jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vinícius Wilian D. Cruzeiro | Eleftherios Lambros | Marc Riera | Ronak Roy | Francesco Paesani | Andreas W. Götz
Source: Journal of Chemical Theory and Computation (article, 2021-05-24)
Field: Materials Science — Materials Chemistry

Highly Accurate Many-Body Potentials for Simulations of N <sub>2</sub> O <sub>5</sub> in Water: Benchmarks, Development, and Validation Dinitrogen pentoxide (N<sub>2</sub>O<sub>5</sub>) is an important intermediate in the atmospheric chemistry of nitrogen oxides. Although there has been much research, the processes that govern the physical interactions between N<sub>2</sub>O<sub>5</sub> and water are still not fully understood at a molecular level. Gaining a quantitative insight from computer simulations requires going beyond the accuracy of classical force fields while accessing length scales and time scales that are out of reach for high-level quantum-chemical approaches. To this end, we present the development of MB-nrg many-body potential energy functions for nonreactive simulations of N<sub>2</sub>O<sub>5</sub> in water. This MB-nrg model is based on electronic structure calculations at the coupled cluster level of theory and is compatible with the successful MB-pol model for water. It provides a physically correct description of long-range many-body interactions in combination with an explicit representation of up to three-body short-range interactions in terms of multidimensional permutationally invariant polynomials. In order to further investigate the importance of the underlying interactions in the model, a TTM-nrg model was also devised. TTM-nrg is a more simplistic representation that contains only two-body short-range interactions represented through Born-Mayer functions. In this work, an active learning approach was employed to efficiently build representative training sets of monomer, dimer, and trimer structures, and benchmarks are presented to determine the accuracy of our new models in comparison to a range of density functional theory methods. By assessing the binding curves, distortion energies of N<sub>2</sub>O<sub>5</sub>, and interaction energies in clusters of N<sub>2</sub>O<sub>5</sub> and water, we evaluate the importance of two-body and three-body short-range potentials. The results demonstrate that our MB-nrg model has high accuracy with respect to the coupled cluster reference, outperforms current density functional theory models, and thus enables highly accurate simulations of N<sub>2</sub>O<sub>5</sub> in aqueous environments. Computer science ; Water dimer ; Range (aeronautics) ; Representation (politics) ; Water model ; Invariant (physics) ; Molecular dynamics ; Statistical physics ; Computational chemistry ; Chemistry ; Physics ; Molecule ; Materials science ; Quantum mechanics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Spectroscopy and Quantum Chemical Studies
Authors: Luca Scarpa
Source: arXiv (Cornell University) (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

The stochastic Cahn-Hilliard equation with degenerate mobility and logarithmic potential We prove existence of martingale solutions for the stochastic Cahn-Hilliard equation with degenerate mobility and multiplicative Wiener noise. The potential is allowed to be of logarithmic or double-obstacle type. By extending to the stochastic framework a regularization procedure introduced by Elliott and Garcke in the deterministic setting, we show that a compatibility condition between the degeneracy of the mobility and the blow-up of the potential allows to confine some approximate solutions in the physically relevant domain. By using a suitable Lipschitz-continuity property of the noise, uniform energy and magnitude estimates are proved. The passage to the limit is then carried out by stochastic compactness arguments in a variational framework. Applications to stochastic phase-field modelling are also discussed. Mathematics ; Degenerate energy levels ; Martingale (probability theory) ; Multiplicative noise ; Mathematical analysis ; Lipschitz continuity ; Logarithm ; Multiplicative function ; Applied mathematics ; Compact space ; Cahn–Hilliard equation ; Partial differential equation Solidification and crystal growth phenomena ; Advanced Mathematical Modeling in Engineering
Authors: Diletta Biagi | Paolo Nencioni | Maurizio Valleri | Niccolò Calamassi | P. Mura
Source: Journal of Pharmaceutical and Biomedical Analysis (article, 2021-07-22)
Field: Chemistry — Analytical Chemistry

Development of a Near Infrared Spectroscopy method for the in-line quantitative bilastine drug determination during pharmaceutical powders blending Process analytical technology ; Process engineering ; Calibration ; Chemistry ; Near-infrared spectroscopy ; Chemometrics ; Process control ; Process (computing) ; Chromatography ; Computer science ; Work in process ; Mathematics ; Statistics ; Optics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Analytical Chemistry and Chromatography
Authors: Nery M. Aguilar | Jose Manuel Perez‐Aguilar | Valeria J. González-Coronel | Jesus Guillermo Soriano Moro | Brenda L. Sánchez-Gaytán
Source: ACS Omega (review, 2021-12-14)
Field: Materials Science — Biomaterials

Polymers as Versatile Players in the Stabilization, Capping, and Design of Inorganic Nanostructures The integration of simple components to generate sophisticated hybrid materials with fine-tuned properties represents a significant scientific challenge. Herein, we present recent advances in the use of polymers to control the synthesis and properties of three of the most relevant inorganic nanoparticles, namely, quantum dots (QDs), magnetic nanoparticles (MNPs), and noble metal nanoparticles (NMNPs). We show relevant examples of how polymeric structures synthesized by techniques such as ATRP, RAFT, and living cationic polymerization are used to aid in the synthesis and stabilization of the nanostructures to generate nanocomposites with outstanding capabilities. Special emphasis is placed on describing how some of the exceptional physicochemical properties of polymers are used as nanoreactors to facilitate the synthesis of the nanostructure by providing an adequate chemical environment. Additionally, we also describe how polymers are utilized to protect the integrity of the nanostructure from chemical degradation. The integration of polymeric structures and the nanostructures has a strong impact on the dispersion and morphology of the latter and, consequently, endow them with novel and promising features. The advances described here, particularly the use of polymers to modulate and provide new properties to nanoparticles, exemplify the great versatility of polymers and how these may expand the capabilities of inorganic nanostructures that can be used to generate novel and sophisticated hybrid materials. Nanotechnology ; Nanoreactor ; Nanostructure ; Materials science ; Polymer ; Nanoparticle ; Polymerization Nanoparticle-Based Drug Delivery ; Nanomaterials for catalytic reactions ; Nanocluster Synthesis and Applications
Authors: Tomoyuki Kurioka | Shinsuke Inagi
Source: The Chemical Record (review, 2021-04-09)
Field: Materials Science — Polymers and Plastics

Electricity‐Driven Post‐Functionalization of Conducting Polymers Electrochemical doping of conducting polymers (CPs) generates polarons (radical ionic species) and bipolarons (ionic species) in their backbone via multi-electron transfer between an electrode and the CP. In the electrochemical polymer reaction (ePR), these generated ionic species are regarded as reactive intermediates for further transformation of the chemical structures of CPs. This electrochemical post-functionalization can easily be used to control the degree of reactions by turning a power supply on/off, as well as tuning the applied electrode potential, which leads to fine-tuning of the various properties of the CPs, such as the HOMO/LUMO level and PL properties. This Account summarizes recent developments in the electrochemical post-functionalization of CPs. In particular, we focus on reaction design for the ePR, with respect to the preparation and structure of the precursor polymers, applicable functional groups, efficient reaction conditions, and electrolytic methodologies. Surface modification ; Electrochemistry ; Ionic bonding ; Polymer ; Ionic liquid ; Conductive polymer ; Materials science ; Nanotechnology ; Electrode ; Combinatorial chemistry ; Electron transfer ; Chemistry ; Chemical engineering ; Photochemistry ; Organic chemistry ; Physical chemistry ; Ion ; Catalysis Conducting polymers and applications ; Radical Photochemical Reactions ; Polyoxometalates: Synthesis and Applications
Authors: Robert Medel | Ander Camiruaga | Rizalina Tama Saragi | Pablo Pinacho | Cristóbal Pérez | Melanie Schnell | Alberto Lesarri | Martin A. Suhm | José A. Fernández
Source: Physical Chemistry Chemical Physics (article, 2021-01-01)
Field: Chemistry — Spectroscopy

Rovibronic signatures of molecular aggregation in the gas phase: subtle homochirality trends in the dimer, trimer and tetramer of benzyl alcohol Molecular aggregation is of paramount importance in many chemical processes, including those in living beings. Thus, characterization of the intermolecular interactions is an important step in its understanding. We describe here the aggregation of benzyl alcohol at the molecular level, a process governed by a delicate equilibrium between OH⋯O and OH⋯π hydrogen bonds and dispersive interactions. Using microwave, FTIR, Raman and mass-resolved double-resonance IR/UV spectroscopic techniques, we explored the cluster growth up to the tetramer and found a complex landscape, partly due to the appearance of multiple stereoisomers of very similar stability. Interestingly, a consistently homochiral synchronization of transiently chiral monomer conformers was observed during cluster growth to converge in the tetramer, where the fully homochiral species dominates the potential energy surface. The data on the aggregation of benzyl alcohol also constitute an excellent playground to fine-tune the parameters of the most advanced functionals. Tetramer ; Trimer ; Chemistry ; Dimer ; Conformational isomerism ; Monomer ; Intermolecular force ; Hydrogen bond ; Benzyl alcohol ; Homochirality ; Cluster (spacecraft) ; Molecule ; Potential energy surface ; Computational chemistry ; Photochemistry ; Chemical physics ; Stereochemistry ; Organic chemistry ; Polymer ; Enantiomer Molecular spectroscopy and chirality ; Molecular Spectroscopy and Structure ; Analytical Chemistry and Chromatography
Authors: Francesca Coccia | Liudmyla Gryshchuk | Pierluigi Moimare | Ferdinando De Luca Bossa | Chiara Santillo | Einav Barak‐Kulbak | Letizia Verdolotti | Laura Boggioni | Giuseppe Cesare Lama
Source: Polymers (article, 2021-07-31)
Field: Materials Science — Biomaterials

Chemically Functionalized Cellulose Nanocrystals as Reactive Filler in Bio-Based Polyurethane Foams Cellulose Nanocrystals, CNC, opportunely functionalized are proposed as reactive fillers in bio-based flexible polyurethane foams to improve, mainly, their mechanical properties. To overcome the cellulose hydrophilicity, CNC was functionalized on its surface by linking covalently a suitable bio-based polyol to obtain a grafted-CNC. The polyols grafted with CNC will react with the isocyanate in the preparation of the polyurethane foams. An attractive way to introduce functionalities on cellulose surfaces in aqueous media is silane chemistry by using functional trialkoxy silanes, X-Si (OR)3. Here, we report the synthesis of CNC-grafted-biopolyol to be used as a successful reactive filler in bio-based polyurethane foams, PUFs. The alkyl silanes were used as efficient coupling agents for the grafting of CNC and bio-polyols. Four strategies to obtain CNC-grafted-polyol were fine-tuned to use CNC as an active filler in PUFs. The effective grafting of the bio polyol on CNC was evaluated by FTIR analysis, and the amount of grafted polyol by thermogravimetric analysis. Finally, the morphological, thermal and mechanical properties and hydrophobicity of filled PUFs were thoughtfully assessed as well as the structure of the foams and, in particular, of the edges and walls of the cell foams by means of the Gibson–Ashby model. Improved thermal stability and mechanical properties of PU foams containing CNC-functionalized-polyol are observed. The morphology of the PU foams is also influenced by the functionalization of the CNC. Polyurethane ; Materials science ; Polyol ; Surface modification ; Nanocellulose ; Isocyanate ; Grafting ; Cellulose ; Thermogravimetric analysis ; Fourier transform infrared spectroscopy ; Thermal stability ; Filler (materials) ; Chemical engineering ; Composite material ; Polymer Advanced Cellulose Research Studies ; Polymer composites and self-healing ; Lignin and Wood Chemistry
Authors: David Pizzi | Ayaat Mahmoud | Tobias Klein | Joshua P. Morrow | James Humphries | Zachary H. Houston | Nicholas L. Fletcher | Craig A. Bell | Kristofer J. Thurecht | Kristian Kempe
Source: European Polymer Journal (article, 2021-04-05)
Field: Materials Science — Surfaces, Coatings and Films

Poly(2-ethyl-2-oxazoline) bottlebrushes: How nanomaterial dimensions can influence biological interactions Nanocarriers ; Ethylene glycol ; Chemistry ; Biocompatibility ; Biodistribution ; Drug delivery ; Polymer ; Side chain ; Nanotechnology ; Biophysics ; Materials science ; In vitro ; Biochemistry ; Organic chemistry ; Biology Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties
Authors: Na Wang | Jing Shi | Cong Wu | Weiwei Chu | Wanru Tao | Wei Li | Yuan Xiao-hai
Source: Frontiers in Chemistry (article, 2021-01-05)
Field: Materials Science — Biomaterials

Design of DOX-GNRs-PNIPAM@PEG-PLA Micelle With Temperature and Light Dual-Function for Potent Melanoma Therapy <b>Objective:</b> The aim of this study was to construct light and temperature dual-sensitive micellar carriers loaded with doxorubicin (DOX) and gold nanorods (DOX-GNRs-PNIPAM@PEG-PLA, DAPP) for melanoma therapy. <b>Methods:</b> The DAPP self-assembled using fine-tuned physicochemical properties in water. The DAPP structure, temperature- and photo-sensitivity, drug-release, <i>in-vitro</i> serum stability, and cytotoxicity against melanoma B16F10 cells were evaluated in detail. The corresponding <i>in-vitro</i> and <i>in-vivo</i> therapeutic mechanisms were then evaluated using a B16F10-melanoma bearing BALB/c nude mouse model (B16F10). <b>Results:</b> The light and temperature sensitive micellar drug-delivery system assembled from block copolymer and gold nanorods exhibited a narrow particle size and size distribution, good biocompatibility, well-designed photo-temperature conversion, controlled drug release, and high serum stability. Compared with the free DOX- and PBS-treated groups, the cell endocytosis-mediated cytotoxicity and intra-tumor accumulation of DAPP was markedly enhanced by the NIR-light exposure and induced potent <i>in-vivo</i> tumor inhibitory activity. <b>Conclusion:</b> The design of DAPP, a dual-functional micellar drug-delivery system with temperature- and light-sensitive properties, offers a new strategy for skin-cancer therapy with a potent therapeutic index. In vivo ; Biocompatibility ; Doxorubicin ; Micelle ; Cytotoxicity ; Melanoma ; Chemistry ; Drug delivery ; Biophysics ; Materials science ; Nanomedicine ; In vitro ; Nanoparticle ; Nanotechnology ; Cancer research ; Biochemistry ; Aqueous solution ; Chemotherapy ; Medicine ; Organic chemistry Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Tristan da Câmara Santa Clara Gomes | Nicolas Marchal | Flavio Abreu Araujo | Y. Velázquez-Galván | Joaquín de la Torre Medina | Luc Piraux
Source: Nanomaterials (article, 2021-01-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magneto-Transport in Flexible 3D Networks Made of Interconnected Magnetic Nanowires and Nanotubes Electrochemical deposition of interconnected nanowires and nanotubes made of ferromagnetic metals into track-etched polycarbonate templates with crossed nanochannels has been revealed suitable for the fabrication of mechanically stable three-dimensional magnetic nanostructures with large surface area. These 3D networks embedded into flexible polymer membranes are also planar and lightweight. This fabrication technique allows for the control of the geometric characteristics and material composition of interconnected magnetic nanowire or nanotube networks, which can be used to fine-tune their magnetic and magneto-transport properties. The magnetostatic contribution to the magnetic anisotropy of crossed nanowire networks can be easily controlled using the diameter, packing density, or angle distribution characteristics. Furthermore, the fabrication of Co and Co-rich NiCo alloy crossed nanowires with textured hcp phases leads to an additional significant magnetocrystalline contribution to the magnetic anisotropy that can either compete or add to the magnetostatic contribution. The fabrication of an interconnected nanotube network has also been demonstrated, where the hollow core and the control over the tube wall thickness add another degree of freedom to control the magnetic properties and magnetization reversal mechanisms. Finally, three-dimensional networks made of interconnected multilayered nanowire with a succession of ferromagnetic and non-magnetic layers have been successfully fabricated, leading to giant magnetoresistance responses measured in the current-perpendicular-to-plane configuration. These interconnected nanowire networks have high potential as integrated, reliable, and stable magnetic field sensors; magnetic devices for memory and logic operations; or neuromorphic computing. Materials science ; Nanowire ; Fabrication ; Magnetism ; Nanotube ; Nanotechnology ; Magnetic anisotropy ; Ferromagnetism ; Magnetic field ; Magnetization ; Magnetoresistance ; Optoelectronics ; Carbon nanotube ; Condensed matter physics Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Yuvasri Genji Srinivasulu | Nirmal Goswami | Qiaofeng Yao | Jianping Xie
Source: The Journal of Physical Chemistry C (article, 2021-02-10)
Field: Materials Science — Materials Chemistry

High-Yield Synthesis of AIE-Type Au<sub>22</sub>(SG)<sub>18</sub> Nanoclusters through Precursor Engineering and Its pH-Dependent Size Transformation In recent years, ultrasmall metal nanoclusters (NCs) with aggregation-induced emission (AIE) characteristics have drawn enormous attention due to their strong photoluminescence (PL) and potential applications in many fields, such as bioimaging, diagnostics, therapeutics, and sustainable fuel production. Among all the reported AIE-type metal NCs, the red-emitting Au22(SR)18 NCs (where SR is a thiolate ligand) with a precise molecular formula remain as a promising candidate. Common synthetic strategies for Au22(SR)18 NCs (e.g., CO-reduction method) not only have relatively low synthesis yield, but also form the byproduct of Au18(SR)14. In addition, the lack of systematic understanding of the reaction mechanism and nontrivial postsynthesis steps greatly hinders its large-scale production. To address these issues, herein, we report a modified CO-reduction protocol to improve the yield of AIE-type Au22 NCs in solution. By deconvoluting the original CO-reduction protocol into two stages, the importance of each stage can be studied in detail. By optimizing the key parameters of each stage (e.g., incubation time and temperature), the yield of Au22 NCs can be significantly improved (to ∼73%). In addition, we also demonstrated the role of precursors in tailoring the size of the final NC products of the modified CO-reduction protocol. By fine-tuning the incubation time of Stage I and keeping the rest of the protocol unchanged, we can obtain either Au18 or Au22 NCs as the final product. Moreover, an interesting pH-dependent size transformation from Au22 to Au18 NCs was also observed regardless of the reaction temperature. The observed synthetic improvement and the postsynthetic size transformation can show impact on the synthesis of other AIE-type metal NCs with different sizes and compositions. Nanoclusters ; Yield (engineering) ; Photoluminescence ; Ligand (biochemistry) ; Metal ; Chemistry ; Nanotechnology ; Materials science ; Combinatorial chemistry ; Organic chemistry ; Optoelectronics Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Carbon and Quantum Dots Applications
Authors: Yuanting Qiao | Zhen Zhan | Yuwan Yang | Manying Liu | Qi Huang | Bien Tan | Xuebin Ke | Chunfei Wu
Source: Materials Today Communications (article, 2021-04-20)
Field: Materials Science — Materials Chemistry

Amine or Azo functionalized hypercrosslinked polymers for highly efficient CO2 capture and selective CO2 capture Materials science ; Azobenzene ; Amine gas treating ; Polymer ; Adsorption ; Thermal stability ; Selectivity ; Chemical engineering ; Porosity ; Porous medium ; Organic chemistry ; Nanotechnology ; Catalysis ; Composite material ; Chemistry Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Memona Khan | Sarah Boumati | Célia Arib | Amadou Thierno Diallo | Nadia Djaker | Bich‐Thuy Doan | Jolanda Spadavecchia
Source: International Journal of Nanomedicine (article, 2021-03-01)
Field: Materials Science — Biomaterials

Doxorubicin (DOX) Gadolinium–Gold-Complex: A New Way to Tune Hybrid Nanorods as Theranostic Agent In this paper, we have developed a novel theranostic nanoparticle composed of gadolinium complexes to gold ions, with a PEG biopolymer matrix conjugated with antitumoral doxorubicin, providing multifunctional therapeutic features. Particularly, these nano conjugates enhanced the cytotoxicity toward tumoral MIAPaCa-2 cells by a factor of 320 compared to doxorubicin alone. Moreover, MRI T<sub>1</sub> features at 7T enables interesting positive contrast for bioimaging and their adapted size for potential passive targeting to tumors by Enhanced Permeability Retention. Given these encouraging antitumoral and imaging properties, this bimetallic theranostic nanomaterial system represents a veritable promise as a therapeutic entity in the field of medicinal applications. Doxorubicin ; Materials science ; Biocompatibility ; Nanorod ; Nanoparticle ; Photothermal therapy ; Colloidal gold ; Nuclear chemistry ; Gadolinium ; Drug delivery ; Nanotechnology ; PEGylation ; Polyethylene glycol ; Chemistry ; Organic chemistry Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Gold and Silver Nanoparticles Synthesis and Applications