jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chaitali Sow | Suchithra Padmajan Sasikala | Gangaiah Mettela | Giridhar U. Kulkarni
Source: Annual Review of Materials Research (article, 2020-07-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Noble Metal Nanomaterials with Nontraditional Crystal Structures Noble metals (Ru, Os, Rh, Ir, Pd, Pt, Ag, and Au) are known for their extraordinary oxidant-resistant behavior, good electrical and thermal conductivity, high work function, and brilliant luster. All occur in close-packed crystal structures: Ru and Os in hexagonal close-packed (hcp) and the rest in face-centered cubic (fcc) structures, both possessing high-symmetry structures and, therefore, a high degree of stabilization. Numerous studies in the literature have attempted to stabilize these metals away from their conventional crystal structures with the aim of realizing new properties. While obtaining conventional fcc metals in hcp structure or vice versa has been the subject of most studies, there are also examples of fcc metals crystallizing in lower-symmetry structures such as monoclinic. The nonnative crystal structures are generally realized during the crystallite growth itself, with a few exceptions in which a posttreatment was required for lattice transformation. In most cases, the new crystal structures pertain to the nanometer-length scale in the form of nanoparticles, nanoplates, nanoribbons, and nanowires, but there are good examples from microcrystallites as well. In this article, we review this active area of research, focusing on ambient stable crystal systems with some account of their interesting properties as reported in recent literature. Monoclinic crystal system ; Materials science ; Crystallite ; Crystal structure ; Nanomaterials ; Cubic crystal system ; Nanotechnology ; Crystal (programming language) ; Noble metal ; Crystallography ; Nanowire ; Nanoparticle ; Metal ; Chemistry ; Metallurgy Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; nanoparticles nucleation surface interactions
Authors: Muhammad Zeeshan | Harun Kulak | Safiyye Kavak | H. Mert Polat | Özce Durak | Seda Keskın | Alper Uzun
Source: Microporous and Mesoporous Materials (article, 2020-07-02)
Field: Chemistry — Inorganic Chemistry

Influence of anion size and electronic structure on the gas separation performance of ionic liquid/ZIF-8 composites We investigated the influences of the changes in the electronic structure and size of the anion of an imidazolium ionic liquid (IL) on gas adsorption and separation performance of the IL/ZIF-8 (zeolitic imidazolate framework) composites. We studied four different imidazolium ILs having the same cation, 1-n-butyl-3-methylimidazolium, [BMIM]+, with anions having structures allowing a systematic comparison of the changes in the electronic structure and size. To examine the influence of changes in the electronic structure, we considered anions representing the fluorination on the anion, methanesulfonate, [MeSO3]−, and trifluoromethanesulfonate, [CF3SO3]−. To investigate the change in the anion size, methyl sulfate, [MeSO4]−, and octyl sulfate, [OcSO4]−, were studied. Characterization of IL/ZIF-8 composites demonstrated successful incorporation of each IL in ZIF-8 without causing any detectable changes in the crystal structure and morphology of ZIF-8. Thermogravimetric analysis and infrared (IR) spectroscopy indicated the presence of direct interactions between ILs and ZIF-8, which directly control gas separation performance of the composite. Gas adsorption measurements illustrated that incorporation of ILs significantly improves the gas separation performance of the pristine ZIF-8. [BMIM][MeSO4]/ZIF-8 composite had 3.3- and 1.8-times higher CO2/N2 and CH4/N2 selectivities compared to ZIF-8, respectively, at 1 bar. When the IL has a fluorinated anion, CO2/CH4 selectivity improved 3-times compared to its non-fluorinated counterpart. Upon the incorporation of IL with a small anion, IL/ZIF-8 composite showed higher CO2/N2 and CH4/N2 selectivities compared to the composite having an IL with a bulky anion. These results will contribute in guiding rational design of IL/MOF composites for different gas separations. Ionic liquid ; Thermogravimetric analysis ; Chemistry ; Adsorption ; Selectivity ; Composite number ; Gas separation ; Ion ; Trifluoromethanesulfonate ; Inorganic chemistry ; Infrared spectroscopy ; Chemical engineering ; Physical chemistry ; Materials science ; Organic chemistry ; Catalysis ; Composite material ; Membrane Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Ionic liquids properties and applications
Authors: Elena G. Shcherbakova | Tony D. James | Pavel Anzenbacher
Source: Nature Protocols (article, 2020-06-15)
Field: Chemistry — Spectroscopy

High-throughput assay for determining enantiomeric excess of chiral diols, amino alcohols, and amines and for direct asymmetric reaction screening Enantiopure drug ; Enantiomer ; Diastereomer ; Enantiomeric excess ; Fluorescence ; Chemistry ; Combinatorial chemistry ; Amine gas treating ; Diol ; Moiety ; Organic chemistry ; Enantioselective synthesis ; Catalysis Molecular spectroscopy and chirality ; Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications
Authors: Ankit S. Disa | F. J. Walker | Charles Ahn
Source: Advanced Materials Interfaces (article, 2020-02-20)
Field: Materials Science — Materials Chemistry

High‐Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces Abstract In crystalline materials, the presence of surfaces or interfaces gives rise to crystal truncation rods (CTRs) in their X‐ray diffraction patterns. While structural properties related to the bulk of a crystal are contained in the intensity and position of Bragg peaks in X‐ray diffraction, CTRs carry detailed information about the atomic structure at the interface. Developments in synchrotron X‐ray sources, instrumentation, and analysis procedures have made CTR measurements into extremely powerful tools to study atomic reconstructions and relaxations occurring in a wide variety of interfacial systems, with relevance to chemical and electronic functionalities. In this review, an overview of the use of CTRs in the study of atomic structure at interfaces is provided. The basic theory, measurement, and analysis of CTRs are covered and applications from the literature are highlighted. Illustrative examples include studies of complex oxide thin films and multilayers. Materials science ; Diffraction ; Crystal (programming language) ; Scattering ; Synchrotron radiation ; Bragg's law ; Synchrotron ; Planar ; Optics ; X-ray crystallography ; Crystallography ; Physics ; Chemistry ; Computer science Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics
Authors: Cindy Vallières | Andrew L. Hook | Yinfeng He | Valentina Cuzzucoli Crucitti | Grazziela P. Figueredo | Catheryn R. Davies | Laurence Burroughs | David A. Winkler | Ricky D. Wildman | Derek J. Irvine | Morgan R. Alexander | Simon V. Avery
Source: Science Advances (article, 2020-06-05)
Field: Chemistry — Organic Chemistry

Discovery of (meth)acrylate polymers that resist colonization by fungi associated with pathogenesis and biodeterioration Fungi have major, negative socioeconomic impacts, but control with bioactive agents is increasingly restricted, while resistance is growing. Here, we describe an alternative fungal control strategy via materials operating passively (i.e., no killing effect). We screened hundreds of (meth)acrylate polymers in high throughput, identifying several that reduce attachment of the human pathogen <i>Candida albicans</i>, the crop pathogen <i>Botrytis cinerea</i>, and other fungi. Specific polymer functional groups were associated with weak attachment. Low fungal colonization materials were not toxic, supporting their passive, anti-attachment utility. We developed a candidate monomer formulation for inkjet-based 3D printing. Printed voice prosthesis components showed up to 100% reduction in <i>C. albicans</i> biofilm versus commercial materials. Furthermore, spray-coated leaf surfaces resisted fungal infection, with no plant toxicity. This is the first high-throughput study of polymer chemistries resisting fungal attachment. These materials are ready for incorporation in products to counteract fungal deterioration of goods, food security, and health. Colonization ; Acrylate ; Meth- ; Pathogenesis ; Resist ; Microbiology ; Biology ; Polymer ; Chemistry ; Nanotechnology ; Materials science ; Immunology ; Organic chemistry ; Copolymer Antimicrobial agents and applications ; Antifungal resistance and susceptibility ; Dental materials and restorations
Authors: Baicheng Mei | Yuxing Zhou | Kenneth S. Schweizer
Source: The Journal of Physical Chemistry B (article, 2020-07-07)
Field: Materials Science — Materials Chemistry

Thermodynamics–Structure–Dynamics Correlations and Nonuniversal Effects in the Elastically Collective Activated Hopping Theory of Glass-Forming Liquids We employ the microscopic Elastically Collective Nonlinear Langevin Equation (ECNLE) theory of activated dynamics in combination with crystal-avoiding simulations to study four inter-related questions for metastable monodisperse hard sphere fluids. The first is how significantly improved integral equation theory structural input (Modified-Verlet (MV) closure) changes the dynamical predictions of ECNLE theory. The main consequence is a modest enhancement of the importance of the collective elastic barrier relative to its local cage contribution, which increases the alpha relaxation time and fragility relative to prior results based on the Percus-Yevick closure. Second, ECNLE-MV theory predictions for the alpha time and self-diffusion constant in the metastable regime are quantitatively compared to our new simulations. The small adjustment of a numerical prefactor that enters the collective elastic barrier leads to quantitative agreement over three decades. Third, using the more accurate MV structural input, ECNLE theory is shown to predict thermodynamics-structure-dynamics "correlations" based on various long and short wavelength scalar properties all related to static two-point collective density fluctuations. The logarithm of the alpha relaxation time scales as a power law with these scalar metrics with an exponent that is significantly lower in the less dense noncooperative activated regime compared to the very dense highly cooperative regime. However, the discovered correlation of activated relaxation with a thermodynamic property (dimensionless compressibility) is not causal in ECNLE theory, but rather reflects a strong connection between the local structural quantities that quantify kinetic constraints in the theory with the amplitude of long wavelength density fluctuations. Fourth, the consequences of chemically specific nonuniversalities associated with the onset condition and relative importance of collective elasticity are studied. The predicted thermodynamics-structure-dynamics correlations are found to be robust, albeit with nontrivial shifts of the onset condition. Physics ; Statistical physics ; Metastability ; Dimensionless quantity ; Compressibility ; Exponent ; Relaxation (psychology) ; Thermodynamics ; Classical mechanics ; Quantum mechanics Material Dynamics and Properties ; Phase Equilibria and Thermodynamics ; Advanced Thermodynamics and Statistical Mechanics
Authors: Thilde Terkelsen | Maria Pernemalm | Pavel Gromov | Anna‐Lise Børresen‐Dale | Anders Krogh | Vilde Drageset Haakensen | Janne Lethiö | Elena Papaleo | Irina Gromova
Source: Molecular Oncology (article, 2020-11-11)
Field: Chemistry — Spectroscopy

High‐throughput proteomics of breast cancer interstitial fluid: identification of tumor subtype‐specific serologically relevant biomarkers Despite significant advancements in breast cancer (BC) research, clinicians lack robust serological protein markers for accurate diagnostics and tumor stratification. Tumor interstitial fluid (TIF) accumulates aberrantly externalized proteins within the local tumor space, which can potentially gain access to the circulatory system. As such, TIF may represent a valuable starting point for identifying relevant tumor-specific serological biomarkers. The aim of the study was to perform comprehensive proteomic profiling of TIF to identify proteins associated with BC tumor status and subtype. A liquid chromatography tandem mass spectrometry (LC-MS/MS) analysis of 35 TIFs of three main subtypes: luminal (19), Her2 (4), and triple-negative (TNBC) (12) resulted in the identification of > 8800 proteins. Unsupervised hierarchical clustering segregated the TIF proteome into two major clusters, luminal and TNBC/Her2 subgroups. High-grade tumors enriched with tumor infiltrating lymphocytes (TILs) were also stratified from low-grade tumors. A consensus analysis approach, including differential abundance analysis, selection operator regression, and random forest returned a minimal set of 24 proteins associated with BC subtypes, receptor status, and TIL scoring. Among them, a panel of 10 proteins, AGR3, BCAM, CELSR1, MIEN1, NAT1, PIP4K2B, SEC23B, THTPA, TMEM51, and ULBP2, was found to stratify the tumor subtype-specific TIFs. In particular, upregulation of BCAM and CELSR1 differentiates luminal subtypes, while upregulation of MIEN1 differentiates Her2 subtypes. Immunohistochemistry analysis showed a direct correlation between protein abundance in TIFs and intratumor expression levels for all 10 proteins. Sensitivity and specificity were estimated for this protein panel by using an independent, comprehensive breast tumor proteome dataset. The results of this analysis strongly support our data, with eight of the proteins potentially representing biomarkers for stratification of BC subtypes. Five of the most representative proteomics databases currently available were also used to estimate the potential for these selected proteins to serve as putative serological markers. Proteome ; Biology ; Proteomics ; Breast cancer ; Cancer ; Cancer research ; Computational biology ; Tumor microenvironment ; Immunohistochemistry ; Pathology ; Bioinformatics ; Immunology ; Medicine ; Tumor cells ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; Cancer Genomics and Diagnostics ; Cancer Cells and Metastasis
Authors: Thashini Moodley | Moganavelli Singh
Source: Molecules (article, 2020-02-08)
Field: Materials Science — Biomaterials

Sterically Stabilised Polymeric Mesoporous Silica Nanoparticles Improve Doxorubicin Efficiency: Tailored Cancer Therapy The fruition, commercialisation and clinical application combining nano-engineering, nanomedicine and material science for utilisation in drug delivery is becoming a reality. The successful integration of nanomaterial in nanotherapeutics requires their critical development to ensure physiological and biological compatibility. Mesoporous silica nanoparticles (MSNs) are attractive nanocarriers due to their biodegradable, biocompatible, and relative malleable porous frameworks that can be functionalized for enhanced targeting and delivery in a variety of disease models. The optimal formulation of an MSN with polyethylene glycol (2% and 5%) and chitosan was undertaken, to produce sterically stabilized, hydrophilic MSNs, capable of efficient loading and delivery of the hydrophobic anti-neoplastic drug, doxorubicin (DOX). The pH-sensitive release kinetics of DOX, together with the anticancer, apoptosis and cell-cycle activities of DOX-loaded MSNs in selected cancer cell lines were evaluated. MSNs of 36-60 nm in size, with a pore diameter of 9.8 nm, and a cumulative surface area of 710.36 m²/g were produced. The 2% pegylated MSN formulation (PCMSN) had the highest DOX loading capacity (0.98 mg<sub>dox</sub>/mg<sub>msn</sub>), and a sustained release profile over 72 h. Pegylated-drug nanoconjugates were effective at a concentration range between 20-50 μg/mL, inducing apoptosis in cancer cells, and affirming their potential as effective drug delivery vehicles. Nanocarriers ; Mesoporous silica ; Doxorubicin ; Drug delivery ; Nanomedicine ; Nanotechnology ; Nanoparticle ; Polyethylene glycol ; Materials science ; Cancer cell ; Chitosan ; Chemistry ; Mesoporous material ; Cancer ; Organic chemistry ; Medicine ; Chemotherapy Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Michael M. Lübtow | Sabrina Oerter | Sabina Quader | Elisabeth Jeanclos | Alevtina Cubukova | Marion Krafft | Malik Salman Haider | Clemens Schulte | Laura Meier | Maximilian Rist | Oltea Sampetrean | Hiroaki Kinoh | Antje Gohla | Kazunori Kataoka | Antje Appelt‐Menzel | Robert Luxenhofer
Source: Molecular Pharmaceutics (article, 2020-04-21)
Field: Materials Science — Biomaterials

<i>In Vitro</i> Blood–Brain Barrier Permeability and Cytotoxicity of an Atorvastatin-Loaded Nanoformulation Against Glioblastoma in 2D and 3D Models Inhibitors of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase of the family of statins have been suggested as therapeutic options in various tumors. Atorvastatin is a statin with the potential to cross the blood-brain barrier; however, the concentrations necessary for a cytotoxic effect against cancer cells exceed the concentrations achievable via oral administration, which made the development of a novel atorvastatin formulation necessary. We characterized the drug loading and basic physicochemical characteristics of micellar atorvastatin formulations and tested their cytotoxicity against a panel of different glioblastoma cell lines. In addition, activity against tumor spheroids formed from mouse glioma and mouse cancer stem cells, respectively, was evaluated. Our results show good activity of atorvastatin against all tested cell lines. Interestingly, in the three-dimensional (3D) models, growth inhibition was more pronounced for the micellar formulation compared to free atorvastatin. Finally, atorvastatin penetration across a blood-brain barrier model obtained from human induced-pluripotent stem cells was evaluated. Our results suggest that the presented micelles may enable much higher serum concentrations than possible by oral administration; however, if transport across the blood-brain barrier is sufficient to reach the therapeutic atorvastatin concentration for the treatment of glioblastoma via intravenous administration remains unclear. Atorvastatin ; Blood–brain barrier ; Pharmacology ; Cytotoxicity ; Statin ; Chemistry ; Cytotoxic T cell ; In vitro ; U87 ; Glioma ; Glioblastoma ; Cancer research ; Medicine ; Internal medicine ; Biochemistry ; Central nervous system Nanoparticle-Based Drug Delivery ; Cancer, Lipids, and Metabolism ; Nanoplatforms for cancer theranostics
Authors: Soeun Gim | Giulio Fittolani | Yoshiharu Nishiyama | Peter H. Seeberger | Yu Ogawa | Martina Delbianco
Source: Angewandte Chemie International Edition (article, 2020-09-02)
Field: Materials Science — Biomaterials

Supramolecular Assembly and Chirality of Synthetic Carbohydrate Materials Hierarchical carbohydrate architectures serve multiple roles in nature. Hardly any correlations between the carbohydrate chemical structures and the material properties are available due to the lack of standards and suitable analytic techniques. Therefore, designer carbohydrate materials remain highly unexplored, as compared to peptides and nucleic acids. A synthetic D-glucose disaccharide, DD, was chosen as a model to explore carbohydrate materials. Microcrystal electron diffraction (MicroED), optimized for oligosaccharides, revealed that DD assembled into highly crystalline left-handed helical fibers. The supramolecular architecture was correlated to the local crystal organization, allowing for the design of the enantiomeric right-handed fibers, based on the L-glucose disaccharide, LL, or flat lamellae, based on the racemic mixture. Tunable morphologies and mechanical properties suggest the potential of carbohydrate materials for nanotechnology applications. Supramolecular chemistry ; Disaccharide ; Carbohydrate ; Chirality (physics) ; Supramolecular chirality ; Crystal engineering ; Chemistry ; Nanotechnology ; Enantiomer ; Crystallography ; Materials science ; Crystal structure ; Stereochemistry ; Organic chemistry Supramolecular Self-Assembly in Materials ; Carbohydrate Chemistry and Synthesis ; Bacteriophages and microbial interactions
Authors: Yang Yang | Xiaojie Wang | Heqin Huang | Shiqiang Cui | Ye Chen | Xiaohui Wang | Kai Zhang
Source: Advanced Optical Materials (article, 2020-04-21)
Field: Materials Science — Biomaterials

Modular Nanocomposite Films with Tunable Physical Organization of Cellulose Nanocrystals for Photonic Encryption Abstract Reported herein is the novel achievement of uniform and tunable interference colors of nanocomposite films containing organized cellulose nanocrystals (CNCs) from dynamic hydrogel precursors. Homogeneous and amendable interference colors with broad range are obtained either by stacking the nanocomposite films to adjust the amount of CNCs in the propagation pathway of light or by regulating the rotation angles between the individual films to alter the relative organization of CNCs within the system. Moreover, the precise and controllable patterned CNC composite films with multicolors in one film are facilely fabricated for the first time from the patterned hydrogel precursors. Based on this stacking/rotation‐method, these patterned nanocomposite films with tunable interference colors can be further applied as fundamental elements for optical encryption by establishing a ternary‐coded decimal system with encoded decimal numerals, paving the way for the development of photonic functional materials based on CNCs. Materials science ; Nanocomposite ; Stacking ; Ternary operation ; Nanocrystal ; Photonics ; Nanotechnology ; Optoelectronics ; Computer science Advanced Cellulose Research Studies ; Liquid Crystal Research Advancements ; Polysaccharides and Plant Cell Walls
Authors: Murali Gopal Muraleedharan | Ryan J. Herz-Thyhsen | Janet C. Dewey | John Kaszuba | Adri C. T. van Duin
Source: Acta Materialia (article, 2020-01-13)
Field: Materials Science — Biomaterials

Understanding the chemistry of cation leaching in illite/water interfacial system using reactive molecular dynamics simulations and hydrothermal experiments Illite ; Leaching (pedology) ; Chemistry ; Molecule ; Aqueous solution ; Silanol ; Inorganic chemistry ; Dissolution ; Dissociation (chemistry) ; Materials science ; Chemical engineering ; Physical chemistry ; Mineralogy ; Organic chemistry ; Clay minerals Clay minerals and soil interactions ; Extraction and Separation Processes ; Geological and Geochemical Analysis