jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohammad Khavani | Piotr Batys | Suvesh Manoj Lalwani | Chikaodinaka I. Eneh | Anna Leino | Jodie L. Lutkenhaus | Maria Sammalkorpi
Source: Macromolecules (article, 2022-04-15)
Field: Materials Science — Surfaces, Coatings and Films

Effect of Ethanol and Urea as Solvent Additives on PSS–PDADMA Polyelectrolyte Complexation The effect of urea and ethanol additives on aqueous solutions of poly(styrenesulfonate) (PSS), poly(diallyldimethylammonium) (PDADMA), and their complexation interactions are examined here via molecular dynamics simulations, interconnected laser Doppler velocimetry, and quartz crystal microbalance with dissipation. It is found that urea and ethanol have significant, yet opposite influences on PSS and PDADMA solvation and interactions. Notably, ethanol is systematically depleted from solvating the charge groups but condenses at the hydrophobic backbone of PSS. As a consequence of the poorer solvation environment for the ionic groups, ethanol significantly increases the extent of counterion condensation. On the other hand, urea readily solvates both polyelectrolytes and replaces water in solvation. For PSS, urea causes disruption of the hydrogen bonding of the PSS headgroup with water. In PSS-PDADMA complexation, these differences influence changes in the binding configurations relative to the case of pure water. Specifically, added ethanol leads to loosening of the complex caused by the enhancement of counterion condensation; added urea pushes polyelectrolyte chains further apart because of the formation of a persistent solvation shell. In total, we find that the effects of urea and ethanol rise from changes in the microscopic-level solvation environment and conformation resulting from solvating water being replaced by the additive. The differences cannot be explained purely via considering relative permittivity and continuum level electrostatic screening. Taken together, the findings could bear significance in tuning polyelectrolyte materials' mechanical and swelling characteristics via solution additives. Solvation ; Chemistry ; Polyelectrolyte ; Counterion ; Aqueous solution ; Hydrogen bond ; Urea ; Solvation shell ; Hydrophobic effect ; Quartz crystal microbalance ; Ionic bonding ; Solvent ; Counterion condensation ; Chemical engineering ; Organic chemistry ; Molecule ; Ion ; Polymer ; Adsorption Polymer Surface Interaction Studies ; Advanced Sensor and Energy Harvesting Materials ; Polymer Nanocomposites and Properties
Authors: Olivier J. J. Ronsin | Jens Harting
Source: Advanced Theory and Simulations (article, 2022-07-28)
Field: Materials Science — Materials Chemistry

Phase‐Field Simulations of the Morphology Formation in Evaporating Crystalline Multicomponent Films Abstract In numerous solution‐processed thin films, a complex morphology resulting from liquid–liquid phase separation (LLPS) or from polycrystallization arises during the drying or subsequent processing steps. The morphology has a strong influence on the performance of the final device but unfortunately, the process–structure relationship is often poorly and only qualitatively understood. This is because many different physical mechanisms (miscibility, evaporation, crystallization, diffusion, and advection) are active at potentially different time scales and because the kinetics plays a crucial role: the morphology develops until it is kinetically quenched far from equilibrium. In order to unravel the various possible structure formation pathways, a unified theoretical framework that takes into account all these physical phenomena is proposed. This phase‐field simulation tool is based on the Cahn–Hilliard equations for diffusion and the Allen–Cahn equation for crystallization and evaporation, which are coupled to the equations for the dynamics of the fluid. The behavior of the coupled model based on simple test cases is discussed and verified. Furthermore, how this framework allows to investigate the morphology formation in a drying film undergoing evaporation‐induced LLPS and crystallization, which is typically a situation encountered, is illustrated, for example, in organic photovoltaics applications. Crystallization ; Evaporation ; Morphology (biology) ; Phase (matter) ; Diffusion ; Advection ; Materials science ; Pattern formation ; Chemical physics ; Structure formation ; Spinodal decomposition ; Thermodynamics ; Statistical physics ; Physics ; Geology Solidification and crystal growth phenomena ; Fluid Dynamics and Thin Films ; nanoparticles nucleation surface interactions
Authors: Yasair S. Al‐Faiyz | Mohamed Gouda
Source: Polymers (article, 2022-09-16)
Field: Materials Science — Materials Chemistry

Multi-Walled Carbon Nanotubes Functionalized with Hydroxamic Acid Derivatives for the Removal of Lead from Wastewater: Kinetics, Isotherm, and Thermodynamic Studies Hydroxamic acids are recognized chelators for various metals; however, using them as functional groups on carbon nanotubes (CNTs) is rare. In this study, novel multi-walled carbon nanotubes (MWCNTs) functionalized with hydroxamic acid derivatives were developed. The MWCNTs were first oxidized, and the resulting product, MWCNT-COOH (A), was treated with oxalyl chloride to yield MWCNT-COCl. The functionalized MWCNTs were susceptible to reacting with the hydroxylamine derivatives of type R-NHOH and produced MWCNTs functionalized with the following hydroxamic acid derivatives (MWCNT-HA): MWCNT-CONOHMe (B), MWCNT-CONOHCOMe(C), and MWCNT-CONOHPh (D). The synthesized derivatives were confirmed by various techniques such as scanning electron microscopy, X-ray photoelectron spectroscopy, and Raman spectroscopy. In order to examine their chelation ability, these materials were examined as possible new adsorbents for harmful Pb(II) particles. The adsorption efficiency of the functionalized MWCNT adsorbents toward Pb(II) was investigated. The effects of the adsorbent dose, temperature, pH, and time on adsorption efficiency were considered, and adsorption boundaries that resulted in enhanced effectiveness were obtained. The developed materials were found to have extraordinary coordination sites, such as amine, hydroxyl, and carboxyl groups, which served as excellent chelating specialists for the Pb(II) particles. Thermodynamic and kinetic investigations revealed the unconstrained nature of the adsorption of Pb(II) by the developed MWCNT adsorbents at room temperature. The adsorption was noted to follow the pseudo-second-order and Langmuir isotherm models. Kinetics ; Carbon nanotube ; Chemistry ; Wastewater ; Hydroxamic acid ; Lead (geology) ; Materials science ; Chemical engineering ; Organic chemistry ; Nanotechnology ; Waste management Carbon Nanotubes in Composites ; Graphene research and applications ; Adsorption and biosorption for pollutant removal
Authors: Gert Desmet | Ken Broeckhoven | Sander Deridder | Deirdre Cabooter
Source: Analytica Chimica Acta (review, 2022-05-22)
Field: Chemistry — Spectroscopy

Review of recent insights in the measurement and modelling of the B-term dispersion and related mass transfer properties in liquid chromatography Chemistry ; Dispersion (optics) ; Diffusion ; Term (time) ; Mass transfer ; Eddy diffusion ; Mesoporous material ; Particle (ecology) ; Chromatography ; Thermodynamics ; Turbulence ; Optics ; Organic chemistry Analytical Chemistry and Chromatography ; NMR spectroscopy and applications ; Diffusion Coefficients in Liquids
Authors: Dawei Yao | Rojin Feizie Ilmasani | Johann C. Wurzenberger | Thomas Glatz | Joonsoo Han | Phuoc Hoang Ho | Derek Creaser | Louise Olsson
Source: Chemical Engineering Journal (article, 2022-03-09)
Field: Materials Science — Materials Chemistry

Insight into CO induced degradation mode of Pd/SSZ-13 in NOx adsorption and release: Experiment and modeling Passive NOx adsorption (PNA) on Pd zeolites is an important technique to remove NOx during the cold start of the engine. However, the stability of Pd zeolites under high concentrations of CO is still challenging in multiple cold starts of an engine. Herein, we illustrate the CO-induced degradation mechanism of Pd zeolite by combining experiments and kinetic models. Pd/SSZ-13 has been used in multicycle processes containing NOx adsorption at low temperature and temperature programmed desorption, which represents the PNA degradation in multiple cold start periods. A kinetic model was developed to describe the NOx storage and degradation behavior of Pd/SSZ-13. Both experimental and modelling observations suggested that two Pd sintering modes are occurring under high CO concentration (4000 ppm), namely Ostwald ripening and particle migration. Apart from the degradation behavior, this model is also adequate for describing multi-cycle NOx storage and release behavior under low CO concentration. NOx ; Degradation (telecommunications) ; Adsorption ; Chemistry ; Chemical engineering ; Desorption ; Catalysis ; Kinetic energy ; Zeolite ; Physical chemistry ; Organic chemistry ; Combustion Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Huda R. M. Rashdan | Ihsan A. Shehadi
Source: Heteroatom Chemistry (article, 2022-04-28)
Field: Chemistry — Organic Chemistry

Triazoles Synthesis &amp; Applications as Nonsteroidal Aromatase Inhibitors for Hormone-Dependent Breast Cancer Treatment In the last few years, nonsteroidal aromatase inhibitors (AIs) have been emerged as promising agents for treating hormone-dependent breast cancer in postmenopausal women because of their inhibitory effect on estrogen synthesis. Indeed, these compounds can block the activity of aromatase, the enzyme that intervenes in the last steps of estrogen production pathway. Triazoles are the core structures of nonsteroidal AIs. The nitrogen atom of the triazole moiety plays a fundamental role in the aromatase functionality by interacting with the iron ions of the heme group. In general, AIs possess numerous advantages as they quench the last step of estrogen synthesis without any inhibitory effects on the production of other steroids produced via the same pathway. Some AIs as anastrozole, letrozole, and vorozole have already been approved by the Food and Drug Administration in the treatment of breast cancer. The previously mentioned compounds present severe and adverse effects as polycystic ovary syndrome (PCOS), resistance onset on long-term treatments, and a higher risk of bone fractures. This review focuses intensively on the role of AIs in the treatment of hormone-sensitive types of cancers, especially the role of triazoles as nonsteroidal AIs. Also, the review provides an overview about the chemistry of triazoles along with the different methods by which the <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" id="M1"> <a:mi>v</a:mi> </a:math> -triazoles and s-triazoles are synthesized. Aromatase ; Chemistry ; Letrozole ; Nonsteroidal ; Estrogen ; Breast cancer ; Anastrozole ; Cancer research ; Aromatase inhibitor ; Hormone ; Internal medicine ; Pharmacology ; Cancer ; Medicine ; Biochemistry Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Biological Evaluation
Authors: Natkritta Hueppe | Frederik R. Wurm | Katharina Landfester
Source: Macromolecular Rapid Communications (review, 2022-09-13)
Field: Materials Science — Biomaterials

Nanocarriers with Multiple Cargo Load—A Comprehensive Preparation Guideline Using Orthogonal Strategies Multifunctional nanocarriers enhance the treatment efficacy for modern therapeutics and have gained increasing importance in biomedical research. Codelivery of multiple bioactive molecules enables synergistic therapies. Coencapsulation of cargo molecules into one nanocarrier system is challenging due to different physicochemical properties of the cargo molecules. Additionally, coencapsulation of multiple molecules simultaneously shall proceed with high control and efficiency. Orthogonal approaches for the preparation of nanocarriers are essential to encapsulate sensitive bioactive molecules while preserving their bioactivity. Preparation of nanocarriers by physical processes (i.e., self-assembly or coacervation) and chemical reactions (i.e., click reactions, polymerizations, etc.) are considered as orthogonal methods to most cargo molecules. This review shall act as a guideline to allow the reader to select a suitable preparation protocol for a desired nanocarrier system. This article helps to select for combinations of cargo molecules (hydrophilic-hydrophobic, small-macro, organic-inorganic) with nanocarrier material and synthesis protocols. The focus of this article lies on the coencapsulation of multiple cargo molecules into biocompatible and biodegradable nanocarriers prepared by orthogonal strategies. With this toolbox, the selection of a preparation method for a known set of cargo molecules to prepare the desired biodegradable and loaded nanocarrier shall be provided. Nanocarriers ; Nanotechnology ; Biocompatible material ; Materials science ; Molecule ; Combinatorial chemistry ; Computer science ; Chemistry ; Drug delivery ; Biomedical engineering ; Organic chemistry ; Engineering Nanoparticle-Based Drug Delivery ; biodegradable polymer synthesis and properties ; Graphene and Nanomaterials Applications
Authors: А. В. Орлов | Anastasia Konstantinova | Roman Korotkov | Pavel Yudaev | Yaroslav Mezhuev | I.V. Terekhov | Leonid Gurevich | Evgeniy M. Chistyakov
Source: Polymers (article, 2022-08-31)
Field: Materials Science — Polymers and Plastics

Epoxy Compositions with Reduced Flammability Based on DER-354 Resin and a Curing Agent Containing Aminophosphazenes Synthesized in Bulk Isophoronediamine A method for the synthesis of an amine-containing epoxy resin curing agent by dissolving hexakis-[(4-formyl)phenoxy]cyclotriphosphazene in an excess of isophoronediamine was developed. The curing agent was characterized via NMR and IR spectroscopy and MALDI-TOF mass spectrometry, and its rheological characteristics were studied. Compositions based on DER-354 epoxy resin and the synthesized curing agent with different amounts of phosphazene content were obtained. The rheological characteristics of these compositions were studied, followed by their curing. An improvement in several thermal (DSC), mechanical (compression, tension, and adhesion), and physicochemical (water absorption and water solubility) characteristics, as well as the fire resistance of the obtained materials modified with phosphazene, was observed, compared with unmodified samples. In particular, there was an improvement in adhesive characteristics and fire resistance. Thus, compositions based on a curing agent containing a 30% modifier were shown to fulfill the V-1 fire resistance category. The developed compositions can be processed by contact molding, winding, and resin transfer molding (RTM), and the resulting material is suitable for use in aircraft, automotive products, design applications, and home repairs. Materials science ; Epoxy ; Curing (chemistry) ; Composite material ; Adhesive ; Absorption of water ; Rheology ; Solubility ; Flammability ; Chemistry ; Organic chemistry Flame retardant materials and properties ; Epoxy Resin Curing Processes ; Synthesis and properties of polymers
Authors: Hissa F. Al-Thani | Samar Shurbaji | Zain Zaki Zakaria | Maram Hasan | Katerina Goračinova | Hesham M. Korashy | Huseyin C. Yalcin
Source: Materials (article, 2022-06-02)
Field: Materials Science — Biomaterials

Reduced Cardiotoxicity of Ponatinib-Loaded PLGA-PEG-PLGA Nanoparticles in Zebrafish Xenograft Model Tyrosine kinase inhibitors (TKIs) are the new generation of anti-cancer drugs with high potential against cancer cells' proliferation and growth. However, TKIs are associated with severe cardiotoxicity, limiting their clinical value. One TKI that has been developed recently but not explored much is Ponatinib. The use of nanoparticles (NPs) as a better therapeutic agent to deliver anti-cancer drugs and reduce their cardiotoxicity has been recently considered. In this study, with the aim to reduce Ponatinib cardiotoxicity, Poly(D,L-lactide-co-glycolide)-b-poly(ethyleneoxide)-b-poly(D,L-lactide-co-glycolide) (PLGA-PEG-PLGA) triblock copolymer was used to synthesize Ponatinib in loaded PLGA-PEG-PLGA NPs for chronic myeloid leukemia (CML) treatment. In addition to physicochemical NPs characterization (NPs shape, size, size distribution, surface charge, dissolution rate, drug content, and efficacy of encapsulation) the efficacy and safety of these drug-delivery systems were assessed in vivo using zebrafish. Zebrafish are a powerful animal model for investigating the cardiotoxicity associated with anti-cancer drugs such as TKIs, to determine the optimum concentration of smart NPs with the least side effects, and to generate a xenograft model of several cancer types. Therefore, the cardiotoxicity of unloaded and drug-loaded PLGA-PEG-PLGA NPs was studied using the zebrafish model by measuring the survival rate and cardiac function parameters, and therapeutic concentration for in vivo efficacy studies was optimized in an in vivo setting. Further, the efficacy of drug-loaded PLGA-PEG-PLGA NPs was tested on the zebrafish cancer xenograft model, in which human myelogenous leukemia cell line K562 was transplanted into zebrafish embryos. Our results demonstrated that the Ponatinib-loaded PLGA-PEG-PLGA NPs at a concentration of 0.001 mg/mL are non-toxic/non-cardio-toxic in the studied zebrafish xenograft model. Cardiotoxicity ; PLGA ; Ponatinib ; Pharmacology ; In vivo ; Zebrafish ; Drug ; Cancer ; Medicine ; Chemistry ; Cancer research ; Myeloid leukemia ; Materials science ; Dasatinib ; Nanotechnology ; Toxicity ; Nanoparticle ; Imatinib ; Internal medicine ; Biology ; Biochemistry Nanoparticle-Based Drug Delivery ; Chemotherapy-induced cardiotoxicity and mitigation ; Dendrimers and Hyperbranched Polymers
Authors: Ran Wang | Cheng Xu | Runshi Dong | Zhenghui Luo | Rong Zheng | Xiaotong Zhang
Source: Future Generation Computer Systems (article, 2022-12-29)
Field: Materials Science — Materials Chemistry

A secured big-data sharing platform for materials genome engineering: State-of-the-art, challenges and architecture Computer science ; Big data ; Data sharing ; Distributed data store ; Data management ; Data access ; Data science ; Database ; Operating system Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Recycling and Waste Management Techniques
Authors: Qingjiang Liu | Liangliang Yang | Wei Ling | Binbin Guo | Lina Chen | Jiaqi Wang | Jiaolong Zhang | Wenhui Wang | Funian Mo
Source: Frontiers in Chemistry (review, 2022-09-23)
Field: Materials Science — Polymers and Plastics

Organic electrochromic energy storage materials and device design While not affecting electrochemical performance of energy storage devices, integrating multi-functional properties such as electrochromic functions into energy storage devices can effectively promote the development of multifunctional devices. Compared with inorganic electrochromic materials, organic materials possess the significant advantages of facile preparation, low cost, and large color contrast. Specifically, most polymer materials show excellent electrochemical properties, which can be widely used in the design and development of energy storage devices. In this article, we focus on the application of organic electrochromic materials in energy storage devices. The working mechanisms, electrochemical performance of different types of organics as well as the shortcomings of organic electrochromic materials in related devices are discussed in detail. Electrochromism ; Electrochemical energy storage ; Energy storage ; Materials science ; Electrochromic devices ; Nanotechnology ; Electrochemistry ; Electrochemical energy conversion ; Material Design ; Supercapacitor ; Electrode ; Chemistry ; Composite material Transition Metal Oxide Nanomaterials ; Conducting polymers and applications ; Perovskite Materials and Applications
Authors: Kamil Fedorowicz | Robert Prosser
Source: Physics of Fluids (article, 2022-05-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

On the flow of liquid crystals through 90° bends During the processing of nematic soft solids through process flow elements (pipe bends, elbows, etc.), the constitutive behavior makes its presence felt via processing (with rheology driven effects increasing pressure drop) and the final product microstructure. This paper explores the flow and microstructure configurations of nematic liquid crystals in a pressure driven flow through 90° pipe bends with different types of wall anchoring. The governing equations of the Leslie–Ericksen theory are solved numerically in a newly developed OpenFOAM solver. We show that the bend curvature deforms the nematic axis distribution; the distortion can be driven either by elastic or hydrodynamic effects. The interaction between the nematic microstructure and flow field generates non-zero normal stresses (in the radial, azimuthal, and streamwise directions), which produce a secondary flow and increase pressure losses. The strength of the secondary flow depends on the type of wall anchoring and Ericksen number; in configurations with homeotropic anchoring, decreasing the Ericksen number increases the relative strength of the secondary flow (with respect to the mean flow velocity). Conversely, homogeneous (planar) anchoring reduces normal stresses, thus weakening the secondary flow strength. We show that as the fluid enters/leaves the bend, there is a perturbation in the transverse velocity caused by streamwise stress gradients. The perturbation magnitude depends on material properties and can be of different values at the bend exit and entrance. Finally, we show that the spatial development of the nematic field downstream of the bend exit is controlled by both material properties and the Ericksen number. Liquid crystal ; Mechanics ; Physics ; Homeotropic alignment ; Secondary flow ; Anchoring ; Hele-Shaw flow ; Curvature ; Flow (mathematics) ; Pressure gradient ; Rheology ; Classical mechanics ; Open-channel flow ; Optics ; Thermodynamics ; Geometry Liquid Crystal Research Advancements ; Advanced Materials and Mechanics ; Adhesion, Friction, and Surface Interactions
Authors: Laurent Gatto | Ruedi Aebersold | Jüergen Cox | Vadim Demichev | Jason Derks | Edward Emmott | Alexander Franks | Alexander R. Ivanov | Ryan Kelly | Luke Khoury | Andrew Leduc | Michael J. MacCoss | Péter Nemes | David H. Perlman | Aleksandra A. Petelski | Christopher M. Rose | Erwin M. Schoof | Jennifer E. Van Eyk | Christophe Vanderaa | John R. Yates | Nikolai Slavov
Source: arXiv (Cornell University) (preprint, 2022-07-19)
Field: Chemistry — Spectroscopy

Initial recommendations for performing, benchmarking, and reporting single-cell proteomics experiments Analyzing proteins from single cells by tandem mass spectrometry (MS) has become technically feasible. While such analysis has the potential to accurately quantify thousands of proteins across thousands of single cells, the accuracy and reproducibility of the results may be undermined by numerous factors affecting experimental design, sample preparation, data acquisition, and data analysis. Broadly accepted community guidelines and standardized metrics will enhance rigor, data quality, and alignment between laboratories. Here we propose best practices, quality controls, and data reporting recommendations to assist in the broad adoption of reliable quantitative workflows for single-cell proteomics. Benchmarking ; Workflow ; Computer science ; Data quality ; Quantitative proteomics ; Quality (philosophy) ; Data science ; Sample (material) ; Proteomics ; Data mining ; Database ; Service (business) ; Chemistry ; Chromatography Advanced Proteomics Techniques and Applications ; Single-cell and spatial transcriptomics ; Mass Spectrometry Techniques and Applications