jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Remya Valsalakumari | Abhilash Pandya | Lina Prasmickaite | Audun Kvalvaag | Anne Grethe Myrann | Andreas Åslund | Marianne Kjos | Cristina Fontecha-Cuenca | Hajira Haroon | Ana Rita Salgado Ribeiro | Jutta Horejs‐Hoeck | S. Moein Moghimi | Ýrr Mørch | Tore Skotland | Kirsten Sandvig | Gunhild M. Mælandsmo | Tore‐Geir Iversen
Source: International Journal of Nanomedicine (article, 2024-03-01)
Field: Materials Science — Biomaterials

Preclinical Efficacy of Cabazitaxel Loaded Poly(2-alkyl cyanoacrylate) Nanoparticle Variants We report for the first time, comparative efficacy of PEBCA and PEHCA NP variants in triple negative breast cancer models and show that CBZ-loaded PEBCA NPs exhibit a combined effect on tumor cells and on the tumor associated myeloid compartment, which may boost the anti-tumor response. Flow cytometry ; Cytotoxicity ; Tumor microenvironment ; Biodistribution ; Cancer research ; Immune system ; Pharmacology ; Breast cancer ; Cancer ; Chemistry ; Cancer cell ; Cyanoacrylate ; Docetaxel ; Taxane ; In vitro ; Medicine ; Immunology ; Internal medicine ; Biochemistry Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Immune cells in cancer
Authors: Ranisha S. Sitlapersad | Anthony R. Thornton | Wouter K. den Otter
Source: The Journal of Chemical Physics (article, 2024-01-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Charging and discharging a supercapacitor in molecular simulations As the world moves more toward unpredictable renewable energy sources, better energy storage devices are required. Supercapacitors are a promising technology to meet the demand for short-term, high-power energy storage. Clearly, understanding their charging and discharging behaviors is essential to improving the technology. Molecular Dynamics (MD) simulations provide microscopic insights into the complex interplay between the dynamics of the ions in the electrolyte and the evolution of the charge distributions on the electrodes. Traditional MD simulations of (dis)charging supercapacitors impose a pre-determined evolving voltage difference between the electrodes, using the Constant Potential Method (CPM). Here, we present an alternative method that explicitly simulates the charge flow to and from the electrodes. For a disconnected capacitor, i.e., an open circuit, the charges are allowed to redistribute within each electrode while the sum charges on both electrodes remain constant. We demonstrate, for a model capacitor containing an aqueous salt solution, that this method recovers the charge-potential curve of CPM simulations. The equilibrium voltage fluctuations are related to the differential capacitance. We next simulate a closed circuit by introducing equations of motion for the sum charges, by explicitly accounting for the external circuit element(s). Charging and discharging of the model supercapacitor via a resistance proceed by double exponential processes, supplementing the usual time scale set by the electrolyte dynamics with a novel time scale set by the external circuit. Finally, we propose a simple equivalent circuit that reproduces the main characteristics of this supercapacitor. Supercapacitor ; Materials science ; Chemistry ; Capacitance ; Electrode Supercapacitor Materials and Fabrication ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Ashutosh Gupta | Radhakrishnan Nair P. | Sudheer Moorkoth | Namdev Dhas
Source: Journal of Applied Pharmaceutical Science (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Central composite design aided optimization and validation of developed an eco-friendly HPLC method for the quantification of Lenalidomide loaded mesoporous silica nanoparticles Lenalidomide (LND) was encapsulated within mesoporous silica nanoparticles (MSNs), and we developed a reverse-phase (RP)-HPLC analytical method to quantitate the LND content in the formulation. Through a multivariate Central composite design (CCD), we systematically optimized key chromatographic parameters, including the flow rate, sample injection volume, and organic phase ratio. We evaluated the responses of retention time, peak area, and theoretical plate. Our enhanced chromatographic approach employed a Spherisorb ODS C18 column. To investigate the suitableness of the mobile phase for isocratic elution, we adhered to International Conference on Harmonisation Q2(R1) standards. Suggesting the optimality of a methanol and ammonium acetate buffer combination (pH 5.5, adjusted with 1% v/v glacial acetic acid and ammonia solution). This validated RP-HPLC analytical method exhibited specificity for LND even in the presence of the matrix of MSNs. The fabricated MSNs were confirmed by evaluating the surface morphology of the formulation. We successfully applied the developed RP-HPLC method to quantify the amount of LND entrapped and to determine the drug loaded in the MSNs formulation. The % EE for LND in MSNs was found to be 76.66% and % DL for LND in MSNs was found to be 1 4.00%, respectively. The novelty of the Design of expert-based method development is that it reduces the number of trials, thereby reducing solvent wastage and is environmentally friendly, scoring eight green, six yellow, and one red. Central composite design ; Mesoporous silica ; Lenalidomide ; Composite number ; Nanoparticle ; Materials science ; Mesoporous material ; High-performance liquid chromatography ; Chromatography ; Chemistry ; Nanotechnology ; Composite material ; Organic chemistry ; Response surface methodology ; Medicine Analytical Chemistry and Chromatography ; Multicomponent Synthesis of Heterocycles ; Inorganic and Organometallic Chemistry
Authors: Ramachandra Canumalla | Tanjore V. Jayaraman
Source: Aerospace (article, 2024-01-04)
Field: Materials Science — Materials Chemistry

Decision Science-Driven Assessment of Ti Alloys for Aircraft Landing Gear Beams Titanium alloys, with their low density, exceptional mechanical properties, and outstanding corrosion resistance, play a vital role in various aerospace applications. Our decision science-driven assessment focused on metastable β, near-β, α + β, and near-α Ti alloys for landing gear applications, integrating multiple-attribute decision-making (MADM) methods, principal component analysis (PCA), and hierarchical clustering (HC) is based on current literature. The ranks of the alloys evaluated by diverse MADM methods were consistent. The methodology identifies five top-ranked Ti alloys assists and verifies the guidelines for alloy design. The top-ranked alloy, Ti1300-BM-nano-α (alloy chemistry: Ti-5Al-4V-4Mo-3Zr-4Cr, solution treatment: 800 °C for 1 h followed by air cooling—solution treated below β transus, and aging: 500 °C for 4 h followed by air cooling), stands out with a percentage elongation (%EL) ~3.3 times greater than the benchmark or goal (density, d = ~4.6 g/cm3; yield strength YS = ~1250 MPa; %El = ~5), while maintaining similar density and yield strength. The analyses underline that metastable β Ti alloys comprising globular primary α + trans β matrix coupled with α precipitates in trans β are the base optimal microstructure to fine-tune using thermomechanical processing for aircraft landing gear applications. Alloy ; Materials science ; Aerospace ; Titanium alloy ; Yield (engineering) ; Metastability ; Landing gear ; Microstructure ; Benchmark (surveying) ; Metallurgy ; Corrosion ; Mechanical engineering ; Composite material ; Aerospace engineering ; Engineering ; Chemistry Titanium Alloys Microstructure and Properties ; Material Selection and Properties ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Alexandre C. Oliveira | Hugo A. L. Filipe | Carlos F. G. C. Geraldes | Gregory A. Voth | Maria João Moreno | Luís M. S. Loura
Source: Inorganic Chemistry (article, 2024-05-25)
Field: Materials Science — Materials Chemistry

Interaction of MRI Contrast Agent [Gd(DOTA)]<sup>−</sup> with Lipid Membranes: A Molecular Dynamics Study Contrast agents are important imaging probes in clinical MRI, allowing the identification of anatomic changes that otherwise would not be possible. Intensive research on the development of new contrast agents is being made to image specific pathological markers or sense local biochemical changes. The most widely used MRI contrast agents are based on gadolinium(III) complexes. Due to their very high charge density, they have low permeability through tight biological barriers such as the blood-brain barrier, hampering their application in the diagnosis of neurological disorders. In this study, we explore the interaction between the widely used contrast agent [Gd(DOTA)]<sup>-</sup> (Dotarem) and POPC lipid bilayers by means of molecular dynamics simulations. This metal complex is a standard reference where several chemical modifications have been introduced to improve key properties such as bioavailability and targeting. The simulations unveil detailed insights into the agent's interaction with the lipid bilayer, offering perspectives beyond experimental methods. Various properties, including the impact on global and local bilayer properties, were analyzed. As expected, the results indicate a low partition coefficient (<i>K</i><sub>P</sub>) and high permeation barrier for this reference compound. Nevertheless, favorable interactions are established with the membrane leading to moderately long residence times. While coordination of one inner-sphere water molecule is maintained for the membrane-associated chelate, the physical-chemical attributes of [Gd(DOTA)]<sup>-</sup> as a MRI contrast agent are affected. Namely, increases in the rotational correlation times and in the residence time of the inner-sphere water are observed, with the former expected to significantly increase the water proton relaxivity. This work establishes a reference framework for the use of simulations to guide the rational design of new contrast agents with improved relaxivity and bioavailability and for the development of liposome-based formulations for use as imaging probes or theranostic agents. Chemistry ; DOTA ; Membrane ; Contrast (vision) ; Gadolinium ; Nuclear magnetic resonance ; Molecular dynamics ; MRI contrast agent ; Dynamics (music) ; Biophysics ; Chelation ; Computational chemistry ; Biochemistry ; Organic chemistry Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Advanced NMR Techniques and Applications
Authors: Jinqing Peng | Yutong Tan | Yueping Fang | Hongxing Yang | Aotian Song | Charlie Curcija | Stephen Selkowitz
Source: Engineering (article, 2024-12-10)
Field: Chemistry — Spectroscopy

Excellent Insulation Vacuum Glazing for Low-Carbon Buildings: Fabrication, Modeling, and Evaluation Vacuum glazing is highly regarded for its ability to transmit light while providing heat preservation, sound insulation, lightweight characteristics, and resistance to condensation. Scholars have made significant strides in the study of vacuum glazing through their notable efforts. This study systematically reviewed vacuum glazing and its composite structures, including material selection, fabrication techniques, research methods, and performance evaluation. This review initially presented fundamental techniques for preparing vacuum glazing, with a focus on edge seal and support pillar arrangements, and introduced common composite structures such as hybrid and tinted vacuum glazing. Furthermore, this review summarized the analytical, numerical, and experimental methodologies used to assess the thermal performance of vacuum glazing. This study also outlined heat transfer coefficients associated with various vacuum glazing structures, investigated the influence of different parameters on their heat transfer coefficients, and evaluated their potential for energy conservation across diverse climatic regions. Finally, the research delineated future trends in the advancement of vacuum glazing to provide guidance for both theoretical studies and practical applications in industry. This research serves as a valuable resource for both theoretical exploration and practical integration of vacuum glazing, facilitating its improvement and optimization to advance sustainable low-carbon building practices. Glazing ; Fabrication ; Architectural engineering ; Carbon fibers ; Materials science ; Engineering ; Environmental science ; Civil engineering ; Composite material Aerogels and thermal insulation ; Building Energy and Comfort Optimization ; Structural Analysis of Composite Materials
Authors: Micael Nunes Melo | Ricardo Guimarães Amaral | Lucas Rannier Melo de Andrade | Patrícia Severino | Cristina Blanco-Llamero | Luciana Nalone Andrade | Eliana B. Souto
Source: Cancer Pathogenesis and Therapy (review, 2024-10-28)
Field: Materials Science — Biomaterials

An overview of randomized phase III clinical trials of cancer nanomedicines This study reinforces the scientific evidence of the added value of nanomedicines to improve therapeutic efficacy and reduce toxicity in patients under chemotherapy. Cancer ; Randomized controlled trial ; Medicine ; Clinical trial ; Phase (matter) ; Intensive care medicine ; Medical physics ; Internal medicine ; Physics Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Advanced Breast Cancer Therapies
Authors: Mohammad Hamidul Islam | Shaila Afroj | Nazmul Karim
Source: Composites Part A Applied Science and Manufacturing (article, 2024-02-15)
Field: Materials Science — Materials Chemistry

Graphene-based high-performance pseudo-ductile glass-carbon/epoxy composites High-performance fibre-reinforced polymer (FRP) composites offer outstanding specific strength and stiffness. However, their inherent brittleness can result in sudden and catastrophic failure without adequate warning, making them unsuitable for many applications. To overcome this limitation, we developed graphene-based glass-carbon FRP hybrid composites with excellent pseudo-ductile properties. Our method involves coating glass and carbon fibre fabrics with graphene-based materials using a scalable pad-dry-cure technique, followed by epoxy matrix reinforcement via vacuum-assisted resin infusion (VARI). Tensile and flexural tests reveal remarkable pseudo-ductile behaviour, with 1 wt.% GNP-coated composites show approximately ∼17.05% higher Young's modulus, ∼18.52% higher ultimate failure stress, and ∼31.73% higher strain% compared to glass-carbon/epoxy hybrids. By enabling the manufacture of high-performance pseudo-ductile composites at scale using a cost-effective manufacturing method, these composites hold significant potential for next-generation applications. Materials science ; Composite material ; Epoxy ; Brittleness ; Ultimate tensile strength ; Fibre-reinforced plastic ; Flexural strength ; Glass fiber ; Coating ; Graphene ; Stiffness ; Carbon fibers ; Composite number Graphene research and applications ; Fiber-reinforced polymer composites ; Mechanical Behavior of Composites
Authors: Lingxi Han | Shuai Yan | Shuai Li
Source: Journal of Marine Science and Application (article, 2024-01-15)
Field: Materials Science — Materials Chemistry

Theoretical Investigation of Spherical Bubble Dynamics in High Mach Number Regimes Abstract The compressibility of fluids has a profound influence on oscillating bubble dynamics, as characterized by the Mach number. However, current theoretical frameworks for bubbles, whether at the first or second order of the Mach number, are primarily confined to scenarios characterized by weak compressibility. Thus, a critical need to elucidate the precise range of applicability for both first- and second-order bubble theories arises. Herein, we investigate the suitability and constraints of bubble theories with different orders through a comparative analysis involving experimental data and numerical simulations. The focal point of our investigation encompasses theories such as the Rayleigh–Plesset, Keller, Herring, and second-order bubble equations. Furthermore, the impact of parameters inherent in the second-order equations is examined. For spherical oscillating bubble dynamics in a free field, our findings reveal that the first- and second-order bubble theories are applicable when Ma ⩽0.3 and 0.4, respectively. For a single sonoluminescence bubble, we define an instantaneous Mach number, Ma i . The second-order theory shows abnormal sensibility when Ma i is high, which is negligible when Ma i ⩽0.4. The results of this study can serve as a valuable reference for studying compressible bubble dynamics. Bubble ; Mach number ; Sonoluminescence ; Compressibility ; Mechanics ; Classical mechanics ; Physics ; Statistical physics Ultrasound and Cavitation Phenomena ; Oil Spill Detection and Mitigation ; Ultrasound and Hyperthermia Applications
Authors: Arthur V. Straube | Felix Höfling
Source: Journal of Physics A Mathematical and Theoretical (preprint, 2024-06-24)
Field: Chemistry — Physical and Theoretical Chemistry

Memory effects in colloidal motion under confinement and driving Abstract The transport of individual particles in inhomogeneous environments is complex and exhibits non-Markovian responses. The latter may be quantified by a memory function within the framework of the linear generalised Langevin equation (GLE). Here, we exemplify the implications of steady driving on the memory function of a colloidal model system for Brownian motion in a corrugated potential landscape, specifically, for one-dimensional motion in a sinusoidal potential. To this end, we consider the overdamped limit of the GLE, which is facilitated by separating the memory function into a singular (Markovian) and a regular (non-Markovian) part. Relying on exact solutions for the investigated model, we show that the random force entering the GLE must display a bias far from equilibrium, which corroborates a recent general prediction. Based on data for the mean-square displacement (MSD) obtained from Brownian dynamics simulations, we estimate the memory function for different driving strengths and show that already moderate driving accelerates the decay of the memory function by several orders of magnitude in time. We find that the memory may persist on much longer timescales than expected from the convergence of the MSD to its long-time asymptote. Furthermore, the functional form of the memory function changes from a monotonic decay to a non-monotonic, damped oscillatory behaviour, which can be understood from a competition of confined motion and depinning. Our analysis of the simulation data further reveals a pronounced non-Gaussianity, which questions the Gaussian approximation of the random force entering the GLE. Motion (physics) ; Colloid ; Nanotechnology ; Materials science ; Physics ; Classical mechanics ; Engineering ; Chemical engineering Electrostatics and Colloid Interactions
Authors: Shisheng Zheng | Haowen Ding | Xinzhe Yang | Shunning Li | Feng Pan
Source: CCS Chemistry (article, 2024-11-24)
Field: Materials Science — Materials Chemistry

Automating Discovery of Electrochemical Urea Synthesis Reaction Paths via Active Learning and Graph Theory Computer science ; Graph ; Electrochemistry ; Graph theory ; Urea ; Chemistry ; Combinatorial chemistry ; Artificial intelligence ; Theoretical computer science ; Mathematics ; Organic chemistry ; Combinatorics ; Electrode Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Shuyuan Fan | Xinpeng Zhang | Xiaodong Hong | Zuwei Liao | Yuming Chen | Congjing Ren | Yao Yang | Jingdai Wang | Yongrong Yang
Source: Industrial & Engineering Chemistry Research (article, 2024-05-01)
Field: Materials Science — Materials Chemistry

Kinetic Parameter Estimation of the Polyethylene Process by Bayesian Optimization The design and optimization of polymerization processes rely on accurate kinetic parameters of polymerization reactions since they have a significant impact on polymer properties. We develop a kinetic parameter estimation methodology for non-steady-state olefin polymerization processes. A dynamic model for olefin polymerization reaction kinetics based on the method of moments and instantaneous distribution method is established, which considers reaction temperature fluctuations and concentration variation during polymerization. Bayesian optimization (BO) algorithm is applied in the parameter estimation framework, where the kinetic model is treated as a black box function. The effectiveness of the method developed in this article was demonstrated through three cases, and the parameter estimation strategies used in other literature studies were compared. Additionally, we conduct a comparison of the fitting and extrapolation results obtained from diverse algorithms. Notably, BO emerges as a favorable alternative to deterministic algorithms, as it circumvents the challenges inherent in utilizing gradient-based optimization methods for complex polymerization dynamics models and is more suitable for scenarios with fast prediction in high-throughput experiments. Furthermore, using a dynamic kinetic model is crucial for kinetic parameter estimation in non-steady-state olefin polymerization, as it can reflect the dynamic changes with reaction temperature and concentrations. Polymerization ; Extrapolation ; Biological system ; Estimation theory ; Olefin polymerization ; Computer science ; Kinetic energy ; Materials science ; Thermodynamics ; Polymer ; Chemistry ; Mathematics ; Algorithm ; Physics ; Statistics ; Organic chemistry Machine Learning in Materials Science ; Process Optimization and Integration ; Advanced Multi-Objective Optimization Algorithms
Authors: Marco Foscato | Giovanni Occhipinti | Sondre H. Hopen Eliasson | Vidar R. Jensen
Source: Journal of Chemical Information and Modeling (article, 2024-01-10)
Field: Chemistry — Organic Chemistry

Automated de Novo Design of Olefin Metathesis Catalysts: Computational and Experimental Analysis of a Simple Thermodynamic Design Criterion Methods for computational de novo design of inorganic molecules have paved the way for automated design of homogeneous catalysts. Such studies have so far relied on correlation-based prediction models as fitness functions (figures of merit), but the soundness of these approaches has yet to be tested by experimental verification of de novo-designed catalysts. Here, a previously developed criterion for the optimization of dative ligands L in ruthenium-based olefin metathesis catalysts RuCl<sub>2</sub>(L)(L')(═CHAr), where Ar is an aryl group and L' is a phosphine ligand dissociating to activate the catalyst, was used in de novo design experiments. These experiments predicted catalysts bearing an N-heterocyclic carbene (L = <b>9</b>) substituted by two N-bound mesityls and two <i>tert</i>-butyl groups at the imidazolidin-2-ylidene backbone to be promising. Whereas the phosphine-stabilized precursor assumed by the prediction model could not be made, a pyridine-stabilized ruthenium alkylidene complex (<b>17</b>) bearing carbene <b>9</b> was less active than a known leading pyridine-stabilized Grubbs-type catalyst (<b>18</b>, L = H<sub>2</sub>IMes). A density functional theory-based analysis showed that the unsubstituted metallacyclobutane (MCB) intermediate generated in the presence of ethylene is the likely resting state of both <b>17</b> and <b>18</b>. Whereas the design criterion via its correlation between the stability of the MCB and the rate-determining barrier indeed seeks to stabilize the MCB, it relies on RuCl<sub>2</sub>(L)(L')(═CH<sub>2</sub>) adducts as resting states. The change in resting state explains the discrepancy between the prediction and the actual performance of catalyst <b>17</b>. To avoid such discrepancies and better address the multifaceted challenges of predicting catalytic performance, future de novo catalyst design studies should explore and test design criteria incorporating information from more than a single relative energy or intermediate. Carbene ; Catalysis ; Olefin metathesis ; Pyridine ; Chemistry ; Ruthenium ; Phosphine ; Olefin fiber ; Ligand (biochemistry) ; Computational chemistry ; Combinatorial chemistry ; Metathesis ; Organic chemistry ; Polymerization ; Polymer Synthetic Organic Chemistry Methods ; Fuel Cells and Related Materials ; Chemical Synthesis and Analysis