; Emulsion ; Chemical engineering ; Aqueous solution ; Emulsion polymerization ; Polymerization ; Dispersion polymerization ; Characterization (materials science) ; Materials science ; Polymer chemistry ; Chemistry ; Polymer ; Organic chemistry ; Nanotechnology ; Composite material Surfactants and Colloidal Systems ; Enhanced Oil Recovery Techniques ; Electrostatics and Colloid Interactions
Authors: Tianyu Wang | Xinlei Duan | Hao Zhang | Jinlong Ma | Hangtian Zhu | Xin Qian | Jia‐Yue Yang | Te‐Huan Liu | Ronggui Yang
Source: InfoMat (article, 2023-09-05)
Field: Materials Science — Materials Chemistry

Origins of three‐dimensional charge and two‐dimensional phonon transports in <i>Pnma</i> phase <scp>PbSnSe<sub>2</sub></scp> thermoelectric crystal Abstract Recently, PbSnSe 2 alloy was found to exhibit a large hysteresis effect on transport properties, demonstrating its significant potential for thermoelectric applications. Using ab initio approaches, we studied the carrier transport properties of PbSnSe 2 crystal, which is a special case of the alloy with the shortest‐range order. A peak power factor of 134.2 μW cm −1 K −2 was found along the cross‐plane direction in the n ‐type PbSnSe 2 at a doping concentration of 7 × 10 20 cm −3 at 700 K. This high power factor originates from delocalized p electrons between intra‐plane Pb–Se pairs and between cross‐plane Sn–Se pairs that can build up transport channels for conducting electrons, leading to a high electrical conductivity of 5.9 × 10 5 S m −1 . Introducing Pb atoms into Pnma phase SnSe can decrease the phonon group velocities and enhance the phonon–phonon scatterings, leading to a low thermal conductivity of 0.53 W m −1 K −1 at 700 K along the cross‐plane direction. The calculated peak ZT of ~3 along the cross‐plane direction at an n ‐type doping concentration of around 5 × 10 19 cm −3 , which represents a theoretical upper limit for an idealized PbSnSe 2 crystal. This work interprets the origins of three‐dimensional charge and two‐dimensional phonon transport behavior in PbSnSe 2 and demonstrates that such crystals are promising high‐performance thermoelectric semiconductors. Condensed matter physics ; Thermoelectric effect ; Phonon ; Delocalized electron ; Seebeck coefficient ; Doping ; Materials science ; Crystal (programming language) ; Thermoelectric materials ; Phase (matter) ; Electron ; Semiconductor ; Chemistry ; Physics ; Thermodynamics ; Optoelectronics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Chalcogenide Semiconductor Thin Films
Authors: Yuying Jiang | Chuqiang Yin | Jianning Mo | Xiaoyu Wang | Ting Wang | Guotai Li | Qihui Zhou
Source: Frontiers in Cellular and Infection Microbiology (review, 2023-09-15)
Field: Materials Science — Materials Chemistry

Recent progress in carbon dots for anti-pathogen applications in oral cavity In this manuscript, the recent progress of CDs against oral pathogens is summarized for the first time. We highlighted the antimicrobial abilities of CDs in terms of oral planktonic bacteria, intracellular bacteria, oral pathogenic biofilms, and fungi. Next, we introduced their microbial imaging and detection capabilities and proposed the prospects of CDs in early diagnosis of oral infection and pathogen microbiological examination. Lastly, we discussed the perspectives on clinical transformation and the current limitations of CDs in the treatment of oral microbial infections. Antimicrobial ; Oral cavity ; Antibiotics ; Pathogen ; Medicine ; Intensive care medicine ; Biology ; Microbiology ; Immunology ; Dentistry Carbon and Quantum Dots Applications ; Oral microbiology and periodontitis research ; Salivary Gland Disorders and Functions
Authors: Rajapriya Govindaraju | Saravanan Govindaraju | Kyusik Yun | Jongsung Kim
Source: Biosensors (review, 2023-11-30)
Field: Chemistry — Spectroscopy

Fluorescent-Based Neurotransmitter Sensors: Present and Future Perspectives Neurotransmitters (NTs) are endogenous low-molecular-weight chemical compounds that transmit synaptic signals in the central nervous system. These NTs play a crucial role in facilitating signal communication, motor control, and processes related to memory and learning. Abnormalities in the levels of NTs lead to chronic mental health disorders and heart diseases. Therefore, detecting imbalances in the levels of NTs is important for diagnosing early stages of diseases associated with NTs. Sensing technologies detect NTs rapidly, specifically, and selectively, overcoming the limitations of conventional diagnostic methods. In this review, we focus on the fluorescence-based biosensors that use nanomaterials such as metal clusters, carbon dots, and quantum dots. Additionally, we review biomaterial-based, including aptamer- and enzyme-based, and genetically encoded biosensors. Furthermore, we elaborate on the fluorescence mechanisms, including fluorescence resonance energy transfer, photon-induced electron transfer, intramolecular charge transfer, and excited-state intramolecular proton transfer, in the context of their applications for the detection of NTs. We also discuss the significance of NTs in human physiological functions, address the current challenges in designing fluorescence-based biosensors for the detection of NTs, and explore their future development. Context (archaeology) ; Biosensor ; Neuroscience ; Fluorescence ; Nanotechnology ; Förster resonance energy transfer ; Electron transfer ; Chemistry ; Biophysics ; Biology ; Materials science ; Physics ; Photochemistry Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Electrochemical sensors and biosensors
Authors: Chan Yao | Hongliang Ming | Jian Chen | Jianqiu Wang | En‐Hou Han
Source: Coatings (article, 2023-01-26)
Field: Materials Science — Metals and Alloys

Effect of Cold Deformation on the Hydrogen Permeation Behavior of X65 Pipeline Steel In this study, an electrochemical hydrogen permeation experiment was used to determine the diffusion parameters, and a hydrogen microprint test was used to visualize the distribution of hydrogen in X65 pipeline steel with different levels of cold deformation. The hydrogen permeation curves show that both hydrogen permeation current density and effective hydrogen diffusion coefficient decrease with increasing cold deformation. The density of reversible and irreversible hydrogen traps is calculated from the permeation parameters, and it is found that the amount of both traps increases with increasing deformation, especially a significant increase in reversible hydrogen traps, which is in agreement with the results measured by thermal desorption spectroscopy. Hydrogen microprint test results indicate that the degree of hydrogen aggregation on the specimen surface increases with increasing cold deformation, especially at phase and grain boundaries. In addition, the dislocation configuration after cold deformation was further investigated by transmission electron microscopy. Hydrogen ; Permeation ; Materials science ; Deformation (meteorology) ; Diffusion ; Hydrogen embrittlement ; Dislocation ; Composite material ; Analytical Chemistry (journal) ; Chemistry ; Thermodynamics ; Chromatography ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Non-Destructive Testing Techniques