jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: M. Christiansen | Alejandro Peña-Torres | Elvar Ö. Jónsson | Hannes Jónsson
Source: arXiv (Cornell University) (preprint, 2024-04-30)
Field: Materials Science — Materials Chemistry

Single Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various promising candidates based on the adsorption of a single CO molecule as a descriptor. Our calculations of CO adsorption on surfaces where a first row transition metal atom replaces a Cu atom show that multiple CO molecules, not just one, bind to the substitutional atom. For Fe, Co, and Ni atoms, a decrease in binding energy is found, but the reverse trend, namely increasing bond strength, is found for V, Cr, and Mn and the first three CO molecules. Magnetic moment, charge, and position of the substitutional atom are also strongly affected by the CO adsorption in most cases. Magnetic moment is stepwise reduced to zero, and the outward displacement of the substitutional atom increased. Copper ; Adsorption ; Atom (system on chip) ; Molecule ; Chemistry ; Crystallography ; Organic chemistry ; Computer science ; Embedded system Catalytic Processes in Materials Science ; Molecular Junctions and Nanostructures ; Nanomaterials for catalytic reactions
Authors: Shuang Meng | Wenhui Li | Jia Zhou
Source: Journal of Computational Chemistry (article, 2024-12-05)
Field: Materials Science — Materials Chemistry

Single‐Walled <scp>ZnSe</scp> Nanotubes for High‐Performance Photodetectors: A Computational Prediction ABSTRACT Low‐dimensional nanomaterials show great potential for developing semiconducting materials due to their distinct electronic, optical, and mechanical properties. In this study, we constructed various one‐dimensional ZnSe nanotubes and investigated their transport and photoresponse properties by using the density functional theory (DFT) and non‐equilibrium Green's function (NEGF) method. Under bias regulation, one‐dimensional tetragonal ZnSe nanotube curled along the diagonal can reach a current of 111.3 μA at a bias of 4.0 eV. It is worth noting that for all considered photon energies, the photocurrent exhibits a cosine dependence on the polarization angle, which is consistent with the photogalvanic effect. The results show that our constructed ZnSe nanotubes have potential for applications in electronic and optoelectronic devices. Photocurrent ; Photodetector ; Materials science ; Nanomaterials ; Density functional theory ; Tetragonal crystal system ; Optoelectronics ; Photoconductivity ; Polarization (electrochemistry) ; Photon ; Condensed matter physics ; Nanotechnology ; Chemistry ; Optics ; Computational chemistry ; Physics ; Quantum mechanics ; Physical chemistry 2D Materials and Applications ; Quantum Dots Synthesis And Properties ; Advanced Thermoelectric Materials and Devices
Authors: Ingrid Jelemenská | Michal Zalibera | Peter Rapta | Anatoly A. Dobrov | Vladimir B. Arion | Lukáš Bučinský
Source: Theoretical Chemistry Accounts (article, 2024-03-13)
Field: Chemistry — Organic Chemistry

Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study The online version contains supplementary material available at 10.1007/s00214-024-03100-5. Isomerization ; Deprotonation ; Chemistry ; Dihedral angle ; Protonation ; Dimer ; Molecular geometry ; Crystallography ; Stereochemistry ; Geometry ; Computational chemistry ; Molecule ; Catalysis ; Hydrogen bond ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Metal complexes synthesis and properties ; Magnetism in coordination complexes
Authors: Li Ma | Zhijie He | Keyuan Chen | Hanqing Li | Yongzhi Wu | Jueyi Ye | Hongying Hou | Ju Rong | Xiaohua Yu
Source: Nanomaterials (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Deciphering Surface-Localized Structure of Nanodiamonds Nanomaterials, heralded as the "new materials of the 21st century" for their remarkable physical and chemical properties and broad application potential, have attracted substantial attention in recent years. Among these materials, which challenge traditional physical boundaries, nanodiamonds (NDs) are widely applied across diverse industries due to their exceptional surface multifunctionality and chemical stability. Nevertheless, atomic-level manipulation of NDs presents considerable challenges, which require detailed structural analysis to thoroughly elucidate their properties. This study utilizes density functional theory (DFT), lattice dynamics, and molecular dynamics (MD) simulations to analyze the structural and property characteristics of NDs. Fine structural analysis reveals that, despite variations in particle size, surface layer thickness remains relatively constant at approximately 3 Å. DFT methods enable computation of the surface layer to capture subtle electronic characteristics, while the internal core is analyzed via MD. Further investigation into amorphous structure control indicates that ND surface amorphous structures with a packing coefficient above 0.38 are thermodynamically stable. This study offers a novel approach to nanomaterial control in practical applications by elucidating the core-shell interactions and surface structures of NDs. Nanomaterials ; Amorphous solid ; Nanotechnology ; Materials science ; Molecular dynamics ; Density functional theory ; Chemical physics ; Amorphous silica ; Surface layer ; Layer (electronics) ; Computational chemistry ; Chemistry ; Chemical engineering ; Crystallography Diamond and Carbon-based Materials Research ; Force Microscopy Techniques and Applications ; Advanced materials and composites
Authors: Nastaran Ghaffari | Nazeem Jahed | Zareenah Abader | Priscilla Baker | Keagan Pokpas
Source: C – Journal of Carbon Research (article, 2024-11-12)
Field: Chemistry — Electrochemistry

Preferential Stripping Analysis of Post-Transition Metals (In and Ga) at Bi/Hg Films Electroplated on Graphene-Functionalized Graphite Rods In this study, we introduce a novel electrochemical sensor combining reduced graphene oxide (rGO) sheets with a bismuth–mercury (Bi/Hg) film, electroplated onto pencil graphite electrodes (PGEs) for the high-sensitivity detection of trace amounts of gallium (Ga3+) and indium (In3+) in water samples using square wave anodic stripping voltammetry (SWASV). The electrochemical modification of PGEs with rGO and bimetallic Bi/Hg films (ERGO-Bi/HgF-PGE) exhibited synergistic effects, enhancing the oxidation signals of Ga and In. Graphene oxide (GO) was accumulated onto PGEs and reduced through cyclic reduction. Key parameters influencing the electroanalytical performance, such as deposition potential, deposition time, and pH, were systematically optimized. The improved adsorption of Ga3+ and In3+ ions at the Bi/Hg films on the graphene-functionalized electrodes during the preconcentration step significantly enhanced sensitivity, achieving detection limits of 2.53 nmol L−1 for Ga3+ and 7.27 nmol L−1 for In3+. The preferential accumulation of each post-transition metal, used in transparent displays, to form fused alloys at Bi and Hg films, respectively, is highlighted. The sensor demonstrated effective quantification of Ga3+ and In3+ in tap water, with detection capabilities well below the USEPA guidelines. This study pioneers the use of bimetallic films to selectively and simultaneously detect the post-transition metals In3+ and Ga3+, highlighting the role of graphene functionalization in augmenting metal film accumulation on cost-effective graphite rods. Additionally, the combined synergistic effects of Bi/Hg and graphene functionalization have been explored for the first time, offering promising implications for environmental analysis and water quality monitoring. Electroplating ; Graphite ; Graphene ; Rod ; Materials science ; Stripping (fiber) ; Metallurgy ; Nanotechnology ; Transition metal ; Composite material ; Chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Gas Sensing Nanomaterials and Sensors ; Surface and Thin Film Phenomena
Authors: Bo Lei | Enze Chen | Hyuna Kwon | Tim Hsu | Babak Sadigh | Vincenzo Lordi | Timofey Frolov | Fei Zhou
Source: arXiv (Cornell University) (preprint, 2024-08-28)
Field: Materials Science — Materials Chemistry

Grand canonical generative diffusion model for crystalline phases and grain boundaries The diffusion model has emerged as a powerful tool for generating atomic structures for materials science. This work calls attention to the deficiency of current particle-based diffusion models, which represent atoms as a point cloud, in generating even the simplest ordered crystalline structures. The problem is attributed to particles being trapped in local minima during the score-driven simulated annealing of the diffusion process, similar to the physical process of force-driven simulated annealing. We develop a solution, the grand canonical diffusion model, which adopts an alternative voxel-based representation with continuous rather than fixed number of particles. The method is applied towards generation of several common crystalline phases as well as the technologically important and challenging problem of grain boundary structures. Generative grammar ; Grain boundary ; Diffusion ; Grand canonical ensemble ; Materials science ; Mathematics ; Thermodynamics ; Physics ; Computer science ; Artificial intelligence ; Metallurgy ; Microstructure ; Statistics Solidification and crystal growth phenomena ; Microstructure and mechanical properties ; Metallurgy and Material Forming
Authors: Aishwarya Dixit | Nishant Kumar | Ashutosh Upadhyay‬ | Vivek K. Bajpai | Youngjin Cho | Yujeong Yang | Yun Suk Huh | Shruti Shukla
Source: Plant Science Today (article, 2024-12-18)
Field: Chemistry — Analytical Chemistry

Application of sensing methods in agricultural sector for the detection of pesticide residues: An overview Pesticides negatively affect the environment and human health, primarily through bioaccumulation in the food system. The detection of pesticides in the agriculture system is needed to reduce their negative impacts. Furthermore, there are several conventional methods such as chromatography, etc. available to detect and quantify the different types of pesticides, but these methods have limitations including higher cost, requirement of complex methodology, expertise and specialized gear and are inappropriate for real-time field screening. To overcome the challenges posed by conventional methods, nanotechnological approaches are gaining huge popularity in agriculture sector as nano-sensing strategies played an important role for remediation, detection and pollution control in the environment. Nano-sensors have potential advantages such as low cost, selectivity, sensitivity, robustness and real-time monitoring of the pesticides present in the food system and helps in improving the crop productivity management. Therefore, the present study was conducted to explore the importance and role of nanotechnology approaches in the agriculture sector for real time detection of pesticides. This review also describes the different types of biosensors such as optical, enzymatic, colorimetric, electro-chemical, potentiometric and immune sensors while highlighting their mechanism and nanoparticle interactions in the agriculture sector for pesticide detection. The recent study on the development of low-cost nanoparticle based nano sensors for pesticide detection is focused on gathering detailed information using databases such as Google Scholar, ResearchGate, Scopus, PubMed and Web of Science, etc. Agriculture ; Pesticide ; Pesticide residue ; Environmental science ; Biology ; Agronomy ; Ecology Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis
Authors: Adriana Saldaña‐Robles | César Damián | Michael R. von Spakovsky | W. T. Reynolds
Source: arXiv (Cornell University) (preprint, 2024-10-07)
Field: Chemistry — Electrochemistry

Steepest-Entropy-Ascent Framework for Predicting Arsenic Adsorption on Graphene Oxide Surfaces -- A Case Study Water contamination by arsenic(V) constitutes a major public-health concern, underscoring the need for models that capture both equilibrium and transient adsorption behaviour. A framework that can do so is the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework, which is used here to describe the uptake of As(V) on graphene oxide (GO) across pollutant concentrations of 25-350 mg/L. A non-equilibrium equation of motion derived from the steepest-entropy-ascent principle for a five-component system (water, arsenic, two GO functional groups, and protons is solved with an energy eigenstructure generated by a Replica-Exchange Wang-Landau algorithm and then extrapolated to relevant contaminant concentrations via an artificial neural network. Without recourse to empirical rate laws, the model predicts the time-dependent adsorption capacity, the stable-equilibrium arsenic concentration, and the pH dependence of removal efficiency. Equilibrium capacities are reproduced within 5 % of experimental isotherms, and the characteristic adsorption time aligns with the reported kinetics. These results indicate that SEAQT framework provides a thermodynamically consistent, fully predictive tool for designing and optimising adsorbent-based water-treatment technologies. Adsorption ; Graphene ; Oxide ; Arsenic ; Transient (computer programming) ; Pollutant ; Degradation (telecommunications) ; Contaminated water Electrochemical Analysis and Applications
Authors: A.S. Belousov | Ирина Александровна Петрова | Леонид Ленэрович Фрейман
Source: Industrial processes and technologies (article, 2024-09-27)
Field: Materials Science — Materials Chemistry

Задачи развития малотоннажной и среднетоннажной химии Были изучены мировые тенденции в публикациях по малой и средней химии (МСТХ). Установлено, что МСТХ развивается более быстрыми темпами, чем химическая промышленность в целом, что приводит к структурным изменениям в этой отрасли. Это определяет актуальность изучения проблем МСТХ. Анализ выступлений на международной конференции «Малотоннажная и среднетоннажная химия 2024» осветил ключевые актуальные проблемы отечественной химической промышленности, продемонстрировал приоритетные направления развития производственных цепочек химической продукции, необходимые для импортозамещения и развития отрасли. Были представлены инновационные разработки российских инжиниринговых центров. Обсуждались вопросы создания пилотного оборудования и масштабирования химических технологий. Кроме того, были обсуждены вопросы развития промышленной кооперации, возможности привлечения финансовых инструментов и техническая доступность реализации проектов МСТХ. Environmental science Machine Learning in Materials Science
Authors: Ao Ma | Huiyu Li
Source: arXiv (Cornell University) (preprint, 2024-08-30)
Field: Materials Science — Materials Chemistry

Reaction Coordinates are Optimal Channels of Energy Flow Reaction coordinates (RCs) are the few essential coordinates of a protein that control its functional processes, such as allostery, enzymatic reaction, and conformational change. They are critical for understanding protein function and provide optimal enhanced sampling of protein conformational changes and states. Since the pioneering works in the late 1990s, identifying the correct and objectively provable RCs has been a central topic in molecular biophysics and chemical physics. This review summarizes the major advances in identifying RCs over the past 25 years, focusing on methods aimed at finding RCs that meet the rigorous committor criterion, widely accepted as the true RCs. Importantly, the newly developed physics-based energy flow theory and generalized work functional method provide a general and rigorous approach for identifying true RCs, revealing their physical nature as the optimal channels of energy flow in biomolecules. Flow (mathematics) ; Computer science ; Energy (signal processing) ; Energy flow ; Mathematical optimization ; Mechanics ; Physics ; Mathematics ; Statistics Machine Learning in Materials Science ; Global Energy and Sustainability Research
Authors: 東北大学流体科学研究所
Source: Institutional Repositories DataBase (IRDB) (article, 2024-10-10)
Field: Materials Science — Materials Chemistry

研究活動報告書 2023年度 A.20 A.21 A.22 B.1 () B.2 B.3 B.4 () B.5 B.6 B.7 C.1 Boron and Carbon Nanomaterials Research ; Superconductivity in MgB2 and Alloys ; Boron Compounds in Chemistry
Authors: Elif Esra Altuner
Source: Research Square (preprint, 2024-04-29)
Field: Materials Science — Materials Chemistry

Synthesis, characterization and photocatalytic activation of zinc nanoparticles via biogenic methods Photocatalysis ; Photodegradation ; Absorbance ; Fourier transform infrared spectroscopy ; Nanoparticle ; Transmission electron microscopy ; Methylene blue ; Particle size ; Materials science ; Nuclear chemistry ; Zinc ; Catalysis ; Chemical engineering ; Photochemistry ; Chemistry ; Nanotechnology ; Organic chemistry ; Chromatography ; Metallurgy Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis
Authors: Christian R. Zwick | Jeremy Henle | Shashank Shekhar | Cassie Yang | Yong Zhou | Amanda L. Wall | Rodger F. Henry | Matthew S. Sigman | Maike Eckhoff | Jessica N. Hoskins | Rafal Swiatowiec | Anna V. Bay
Source: ChemRxiv (preprint, 2024-12-19)
Field: Chemistry — Organic Chemistry

Development of a Simple Thioetherification of Heteroarene Electrophiles with Broad Scope via a Proton Transfer Dual Ioni-zation Mechanism Sulfur derived functional groups represent prevalent motifs in highly sought after small molecules such as active phar-maceutical ingredients (APIs). Thioethers are one such example, being commonly encountered in APIs, prodrugs, and as valuable synthetic ‘linchpins’ to access an array of sulfur derived functional groups. While nucleophilic aromatic substi-tution (SNAr) has traditionally been used to synthesize aryl thioethers, modern approaches leverage transition metals to catalyze thermal or photochemical cross-coupling. While studying photochemical thioetherification reactions, we uncov-ered a remarkably mild condition that does not require light, transition metals or exogenous base. An array of thiols and halogenated heterocycles were coupled to produce >70 diverse products. Reaction progress kinetic analysis (RPKA) and computational studies support a unique mechanism, termed proton transfer dual ionization (PTDI) SNAr. Finally, a predic-tive statistical model was constructed aided by high throughput experimentation (HTE) to understand when the PTDI processes are successful, resulting in the completion of ten target-oriented syntheses. This transformation complements modern approaches to thioether synthesis and motivates additional research evaluating PTDI as a general activation mode between reaction partners. Nucleophilic aromatic substitution ; Chemistry ; Combinatorial chemistry ; Electrophile ; Thioether ; Nucleophile ; Aryl ; Computational chemistry ; Nucleophilic substitution ; Organic chemistry ; Catalysis Sulfur-Based Synthesis Techniques ; Radical Photochemical Reactions ; Organic and Inorganic Chemical Reactions
Source: International Journal of Veterinary Science (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Novel Nano-biosensors for the Detection of Organophosphate Residues in Food Commodities Organophosphates pose significant health issues when present in food, challenging advanced discovery styles for timely intervention.Conventional approaches are time-consuming.In response, this study explores the eventuality of nanobiosensors as slice-edge volition for enhanced food safety.The nano-biosensors influence nanomaterial-grounded platforms characterized by unique parcels, including increased perceptivity, rapid-fire discovery capabilities, and the eventuality of miniaturization.The nano-biosensor enables on-point monitoring.Crucial technological advancements include face-enhanced Raman spectroscopy (SERS), and graphene-ground nano-biosensors.These technologies contribute to bettered discovery capabilities, addressing challenges related to selectivity.Likewise, enzyme-modified nanomaterials are explored for organophosphate discovery.The exploration emphasizes the significance of rigorous performance evaluation and confirmation, including perceptivity, and real-world testing.The study outlines challenges, including the disquisition of emerging technologies, addressing selectivity issues, and integrating nano-biosensors into routine food testing practices.The use of these nano biosensors for food safety and public health is profound, offering enhanced monitoring capabilities, and timely interventions. Organophosphate ; Biosensor ; Food safety ; Pesticide residue ; Food contaminant ; Chemistry ; Food science ; Toxicology ; Biotechnology ; Biology ; Pesticide ; Biochemistry Analytical chemistry methods development ; Electrochemical sensors and biosensors ; Dye analysis and toxicity
Authors: Oleksandr Pshyk | Siarhei Zhuk | Jyotish Patidar | Anna Wieczorek | Amit Sharma | Johann Michler | Claudia Cancellieri | Vladan Stevanović | Sebastian Siol
Source: arXiv (Cornell University) (preprint, 2024-12-01)
Field: Materials Science — Materials Chemistry

Computationally-guided discovery and synthesis of the amorphous nitride Y2WN4 Amorphous materials offer unique functional characteristics, which are often not observed in their crystalline counterparts. This makes them invaluable for many technological applications, such as diffusion barriers in semiconductor devices. However, the computationally guided search for new functional amorphous materials with attractive properties represents a major challenge. In this work, we combine theory and experiment to discover and synthesize the amorphous ternary nitride Y2WN4. We show how computational random structure sampling offers a route to robustly identify chemistries which are hard to crystallize. Experiments prove that the predicted nitride is easily synthesized in amorphous phase with no detectable precipitates. The material exhibits remarkable stability against crystallization at high temperature and as well as excellent oxidation resistance and stability against Cu diffusion. Moreover, Y2WN4 exhibits a sharp onset of optical absorption and an indirect band gap of 2.24 eV. These properties make this material promising for the integration in electronic devices as a high-performance diffusion barrier with adjustable band edges. Amorphous solid ; Nitride ; Computer science ; Materials science ; Nanotechnology ; Chemistry ; Crystallography Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Inorganic Chemistry and Materials