jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Steven Rick | Gianni Giacomelli | Haoran Wen | Robert Laubacher | Nancy Taubenslag | Jennifer L. Heyman | Max Sina Knicker | Younes Jeddi | Hendrik Maier | Stephen Dwyer | Pranav Ragupathy | Thomas W. Malone
Source: arXiv (Cornell University) (preprint, 2023-11-03)
Field: Materials Science — Materials Chemistry

Supermind Ideator: Exploring generative AI to support creative problem-solving Previous efforts to support creative problem-solving have included (a) techniques (such as brainstorming and design thinking) to stimulate creative ideas, and (b) software tools to record and share these ideas. Now, generative AI technologies can suggest new ideas that might never have occurred to the users, and users can then select from these ideas or use them to stimulate even more ideas. Here, we describe such a system, Supermind Ideator. The system uses a large language model (GPT 3.5) and adds prompting, fine tuning, and a user interface specifically designed to help people use creative problem-solving techniques. Some of these techniques can be applied to any problem; others are specifically intended to help generate innovative ideas about how to design groups of people and/or computers ("superminds"). We also describe our early experiences with using this system and suggest ways it could be extended to support additional techniques for other specific problem-solving domains. Brainstorming ; Creative problem-solving ; Generative grammar ; Computer science ; Ideation ; Interface (matter) ; Human–computer interaction ; Creative thinking ; User interface ; Software ; Creativity ; Software engineering ; Artificial intelligence ; Cognitive science ; Programming language ; Psychology Machine Learning in Materials Science ; Software Engineering Research ; Topic Modeling
Authors: Barbara Wirthl | Christina Janko | Stefan Lyer | Bernhard A. Schrefler | Christoph Alexiou | Wolfgang A. Wall
Source: Biomedical Microdevices (article, 2023-11-26)
Field: Materials Science — Biomaterials

An in silico model of the capturing of magnetic nanoparticles in tumour spheroids in the presence of flow One of the main challenges in improving the efficacy of conventional chemotherapeutic drugs is that they do not reach the cancer cells at sufficiently high doses while at the same time affecting healthy tissue and causing significant side effects and suffering in cancer patients. To overcome this deficiency, magnetic nanoparticles as transporter systems have emerged as a promising approach to achieve more specific tumour targeting. Drug-loaded magnetic nanoparticles can be directed to the target tissue by applying an external magnetic field. However, the magnetic forces exerted on the nanoparticles fall off rapidly with distance, making the tumour targeting challenging, even more so in the presence of flowing blood or interstitial fluid. We therefore present a computational model of the capturing of magnetic nanoparticles in a test setup: our model includes the flow around the tumour, the magnetic forces that guide the nanoparticles, and the transport within the tumour. We show how a model for the transport of magnetic nanoparticles in an external magnetic field can be integrated with a multiphase tumour model based on the theory of porous media. Our approach based on the underlying physical mechanisms can provide crucial insights into mechanisms that cannot be studied conclusively in experimental research alone. Such a computational model enables an efficient and systematic exploration of the nanoparticle design space, first in a controlled test setup and then in more complex in vivo scenarios. As an effective tool for minimising costly trial-and-error design methods, it expedites translation into clinical practice to improve therapeutic outcomes and limit adverse effects for cancer patients. Magnetic nanoparticles ; In silico ; Nanotechnology ; Computer science ; Nanoparticle ; Materials science ; Magnetic field ; In vivo ; Biomedical engineering ; Chemistry ; Physics ; Medicine ; Biology Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Microfluidic and Bio-sensing Technologies
Authors: Kelechi O. Uleanya | Samantha K. Furfari | Leonie C. Jones | Kgato P. Selwe | Amelia B. Milner | Caroline E. H. Dessent
Source: Journal of Chemical Education (article, 2023-06-14)
Field: Chemistry — Physical and Theoretical Chemistry

A Resource to Support Decolonization of the Undergraduate Chemistry Curriculum In our taught chemistry curricula, the majority of individuals who are used to illustrate historical aspects of chemistry topics are white, western chemists. Decolonizing the undergraduate chemistry curricula is increasingly recognized as an important step toward developing a more inclusive higher-education environment for students from minoritized ethnic backgrounds. Here, we provide the first openly accessible resource that provides examples of both individual scientists and groups that can be used to illustrate chemistry teaching, and hence provide role model examples of scientists from different cultures. More generally, the resource provides a significant body of examples for chemistry educators to use as they begin working toward decolonizing their curricula. Curriculum ; Resource (disambiguation) ; Chemistry ; Chemistry education ; Ethnic group ; Mathematics education ; Engineering ethics ; Pedagogy ; Sociology ; Computer science ; Engineering ; Psychology ; Anthropology Various Chemistry Research Topics ; Innovative Teaching Methods
Authors: Qi Wang | Xuefeng Yan | Ping Liu | Yiyan Xu | Qingbao Guan | Zhengwei You
Source: Polymers (article, 2023-08-13)
Field: Materials Science — Polymers and Plastics

Near-Infrared Light Triggered the Shape Memory Behavior of Polydopamine-Nanoparticle-Filled Epoxy Acrylate Through the effective combination of photothermal conversion agent polydopamine (PDA) nanoparticles and epoxy acrylate polymer (EA), a new kind of near-infrared (NIR) light-triggered shape memory polymer (PDA/EA) is developed. Due to the outstanding photothermal effect of PDA, even with a very low concentration of PDA (0.1 wt.%), when exposed to an 808 nm NIR light with a power of 1 W/cm<sup>2</sup>, the temporary shapes can be fully light-responsive, recovered in 60 s. Based on dynamic thermomechanical analysis and thermal gravimetric analysis, it can be seen that the introduction of PDA is beneficial for improving dynamic mechanical properties and thermal resistance compared to EA. As an environmentally friendly and highly efficient photoactive SMP, PDA/EA has a great application prospect. Materials science ; Photothermal therapy ; Epoxy ; Acrylate ; Nanoparticle ; Polymer ; Composite material ; Photothermal effect ; Infrared ; Chemical engineering ; Nanotechnology ; Optics ; Copolymer Polymer composites and self-healing ; Photochromic and Fluorescence Chemistry
Authors: Xi Chen | Lars Bumke | Eckhard Quandt | Manfred Kohl
Source: Actuators (article, 2023-11-11)
Field: Materials Science — Materials Chemistry

Bistable Actuation Based on Antagonistic Buckling SMA Beams Novel miniature-scale bistable actuators are developed, which consist of two antagonistically coupled buckling shape memory alloy (SMA) beams. Two SMA films are designed as buckling SMA beams, whose memory shapes are adjusted to have opposing buckling states. Coupling the SMA beams in their center leads to a compact bistable actuator, which exhibits a bi-directional snap-through motion by selectively heating the SMA beams. Fabrication involves magnetron sputtering of SMA films, subsequent micromachining by lithography, and systems integration. The stationary force–displacement characteristics of monostable actuators consisting of single buckling SMA beams and bistable actuators are characterized with respect to their geometrical parameters. The dynamic performance of bistable actuation is investigated by selectively heating the SMA beams via direct mechanical contact to a low-temperature heat source in the range of 130–190 °C. The bistable actuation is characterized by a large stroke up to 3.65 mm corresponding to more than 30% of the SMA beam length. Operation frequencies are in the order of 1 Hz depending on geometrical parameters and heat source temperature. The bistable actuation at low-temperature differences provides a route for waste heat recovery. Bistability ; SMA* ; Shape-memory alloy ; Actuator ; Buckling ; Materials science ; Beam (structure) ; Fabrication ; Structural engineering ; Optoelectronics ; Composite material ; Engineering ; Electrical engineering ; Computer science Shape Memory Alloy Transformations ; Polymer composites and self-healing ; Advanced Materials and Mechanics
Authors: Ana R. Quelhas | A. C. Trindade
Source: Crystals (article, 2023-06-25)
Field: Materials Science — Biomaterials

Mimicking Natural-Colored Photonic Structures with Cellulose-Based Materials Structural coloration has become a fascinating field of research, inspiring scientists and engineers to explore the vibrant colors observed in nature and develop bio-inspired photonic structures for various applications. Cellulose-based materials derived from plant fibers offer a promising platform for mimicking natural photonic structures. Their abundance, renewability, and versatility in form and structure make them ideal for engineering specific optical properties. Self-assembly techniques enable the creation of ordered, periodic structures at the nanoscale by manipulating the interactions between cellulose fibers through chemical modification or physical manipulation. Alternatively, additive manufacturing techniques like 3D printing and nanoimprint lithography can directly fabricate desired structures. By em-ulating natural photonic structures, cellulose-based materials hold immense potential for applications such as colorimetric sensors, optoelectronic devices, camouflage, and decorative materials. However, further research is needed to fully com-prehend and control their optical properties, as well as develop cost-effective and scalable manufacturing processes. This article presents a comprehensive review of the fundaments behind natural structural colors exhibited by living organisms and their bio-inspired artificial counterparts. Emphasis is placed on understanding the underlying mechanisms, strategies for tunability, and potential applications of these photonic nanostructures, with special focus on the utilization of cellulose nanocrystals (CNCs) for fabricating photonic materials with visible structural color. The challenges and future prospects of these materials are also discussed, highlighting the potential for advancements to unlock the full potential of cellulose-based materials with structural color. Structural coloration ; Photonics ; Nanotechnology ; Nanoimprint lithography ; Materials science ; Iridescence ; Camouflage ; Cellulose ; Photonic crystal ; Natural materials ; Photonic metamaterial ; Biomimetics ; Lithography ; Computer science ; Engineering ; Optoelectronics ; Polymer science ; Fabrication ; Optics ; Artificial intelligence ; Physics Advanced Cellulose Research Studies ; Polydiacetylene-based materials and applications ; Silk-based biomaterials and applications
Authors: Alejandro Núñez‐López | Ramón Torres‐Cavanillas | Marc Morant‐Giner | Natalia V. Vassilyeva | Richard Mattana | Sergio Tatay | Philippe Ohresser | Edwige Otero | Emiliano Fonda | Michael Paulus | Víctor Rubio‐Giménez | Alicia Forment‐Aliaga | Eugenio Coronado
Source: Small (article, 2023-08-18)
Field: Materials Science — Materials Chemistry

Hybrid Heterostructures of a Spin Crossover Coordination Polymer on MoS<sub>2</sub>: Elucidating the Role of the 2D Substrate Controlling the deposition of spin-crossover (SCO) materials constitutes a crucial step for the integration of these bistable molecular systems in electronic devices. Moreover, the influence of functional surfaces, such as 2D materials, can be determinant on the properties of the deposited SCO film. In this work, ultrathin films of the SCO Hofmann-type coordination polymer [Fe(py)<sub>2</sub> {Pt(CN)<sub>4</sub> }] (py = pyridine) onto monolayers of 1T and 2H MoS<sub>2</sub> polytypes are grown. The resulting hybrid heterostructures are characterized by GIXRD, XAS, XPS, and EXAFS to get information on the structure and the specific interactions generated at the interface, as well as on the spin transition. The use of a layer-by-layer results in SCO/2D heterostructures, with crystalline and well-oriented [Fe(py)<sub>2</sub> {Pt(CN)<sub>4</sub> }]. Unlike with conventional Au or SiO<sub>2</sub> substrates, no intermediate self-assembled monolayer is required, thanks to the surface S atoms. Furthermore, it is observed that the higher presence of Fe<sup>3+</sup> in the 2H heterostructures hinders an effective spin transition for [Fe(py)<sub>2</sub> {Pt(CN)<sub>4</sub> }] films thinner than 8 nm. Remarkably, when using 1T MoS<sub>2</sub> , this transition is preserved in films as thin as 4 nm, due to the reducing character of this metallic substrate. These results highlight the active role that 2D materials play as substrates in hybrid molecular/2D heterostructures. Spin crossover ; Materials science ; Substrate (aquarium) ; Heterojunction ; Crossover ; Polymer ; Coordination polymer ; Spin (aerodynamics) ; Nanotechnology ; Optoelectronics ; Crystallography ; Chemistry ; Physics ; Computer science ; Composite material ; Biology 2D Materials and Applications ; Magnetism in coordination complexes ; Perovskite Materials and Applications
Authors: Polina V. Polyakova | Julia A. Baimova
Source: International Journal of Molecular Sciences (article, 2023-04-03)
Field: Materials Science — Materials Chemistry

Mechanical Properties of Graphene Networks under Compression: A Molecular Dynamics Simulation Molecular dynamics simulation is used to study and compare the mechanical properties obtained from compression and tension numerical tests of multilayered graphene with an increased interlayer distance. The multilayer graphene with an interlayer distance two-times larger than in graphite is studied first under biaxial compression and then under uniaxial tension along three different axes. The mechanical properties, e.g., the tensile strength and ductility as well as the deformation characteristics due to graphene layer stacking, are studied. The results show that the mechanical properties along different directions are significantly distinguished. Two competitive mechanisms are found both for the compression and tension of multilayer graphene-the crumpling of graphene layers increases the stresses, while the sliding of graphene layers through the surface-to-surface connection lowers it. Multilayer graphene after biaxial compression can sustain high tensile stresses combined with high plasticity. The main outcome of the study of such complex architecture is an important step towards the design of advanced carbon nanomaterials with improved mechanical properties. Graphene ; Materials science ; Ultimate tensile strength ; Composite material ; Graphite ; Compression (physics) ; Molecular dynamics ; Tension (geology) ; Ductility (Earth science) ; Stacking ; Deformation (meteorology) ; Nanotechnology ; Creep Carbon Nanotubes in Composites ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Matthew B. O’Rourke | Andrzej S. Januszewski | David Sullivan | Imre Lengyel | Alan J. Stewart | Swati Arya | Ronald C.W. | Sanjeev Galande | Anandwardhan A. Hardikar | Mugdha V. Joglekar | Anthony Keech | Alicia J. Jenkins | Mark P. Molloy
Source: PROTEOMICS - CLINICAL APPLICATIONS (article, 2023-03-09)
Field: Chemistry — Spectroscopy

Optimised plasma sample preparation and LC‐MS analysis to support large‐scale proteomic analysis of clinical trial specimens: Application to the Fenofibrate Intervention and Event Lowering in Diabetes (FIELD) trial A robust plasma handling and LC-MS proteomics workflow for abundant plasma proteins has been developed for large-scale biomarker studies that balance proteomic depth with time and resource costs. Fenofibrate ; Blood proteins ; Chemistry ; Chromatography ; Biomarker ; Biomarker discovery ; Proteomics ; Medicine ; Internal medicine ; Biochemistry Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Mass Spectrometry Techniques and Applications
Authors: Morgan A. Bailey | Yun Tang | Hye-Jin Park | Michael C. Fitzgerald
Source: Journal of the American Society for Mass Spectrometry (article, 2023-02-20)
Field: Chemistry — Spectroscopy

Comparative Analysis of Protein Folding Stability-Based Profiling Methods for Characterization of Biological Phenotypes Recently, a new suite of mass spectrometry-based proteomic methods has been developed that enables evaluation of protein folding stability on the proteomic scale. These methods utilize chemical and thermal denaturation approaches (SPROX and TPP, respectively) as well as proteolysis strategies (DARTS, LiP, and PP) to assess protein folding stability. The analytical capabilities of these technique have been well-established for protein target discovery applications. However, less is known about the relative advantages and disadvantages of using these different strategies to characterize biological phenotypes. Reported here is a comparative study of SPROX, TPP, LiP, and conventional protein expression level measurements using both a mouse model of aging and a mammalian cell culture model of breast cancer. Analyses on proteins in brain tissue cell lysates derived from 1- and 18-month-old mice (<i>n</i> = 4-5 at each time point) and on proteins in cell lysates derived from the MCF-7 and MCF-10A cell lines revealed a majority of the differentially stabilized protein hits in each phenotype analysis had unchanged expression levels. In both phenotype analyses, TPP generated the largest number and fraction of differentially stabilized protein hits. Only a quarter of all the protein hits identified in each phenotype analysis had a differential stability that was detected using multiple techniques. This work also reports the first peptide-level analysis of TPP data, which was required for the correct interpretation of the phenotype analyses performed here. Studies on selected protein stability hits also uncovered phenotype-related functional changes. Chemistry ; Protein folding ; Computational biology ; Characterization (materials science) ; Protein stability ; Profiling (computer programming) ; Chromatography ; Nanotechnology ; Biochemistry Advanced Proteomics Techniques and Applications ; Protein Structure and Dynamics ; Machine Learning in Bioinformatics
Authors: Christopher Witzany | Jens Rolff | Roland R. Regoes | Claudia Igler
Source: Microbiology (article, 2023-07-31)
Field: Chemistry — Physical and Theoretical Chemistry

The pharmacokinetic–pharmacodynamic modelling framework as a tool to predict drug resistance evolution Pharmacokinetic-pharmacodynamic (PKPD) models, which describe how drug concentrations change over time and how that affects pathogen growth, have proven highly valuable in designing optimal drug treatments aimed at bacterial eradication. However, the fast rise of antimicrobial resistance calls for increased focus on an additional treatment optimization criterion: avoidance of resistance evolution. We demonstrate here how coupling PKPD and population genetics models can be used to determine treatment regimens that minimize the potential for antimicrobial resistance evolution. Importantly, the resulting modelling framework enables the assessment of resistance evolution in response to dynamic selection pressures, including changes in antimicrobial concentration and the emergence of adaptive phenotypes. Using antibiotics and antimicrobial peptides as an example, we discuss the empirical evidence and intuition behind individual model parameters. We further suggest several extensions of this framework that allow a more comprehensive and realistic prediction of bacterial escape from antimicrobials through various phenotypic and genetic mechanisms. Pharmacodynamics ; Pharmacokinetics ; Drug ; Drug resistance ; Pharmacology ; Computational biology ; Medicine ; Computer science ; Biology ; Microbiology thermodynamics and calorimetric analyses ; Evolution and Genetic Dynamics ; Drug Transport and Resistance Mechanisms
Authors: Pushpendra Yadav | Bramhachari Khamari | Bahadur Singh | K. V. Adarsh | Amit Agarwal
Source: Journal of Physics Condensed Matter (article, 2023-03-14)
Field: Materials Science — Materials Chemistry

Fluence dependent dynamics of excitons in monolayer MoSi<sub>2</sub>Z<sub>4</sub> (Z = pnictogen) Reduced dielectric screening in two-dimensional materials enables bound excitons, which modifies their optical absorption and optoelectronic response. Here, we demonstrate the existence of excitons in the bandgap of the monolayer family of the newly discovered syntheticMoSi2Z4(Z=N, P, and As) series of materials. All three monolayers support several bright and strongly bound excitons with binding energies varying from 1 eV to 1.35 eV for the lowest energy exciton resonances. We show that on increasing the pump fluence or photo-excited carrier density, the lowest energy exciton first undergoes a redshift followed by a blueshift, due to the renormalized exciton binding energies. The exciton binding energy varies as a Lennard-Jones-like potential as a function of the inter-exciton spacing. This establishes an atom-like attractive and repulsive interaction between excitons depending on the inter-exciton separation. Our study shows that theMoSi2Z4series of monolayers offer an exciting test-bed for exploring the physics of strongly bound excitons and their non-equilibrium dynamics. Exciton ; Monolayer ; Binding energy ; Biexciton ; Excited state ; Condensed matter physics ; Blueshift ; Physics ; Materials science ; Atomic physics ; Molecular physics ; Photoluminescence ; Nanotechnology ; Optoelectronics 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Shanshan He | Ting Jiang | Wei‐Wei Fu | Hong Chen | Shuang Li | Pan Zhou | Jing-Run Shen | Yang Liu | Man Chen
Source: Polyhedron (article, 2023-06-16)
Field: Chemistry — Inorganic Chemistry

Six novel Zn(II)/Cd(II) coordination polymers based on a rigid tridentate imidazolyl terpyridine ligand fine-tuned by different carboxylates: Syntheses, structural diversities and luminescence properties Supramolecular chemistry ; Chemistry ; Crystallography ; Topology (electrical circuits) ; Ligand (biochemistry) ; Luminescence ; Powder diffraction ; Dihedral angle ; Hydrogen bond ; Single crystal ; Thermogravimetric analysis ; Crystal structure ; Molecule ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Chemical Synthesis and Characterization