jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yinyin Bao
Source: Molecules (article, 2021-10-16)
Field: Materials Science — Materials Chemistry

Controlling Molecular Aggregation-Induced Emission by Controlled Polymerization In last twenty years, the significant development of AIE materials has been witnessed. A number of small molecules, polymers and composites with AIE activity have been synthesized, with some of these exhibiting great potential in optoelectronics and biomedical applications. Compared to AIE small molecules, macromolecular systems-especially well-defined AIE polymers-have been studied relatively less. Controlled polymerization methods provide the efficient synthesis of well-defined AIE polymers with varied monomers, tunable chain lengths and narrow dispersity. In particular, the preparation of single-fluorophore polymers through AIE molecule-initiated polymerization enables the systematic investigation of the structure-property relationships of AIE polymeric systems. Here, the main polymerization techniques involved in these polymers are summarized and the key parameters that affect their photophysical properties are analyzed. The author endeavored to collect meaningful information from the descriptions of AIE polymer systems in the literature, to find connections by comparing different representative examples, and hopes eventually to provide a set of general guidelines for AIE polymer design, along with personal perspectives on the direction of future research. Polymer ; Polymerization ; Dispersity ; Monomer ; Aggregation-induced emission ; Materials science ; Macromolecule ; Nanotechnology ; Fluorophore ; Molecule ; Polymer science ; Chemistry ; Polymer chemistry ; Organic chemistry ; Fluorescence ; Physics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics
Authors: Behnam Parsaeifard | Deb Sankar De | Jonas A. Finkler | Stefan Goedecker
Source: Condensed Matter (article, 2021-02-20)
Field: Materials Science — Materials Chemistry

Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System Using fingerprints used mainly in machine learning schemes of the potential energy surface, we detect in a fully algorithmic way long range effects on local physical properties in a simple covalent system of carbon atoms. The fact that these long range effects exist for many configurations implies that atomistic simulation methods, such as force fields or modern machine learning schemes, that are based on locality assumptions, are limited in accuracy. We show that the basic driving mechanism for the long range effects is charge transfer. If the charge transfer is known, locality can be recovered for certain quantities such as the band structure energy. Locality ; Simple (philosophy) ; Charge (physics) ; Range (aeronautics) ; Computer science ; Statistical physics ; Fingerprint (computing) ; Energy (signal processing) ; Biological system ; Topology (electrical circuits) ; Chemical physics ; Physics ; Artificial intelligence ; Materials science ; Quantum mechanics ; Engineering ; Electrical engineering Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Electron and X-Ray Spectroscopy Techniques
Authors: A.M. Neves | Julián Puszkiel | Giovanni Capurso | José M. Bellosta von Colbe | Chiara Milanese | Martin Dornheim | Thomas Klassen | Julian Jepsen
Source: International Journal of Hydrogen Energy (article, 2021-07-23)
Field: Materials Science — Materials Chemistry

Modeling the kinetic behavior of the Li-RHC system for energy-hydrogen storage: (I) absorption The Lithium–Boron Reactive Hydride Composite System (Li-RHC) (2 LiH + MgB2/2 LiBH4 + MgH2) is a high-temperature hydrogen storage material suitable for energy storage applications. Herein, a comprehensive gas-solid kinetic model for hydrogenation is developed. Based on thermodynamic measurements under absorption conditions, the system's enthalpy ΔH and entropy ΔS are determined to amount to −34 ± 2 kJ∙mol H2−1 and −70 ± 3 J∙K−1∙mol H2−1, respectively. Based on the thermodynamic behavior assessment, the kinetic measurements' conditions are set in the range between 325 °C and 412 °C, as well as between 15 bar and 50 bar. The kinetic analysis shows that the hydrogenation rate-limiting-step is related to a one-dimensional interface-controlled reaction with a driving-force-corrected apparent activation energy of 146 ± 3 kJ∙mol H2−1. Applying the kinetic model, the dependence of the reaction rate constant as a function of pressure and temperature is calculated, allowing the design of optimized hydrogen/energy storage vessels via finite element method (FEM) simulations. Hydrogen storage ; Enthalpy ; Kinetic energy ; Thermodynamics ; Lithium hydride ; Hydrogen ; Chemistry ; Hydride ; Bar (unit) ; Activation energy ; Isothermal process ; Reaction rate constant ; Lithium (medication) ; Hydrogen fuel ; Physical chemistry ; Kinetics ; Ion ; Physics ; Ionic bonding Hydrogen Storage and Materials ; Superconductivity in MgB2 and Alloys ; Hybrid Renewable Energy Systems
Authors: Sina S. Jamali | D. J. Mills
Source: Electrochimica Acta (article, 2021-09-30)
Field: Chemistry — Electrochemistry

An assessment of intrinsic noise of pseudo-reference electrodes and instrumental noise to enable reliable electrochemical noise measurements in situ on organically coated metal Electrochemical noise ; Noise (video) ; Electrode ; Reference electrode ; Saturated calomel electrode ; Materials science ; Electrical impedance ; Acoustics ; Analytical Chemistry (journal) ; Electrochemistry ; Chemistry ; Computer science ; Electrical engineering ; Physics ; Engineering ; Chromatography Electrochemical Analysis and Applications ; Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability
Authors: Ítala M.G. Marx | Susana Casal | Nuno Rodrigues | Ana C. A. Veloso | José Alberto Pereira | António M. Peres
Source: LWT (article, 2021-04-29)
Field: Chemistry — Organic Chemistry

Estimating hydroxytyrosol-tyrosol derivatives amounts in cv. Cobrançosa olive oils based on the electronic tongue analysis of olive paste extracts Hydroxytyrosol ; Tyrosol ; Electronic tongue ; Chemistry ; Extraction (chemistry) ; Olive oil ; Hydrolysis ; Potentiometric titration ; Food science ; Oleuropein ; Chromatography ; Polyphenol ; Antioxidant ; Organic chemistry Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies ; Spectroscopy and Chemometric Analyses
Authors: V. N. Maksimenko | А. Г. Липницкий | A. I. Kartamyshev | D.O. Poletaev | Yu. R. Kolobov
Source: Computational Materials Science (article, 2021-11-01)
Field: Materials Science — Materials Chemistry

The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten Interatomic potential ; Molecular dynamics ; Tungsten ; Diffusion ; Melting point ; Fusion ; Materials science ; Thermal expansion ; Crystallographic defect ; Thermodynamics ; Dislocation ; Refractory metals ; Embedded atom model ; Chemical physics ; Chemistry ; Computational chemistry ; Crystallography ; Physics ; Metallurgy Fusion materials and technologies ; Nuclear Materials and Properties ; Microstructure and mechanical properties
Authors: Alireza Aghajamali | Amir Karton
Source: Australian Journal of Chemistry (article, 2021-10-07)
Field: Materials Science — Materials Chemistry

Comparative Study of Carbon Force Fields for the Simulation of Carbon Onions We evaluate the performance of ten common carbon force fields for the interaction energies in double and triple layered carbon onions. In particular, we consider the C20@C60, C20@C80, C20@C180, C80@C240, C60@C240 and C240@C540 double-layer carbon onions and C60@C240@C540 and C80@C240@C540 triple-layered carbon onions. We consider the following carbon force fields: Tersoff, REBO-II, AIREBO, AIREBO-M, screened versions of Tersoff and REBO-II, LCBOP-I, 2015 and 2020 versions of ReaxFF, and the machine-learning GAP force field. We show that the ReaxFF force fields give the best performance for the interaction energies of the cabon onions relative to density functional theory interaction energies obtained at the PBE0-D3/def2-TZVP level of theory. We proceed to use the ReaxFF-15 force field to explore the interaction energies in a giant ten-layered carbon onion with a C60 core and show that the interaction energy between the outer layer and the inner layers increases linearly with the number of layers in the carbon onion (with a squared correlation coefficient of R2 = 0.9996). This linear increase in the stabilization energy with each consecutive layer may have important thermodynamic consequences for describing the formation and growth of large carbon onions. ReaxFF ; Carbon fibers ; Force field (fiction) ; Fullerene ; Chemistry ; Molecular dynamics ; Density functional theory ; Interaction energy ; Chemical physics ; Computational chemistry ; Materials science ; Organic chemistry ; Molecule ; Physics ; Composite material Graphene research and applications ; Machine Learning in Materials Science ; Chemical and Physical Properties of Materials
Authors: Sheng Chen | Liping Qiu | Shaofang Sun | Junyi Yang | Qinghua Meng | Weibo Yang
Source: Advances in Civil Engineering (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Research Progress on Corrosion of Equipment and Materials in Deep‐Sea Environment The deep sea is the frontier of materials research in the 21st century. Owing to the particularity of pressure (15–120 MPa), hydrothermal temperature (90–400°C), and explosive fluid (strong H 2 S) in the deep‐sea hydrothermal field environment, the research on the corrosion mechanism of service materials in this environment under the coupling action of many harsh factors is almost blank. It has become the bottleneck of equipment and material research and development for China to explore the deep sea. This paper reviews the research progress of corrosion mechanisms of deep‐sea environmental materials at home and abroad, and forecasts the research trend and difficulties in this field, especially in the deep‐sea hydrothermal field. At the same time, it points out the urgency of the construction of harsh environment materials platform and its relevance to the discipline construction of marine college. Corrosion ; Deep sea ; Frontier ; Bottleneck ; Hydrothermal circulation ; Engineering ; Environmental science ; Earth science ; Geology ; Oceanography ; Materials science ; Archaeology ; Metallurgy ; History ; Operations management Corrosion Behavior and Inhibition ; Offshore Engineering and Technologies ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Hagen Kaemmerer | Valeriu Mereacre | A.M. Ako | Samir Mameri | C. Anson | Rodolphe Clérac | Annie K. Powell
Source: Chemistry - A European Journal (article, 2021-09-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Assisted Self‐Assembly to Target Heterometallic Mn‐Nd and Mn‐Sm SMMs: Synthesis and Magnetic Characterisation of [Mn<sub>7</sub>Ln<sub>3</sub>(O)<sub>4</sub>(OH)<sub>4</sub>(mdea)<sub>3</sub>(piv)<sub>9</sub>(NO<sub>3</sub>)<sub>3</sub>] (Ln=Nd, Sm, Eu, Gd)** In an assisted self-assembly approach starting from the [Mn<sub>6</sub> O<sub>2</sub> (piv)<sub>10</sub> (4-Me-py)<sub>2</sub> (pivH)<sub>2</sub> ] cluster a family of Mn-Ln compounds (Ln=Pr-Yb) was synthesised. The reaction of [Mn<sub>6</sub> O<sub>2</sub> (piv)<sub>10</sub> (4-Me-py)<sub>2</sub> (pivH)<sub>2</sub> ] (1) with N-methyldiethanolamine (mdeaH<sub>2</sub> ) and Ln(NO<sub>3</sub> )<sub>3</sub> ⋅ 6H<sub>2</sub> O in MeCN generally yields two main structure types: for Ln=Tb-Yb a previously reported Mn<sub>5</sub> Ln<sub>4</sub> motif is obtained, whereas for Ln=Pr-Eu a series of Mn<sub>7</sub> Ln<sub>3</sub> clusters is obtained. Within this series the Gd<sup>III</sup> analogue represents a special case because it shows both structural types as well as a third Mn<sub>2</sub> Ln<sub>2</sub> inverse butterfly motif. Variation in reaction conditions allows access to different structure types across the whole series. This prompts further studies into the reaction mechanism of this cluster assisted self-assembly approach. For the Mn<sub>7</sub> Ln<sub>3</sub> analogues reported here variable-temperature magnetic susceptibility measurements suggest that antiferromagnetic interactions between the spin carriers are dominant. Compounds incorporating Ln=Nd<sup>III</sup> (2), Sm<sup>III</sup> (3) and Gd<sup>III</sup> (5) display SMM behaviour. The slow relaxation of the magnetisation for these compounds was confirmed by ac measurements above 1.8 K. Crystallography ; Antiferromagnetism ; Cluster (spacecraft) ; Materials science ; Relaxation (psychology) ; Magnetic relaxation ; Magnetization ; Chemistry ; Condensed matter physics ; Physics ; Magnetic field Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organometallic Complex Synthesis and Catalysis
Authors: Deepak M. Mathew | Hammam Kattan | Christian Weis | Jörg Henkel | Norbert Wehn | Hussam Amrouch
Source: IEEE Access (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Longevity of Commodity DRAMs in Harsh Environments Through Thermoelectric Cooling Today, more and more commodity hardware devices are used in safety-critical applications, such as advanced driver assistance systems in automotive. These applications demand very high reliability of electronic components even in adverse environmental conditions, such as high temperatures. Ensuring the reliability of microelectronic components is a major challenge at these high temperatures. The computing systems of these applications rely on DRAMs as working memory, which are built upon bit cells that store charges in capacitors. These commodity DRAMs are optimized for cost per bit and not for high reliability. Thus, very high temperatures impose an enormous challenge for commodity DRAMs as the data retention time and reliability decrease largely, affecting the data correctness. Data correctness can be ensured up to certain temperatures by increasing the refresh rate to counterbalance the retention time reduction. However, this severely degrades the access latencies and the usable DRAM bandwidth. To overcome these limitations, we present for the first time a Thermoelectric Cooling (TEC) solution for commodity DRAMs in harsh-environments, such as automotive. Our TEC solution enables the use of commodity off-the-shelf DRAMs in safety-critical applications by reducing the temperature conditions to a range where they can operate reliably. This TEC solution is applied a posteriori to the DRAM chips without using high-cost package solutions. Thus, it maintains the low-cost targets of such devices, improves the reliability, and at the same time, counterbalances the adverse effects of increasing the refresh rate. To quantitatively evaluate the benefits of TEC on commodity DRAMs in harsh-environments, we performed system-level evaluations with several applications backed up by the measured data on commodity DRAMs. Our experimental results, using accurate multi-physics simulations that employ finite element method, demonstrate that the TEC-based cooling ensures that the maximum temperature of all DRAM chips is always below 85°C despite that the original on-chip temperature (i.e., in the absence of our TEC based cooling) goes beyond 120°C. Dram ; Computer science ; Reliability (semiconductor) ; Embedded system ; Firmware ; Reliability engineering ; Computer hardware ; Engineering Advanced Thermoelectric Materials and Devices ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: James R. Johnson | Victoria M. Harman | Catarina Franco | Emily H Emmott | Nichola Rockliffe | Yaqi Sun | Lu‐Ning Liu | Ayako Takemori | Nobuaki Takemori | Robert J. Beynon
Source: BMC Biology (article, 2021-09-08)
Field: Chemistry — Spectroscopy

Construction of à la carte QconCAT protein standards for multiplexed quantification of user-specified target proteins We refer to this approach as the ALACAT strategy as it permits à la carte design of quantification standards. ALACAT methodology is a major gain in flexibility of QconCAT implementation as it supports rapid editing and improvement of QconCATs and permits, for example, substitution of one peptide by another. Bespoke ; Biology ; Context (archaeology) ; Computational biology ; Construct (python library) ; Flexibility (engineering) ; Computer science ; Resource (disambiguation) ; Programming language ; Mathematics Advanced Proteomics Techniques and Applications ; Advanced biosensing and bioanalysis techniques ; RNA and protein synthesis mechanisms
Authors: Leen Kalash | Jason C. Cole | Royston C. B. Copley | C. Edge | Alexandru A. Moldovan | G. Sadiq | C.L. Doherty
Source: CrystEngComm (article, 2021-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

First global analysis of the GSK database of small molecule crystal structures Analysis of the molecular and structural features of the GSK crystal structure database and Cambridge Structural Database leads to improved reliability in hydrogen bond propensity models for pharmaceutical polymorphs. Molecule ; Crystal (programming language) ; Crystallography ; Chemistry ; Database ; Materials science ; Computer science ; Programming language ; Organic chemistry Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Computational Drug Discovery Methods
Authors: Ravibhai Bhola | Hasit Vaghani | Keyur Bhatt | Rizwan Ghumara | J Prausnitz | F Tavares | P Kol | J.-W Shen | A Tsuboi | T Ishikawa | R Li | L Fu | J Zhang | W Wang | X Chen | J Zhao | D Han | G He | C Wu | Z Gan | Z He | Y Bao | R Xu | H Zhao | D Tinjac | F Martnez | O Almanza | A Jouyban | W Acree | A Cruz-Gonzlez | M Vargas-Santana | C Ortiz | N Cerquera | D Delgado | K | M Kalam | A Alshamsan | M Alkholief | I Alsarra | R Ali | N Haq | M Anwer | F Shakeel | S Alvani-Alamdari | H Rezaei | E Rahimpour | S Hemmati | F Martinez | M Barzegar-Jalali | D Caviedes-Rubio | Y Parra-Pava | M Pea | S Mirheydari | A Barzegar-Jalali | Jouyban | A Apelblat | E Manzurola | H Buchowski | A Ksiazczak | S Pietrzyk | J Sha | T Ma | R Zhao | P Zhang | R Sun | G Jiang | Y Wan | H He | X Yao | Y Li | T Li | B Ren | Z Huang | X Hu | R Zhang | Z Cao | Y Wang | L Li
Source: Biointerface Research in Applied Chemistry (review, 2021-08-15)
Field: Materials Science — Materials Chemistry

Drug Solubility and Dissolution Thermodynamic Approach in Various Solvents at Different Temperatures: A Review In chemical science, pharmaceutical, food science, petrochemicals, and material science, the solubility parameter is one of the most important factors. The studies of solubility and thermodynamics properties are directly used in crystallization-recrystallization, purification of yields, low toxicity of solvent or green solvent, modification, and many more. The experimental mole fraction solubility of compounds may be determined by various methods such as static gravity, laser dynamic, isothermal equilibrium, shake flask, and a number of other ways. The present review is focusing on the shake flask method. Further, the experimental mole fraction solubility was correlated with a theoretical model such as the Appellate and Buchowski equations. With the help of model correlation such as the Relative Average Deviation (RAD), Absolute Relative Deviation (ARD), and Root Mean Square Deviation (RMSD) for prediction of the best model fitting in theoretical approach. The Van't Hoff equation is most effective in the prediction of the dissolution thermodynamic factors such as ∆H°(mixing enthalpy change), ∆G°(mixing Gibbs energy change), and ∆S°(mixing entropy change). It had been given consequence details about endothermic or exothermic and entropy drive, which was directly applied in industrial production and purification of the drug. Solubility ; Thermodynamics ; Mole fraction ; Enthalpy ; Chemistry ; Dissolution ; Gibbs free energy ; Hildebrand solubility parameter ; Isothermal process ; Endothermic process ; Solvent ; Crystallization ; Organic chemistry ; Physical chemistry ; Adsorption Crystallization and Solubility Studies ; Field-Flow Fractionation Techniques ; Chemical Thermodynamics and Molecular Structure
Authors: Maria Frizzarin | Antonio Bevilacqua | Bhaskar Dhariyal | Katarina Domijan | Federico Ferraccioli | Elena Hayes | Georgiana Ifrim | Agnieszka Konkolewska | Thach Le Nguyen | Uche Mbaka | Giovanna Ranzato | Ashish Singh | Marco Stefanucci | Alessandro Casa
Source: arXiv (Cornell University) (article, 2021-01-01)
Field: Chemistry — Analytical Chemistry

Mid infrared spectroscopy and milk quality traits: A data analysis competition at the "International Workshop on Spectroscopy and Chemometrics 2021" A chemometric data analysis challenge has been arranged during the first edition of the "International Workshop on Spectroscopy and Chemometrics", organized by the Vistamilk SFI Research Centre and held online in April 2021. The aim of the competition was to build a calibration model in order to predict milk quality traits exploiting the information contained in mid-infrared spectra only. Three different traits have been provided, presenting heterogeneous degrees of prediction complexity thus possibly requiring trait-specific modelling choices. In this paper the different approaches adopted by the participants are outlined and the insights obtained from the analyses are critically discussed. Chemometrics ; Spectroscopy ; Quality (philosophy) ; Infrared spectroscopy ; Competition (biology) ; Analytical Chemistry (journal) ; Chemistry ; Chromatography ; Biology ; Physics ; Organic chemistry ; Ecology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Seunghwa Yang
Source: Sensors (article, 2021-04-08)
Field: Materials Science — Materials Chemistry

Understanding Covalent Grafting of Nanotubes onto Polymer Nanocomposites: Molecular Dynamics Simulation Study Here, we systematically interrogate the effects of grafting single-walled (SWNT) and multi-walled carbon nanotubes (MWNT) to polymer matrices by using molecular dynamics (MD) simulations. We specifically investigate key material properties that include interfacial load transfer, alteration of nanotube properties, and dispersion of nanotubes in the polymer matrix. Simulations are conducted on a periodic unit cell model of the nanocomposite with a straight carbon nanotube and an amorphous polyethylene terephthalate (PET) matrix. For each type of nanotube, either 0%, 1.55%, or 3.1% of the carbon atoms in the outermost nanotubes are covalently grafted onto the carbon atoms of the PET matrix. Stress-strain curves and the elastic moduli of nanotubes and nanocomposites are determined based on the density of covalent grafting. Covalent grafting promotes two rivalling effects with respect to altering nanotube properties, and improvements in interfacial load transfer in the nanocomposites are clearly observed. The enhanced interface enables external loads applied to the nanocomposites to be efficiently transferred to the grafted nanotubes. Covalent functionalization of the nanotube surface with PET molecules can alter the solubility of nanotubes and improve dispersibility. Finally, we discuss the current limitations and challenges in using molecular modelling strategies to accurately predict properties on the nanotube and polymers systems studied here. Carbon nanotube ; Materials science ; Nanocomposite ; Nanotube ; Polymer ; Molecular dynamics ; Covalent bond ; Grafting ; Polymer nanocomposite ; Nanotechnology ; Surface modification ; Composite material ; Chemical engineering ; Computational chemistry ; Organic chemistry ; Chemistry Carbon Nanotubes in Composites ; Nanotechnology research and applications ; Graphene research and applications