jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Matthew J. Burn | Paul L. A. Popelier
Source: The Journal of Chemical Physics (article, 2020-08-04)
Field: Materials Science — Materials Chemistry

Creating Gaussian process regression models for molecular simulations using adaptive sampling FFLUX is a new force field that combines the accuracy of quantum mechanics with the speed of force fields, without any link to the architecture of classical force fields. This force field is atom-focused and adopts the parameter-free topological atom from Quantum Chemical Topology (QCT). FFLUX uses Gaussian process regression (also known as kriging) models to make predictions of atomic properties, which in this work are atomic energies according to QCT's interacting quantum atom approach. Here, we report the adaptive sampling technique maximum expected prediction error to create data-compact, efficient, and accurate kriging models (sub-kJ mol<sup>-1</sup> for water, ammonia, methane, and methanol and sub-kcal mol<sup>-1</sup> for N-methylacetamide). The models cope with large molecular distortions and are ready for use in molecular simulation. A brand new press-one-button Python pipeline, called ICHOR, carries out the training. Kriging ; Force field (fiction) ; Gaussian process ; Gaussian ; Computer science ; Sampling (signal processing) ; Atom (system on chip) ; Statistical physics ; Quantum ; Algorithm ; Physics ; Quantum mechanics ; Machine learning ; Artificial intelligence Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Shiqian Hu | Shenghong Ju | Cheng Shao | Jiaqi Guo | Bin Xu | Masato Ohnishi | Junichiro Shiomi
Source: Materials Today Physics (article, 2020-11-27)
Field: Materials Science — Materials Chemistry

Ultimate impedance of coherent heat conduction in van der Waals graphene-MoS2 heterostructures Graphene ; Phonon ; Materials science ; Heterojunction ; Stacking ; Condensed matter physics ; Thermal conductivity ; van der Waals force ; Thermal conduction ; Nanotechnology ; Optoelectronics ; Physics ; Quantum mechanics ; Composite material Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Graphene research and applications
Authors: Gabriella Meloni | Omar Tricinci | Andrea Degl’Innocenti | Barbara Mazzolai
Source: Scientific Reports (article, 2020-09-23)
Field: Materials Science — Surfaces, Coatings and Films

A protein-coated micro-sucker patch inspired by octopus for adhesion in wet conditions In medical robotics, micromanipulation becomes particularly challenging in the presence of blood and secretions. Nature offers many examples of adhesion strategies, which can be divided into two macro-categories: morphological adjustments and chemical adaptations. This paper analyzes how two successful specializations from different marine animals can converge into a single biomedical device usable in moist environments. Taking inspiration from the morphology of the octopus sucker and the chemistry of mussel secretions, we developed a protein-coated octopus-inspired micro-sucker device that retains in moist conditions about half of the adhesion it shows in dry environments. From a robotic perspective, this study emphasizes the advantages of taking inspiration from specialized natural solutions to optimize standard robotic designs. Sucker ; octopus (software) ; USable ; Adhesion ; Computer science ; Artificial intelligence ; Robotics ; Nanotechnology ; Robot ; Biology ; Anatomy ; Materials science ; Chemistry ; Multimedia Polymer Surface Interaction Studies ; Adhesion, Friction, and Surface Interactions ; Cephalopods and Marine Biology
Authors: Rachel Creighton | Joseph Phan | Kim A. Woodrow
Source: Scientific Reports (article, 2020-05-14)
Field: Materials Science — Biomaterials

In situ 3D-patterning of electrospun fibers using two-layer composite materials Polymeric electrospun nanofibers have extensive applications in filtration, sensing, drug delivery, and tissue engineering that often require the fibers to be patterned or integrated with a larger device. Here, we describe a highly versatile in situ strategy for three-dimensional electrospun fiber patterning using collectors with an insulative surface layer and conductive recessed patterns. We show that two-layer collectors with pattern dimensions down to 100-micrometers are easily fabricated using available laboratory equipment. We use finite element method simulation and experimental validation to demonstrate that the fiber patterning strategy is effective for a variety of pattern dimensions and fiber materials. Finally, the potential for this strategy to enable new applications of electrospun fibers is demonstrated by incorporating electrospun fibers into dissolving microneedles for the first time. These studies provide a framework for the adaptation of this fiber patterning strategy to many different applications of electrospun fibers. Materials science ; Nanofiber ; Electrospinning ; Layer (electronics) ; Fiber ; Nanotechnology ; Composite number ; In situ ; Layer by layer ; Filtration (mathematics) ; Composite material ; Polymer Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Electrohydrodynamics and Fluid Dynamics
Authors: Zhaoqiang Zhang | Qi Ding | Jiyu Cui | Xili Cui | Huabin Xing
Source: Small (article, 2020-11-17)
Field: Chemistry — Inorganic Chemistry

Fine‐Tuning Pore Dimension in Hybrid Ultramicroporous Materials Boosting Simultaneous Trapping of Trace Alkynes from Alkenes Removing trace amounts of alkynes from alkenes is one of the most critical and challenging steps to produce high-purity alkenes, the fundamental raw materials in petrochemical industry. Selective hydrogenation using noble metal catalysts under harsh conditions can convert trace alkynes to alkenes, but suffers from limited selectivity, over-hydrogenation, and energy-intensive consumption. Herein, the simultaneously adsorptive removal of trace propyne (C<sub>3</sub> H<sub>4</sub> ) and acetylene (C<sub>2</sub> H<sub>2</sub> ) from quaternary C<sub>2</sub> H<sub>2</sub> /C<sub>2</sub> H<sub>4</sub> /C<sub>3</sub> H<sub>4</sub> /C<sub>3</sub> H<sub>6</sub> mixture is reported for the first time using an anion-pillared hybrid ultramicroporous material ZU-16-Co (or TIFSIX-3-Co) by finely tuning the pore dimensions and introducing different binding sites to match the shape of alkynes. ZU-16-Co with contracted aperture size and judiciously extended cell dimension simultaneously exhibits superior trapping capacity for propyne under low concentration (2.45 mmol g<sup>-1</sup> at 5000 ppm) and surprisingly high C<sub>2</sub> H<sub>2</sub> uptake (4.18 and 1.4 mmol g<sup>-1</sup> at 1.0 and 0.01 bar, respectively) through synergistic host-guest and guest-guest interactions. Importantly, the ability of ZU-16-Co to capture trace alkynes (C<sub>2</sub> H<sub>2</sub> and C<sub>3</sub> H<sub>4</sub> ) in one step is confirmed by breakthrough experiments for quaternary C<sub>3</sub> H<sub>4</sub> /C<sub>2</sub> H<sub>2</sub> /C<sub>3</sub> H<sub>6</sub> /C<sub>2</sub> H<sub>4</sub> mixtures, presenting ZU-16-Co as a promising material for alkyne trapping. Propyne ; Alkyne ; Acetylene ; Materials science ; Selectivity ; Petrochemical ; Catalysis ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Nanocluster Synthesis and Applications
Authors: Shuang Xu | Wen‐Cui Li | Cheng‐Tong Wang | Lei Tang | Guang‐Ping Hao | An‐Hui Lu
Source: Angewandte Chemie (article, 2020-12-18)
Field: Chemistry — Inorganic Chemistry

Self‐Pillared Ultramicroporous Carbon Nanoplates for Selective Separation of CH<sub>4</sub>/N<sub>2</sub> Abstract There is growing evidence that pillaring up a densely packed ultramicroporous two‐dimensional (2D) structure is an effective strategy to reduce their internal diffusion. Reliable pillaring paradigms, however, is rather challenging. Here we report a one‐pot multi‐component sequential assembly method for the preparation of a new self‐pillared 2D polymer and ultramicroporous carbon with integrated surface protrusions. The molecular level pillaring process is surprisingly fast, that is, in 10 min. The thickness of nanoplate edge and the density (roughness), angle as well as height of protrusions can be precisely tuned. Exemplified in coal bed methane purification/separation, this unique pillared 2D carbons exhibit a CH 4 /N 2 selectivity up to 24 at a low CH 4 partial pressure and two orders of magnitude faster CH 4 diffusion kinetics than the commercial carbon molecular sieves. This solution synthesis methodology is generalizable for creation and fine tuning of pillared 2D heterostructures. Molecular sieve ; Chemical engineering ; Carbon fibers ; Selectivity ; Materials science ; Diffusion ; Methane ; Heterojunction ; Nanotechnology ; Catalysis ; Chemistry ; Organic chemistry ; Composite number ; Optoelectronics ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Zeolite Catalysis and Synthesis
Authors: Umesh Pratap Pandey | Pakkirisamy Thilagar
Source: Advanced Optical Materials (article, 2020-05-04)
Field: Materials Science — Materials Chemistry

External Stimuli Responsive Bis(anthryl)borylaniline AIEgens for Viscosity and Temperature Sensing: The Game of Molecular Flexibility Abstract External stimuli‐responsive luminogens have attracted a lot of attention in the recent years owing to their potential applications in various fields such as sensing, bio‐probes, and optical devices. In this work, the design and synthesis of a new class of external stimuli‐responsive anthracene based fluorescent bis‐(anthryl)boryl anilines 1 and 2 are disclosed. The electronic and optical properties of these compounds are fine‐tuned by varying the amine donor strength. Using steady‐state and time‐resolved photoluminescnece studies in both solution and condensed state together with computational studies (both ground and excited state), it is established that both 1 and 2 exhibit molecular motion dependent emission characteristics. Owing to their molecular conformational flexibility and inherent charge transfer characteristics, 1 and 2 show intriguing optical features such as aggregation induced emission enhancement, viscochromism, temperature sensing, and mechanoluminescence as compared to structurally rigid tris(9‐anthryl)boron without amine donor moieties. These unique properties of 1 and 2 are utilized for detecting local viscosity and temperature sensing over a wide range from 190–300 K. Compound 2 emits pure white light ((Commission internationale de l'éclairage) CIE 0.33, 0.33) at 250 K. Materials science ; Fluorescence ; Anthracene ; Excited state ; Photochemistry ; Viscosity ; Flexibility (engineering) ; Ground state ; Chemical physics ; Optoelectronics ; Atomic physics ; Chemistry ; Optics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organoboron and organosilicon chemistry
Authors: Qiuhong Bai | Yehua Shen | Taka‐Aki Asoh | Cong Li | Yong Dan | Hiroshi Uyama
Source: Nanoscale (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Controlled preparation of interconnected 3D hierarchical porous carbons from bacterial cellulose-based composite monoliths for supercapacitors The controlled design and synthesis of porous carbons with anticipated microstructures and morphologies, and a high specific surface area (SSA) have been focused on for supercapacitor development. Here, hierarchical porous carbons (HPCs) with an interconnected three-dimensional morphology derived from a natural-based bacterial cellulose (BC) composite have been successfully prepared by thermally induced phase separation of poly(ethylene-co-vinyl alcohol) (EVOH) and subsequent carbonization/activation. The SSA and porous architectures can be controlled by fine-tuning the preparation conditions such as the precursor morphology and structure, activator dosage and activation temperature, and the relationships between the super-capacitive properties and the SSA and pore size distribution have been further investigated. The obtained porous carbon material possesses a hierarchical porous structure with moderate micropores, favorable mesopores, interconnected macropores, a high SSA of 2161 m<sup>2</sup> g<sup>-1</sup> and a maximum oxygen-dopant content of 9.99%, enabling an increase in the active materials utilization efficiency and wettability. Due to the synergistic effects of these features, the obtained porous carbon electrode used in a supercapacitor shows a high specific capacitance of 420 F g<sup>-1</sup> at 0.5 A g<sup>-1</sup>, excellent rate performance with 75% capacitance retention at 20 A g<sup>-1</sup>, and good cycling stability with ∼96.1% retention even after 10 000 continuous charge-discharge cycles at 5 A g<sup>-1</sup>. Additionally, the assembled supercapacitor based on porous carbon displays a moderate energy density of 20 W h kg<sup>-1</sup>. The good electrochemical performance and facile effective synthesis of bio-derived carbon materials with tunable porous structures indicate promising applications in supercapacitors. Supercapacitor ; Monolith ; Materials science ; Composite number ; Bacterial cellulose ; Porosity ; Capacitance ; Chemical engineering ; Cellulose ; Solvent ; Morphology (biology) ; Nanotechnology ; Composite material ; Chemistry ; Catalysis ; Organic chemistry ; Electrode Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Electrospun Nanofibers in Biomedical Applications
Authors: Dinara S. Shapenova | Alexei A. Shiryaev | Michael Bolte | Mercedes Kukułka | Dariusz W. Szczepanik | James Hooper | Maria G. Babashkina | Ghodrat Mahmoudi | Mariusz P. Mitoraj | Damir A. Safin
Source: Chemistry - A European Journal (article, 2020-05-19)
Field: Materials Science — Materials Chemistry

Resonance Assisted Hydrogen Bonding Phenomenon Unveiled through Both Experiments and Theory: A New Family of Ethyl N‐Salicylideneglycinate Dyes Extensive experimental and theoretical investigations are reported on the nature of resonance-assisted hydrogen bonding phenomenon (RAHB) and its influence on photophysical properties of the newly designed dyes differing in donor-acceptor properties, namely ethyl N-salicylideneglycinate (1), ethyl N-(5-methoxysalicylidene)glycinate (2), ethyl N-(5-bromosalicylidene)glycinate (3) and ethyl N-(5-nitrosalicylidene)glycinate (4). All compounds are thermochromic in the solid state and they contain a typical intramolecular O-H⋅⋅⋅N hydrogen bond formed between the hydroxyl hydrogen atom and the imine nitrogen atom, yielding the enol form in the solid state. It is unveiled, that the magnitude of RAHB effect fine tunes the strength of the O-H⋅⋅⋅N bonding and accordingly the relative populations of the enol, cis-keto and trans-keto forms leading to variation of the photophysical properties of 1-4. It is determined, that the electron-withdrawing NO<sub>2</sub> in 4 amplifies the most RAHB effect causing the breaking of the O-H⋅⋅⋅N hydrogen bond and accordingly formation of the dominant cis-keto isomer in both the solid state and EtOH. To this end, the UV/Vis spectra of 1-3 in EtOH revealed the exclusive presence of the enol form, while the prevalent contribution of the cis-keto form was found for 4. Furthermore, only compound 4 is emissive in the solid state in ambient condition due to dual emission arising from the cis-keto* and trans-keto* forms, while 2 was found to be highly emissive in EtOH. It is revealed qualitatively and quantitatively, based on the ETS-NOCV charge and energy decomposition scheme and the EDDB population-based method, that RAHB is strongly a non-local phenomenon based on electrons pumping or sucking through both the π- and σ-channels, which accordingly exerts chemical bonding changes at both the phenyl ring and predominantly a distant O-H⋅⋅⋅N area. Hydrogen bond ; Chemistry ; Intramolecular force ; Enol ; Imine ; Hydrogen atom ; Photochemistry ; Resonance (particle physics) ; Acceptor ; Hydrogen ; Atom (system on chip) ; Thermochromism ; Medicinal chemistry ; Crystallography ; Stereochemistry ; Molecule ; Organic chemistry ; Alkyl ; Catalysis Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies ; Photopolymerization techniques and applications
Authors: Junfeng Li | Chenxi Hou | Chao Huang | Shanqi Xu | Xuelei Peng | Qi Qi | Wen‐Yong Lai | Wei Huang
Source: Research (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Boosting Circularly Polarized Luminescence of Organic Conjugated Systems <i>via</i> Twisted Intramolecular Charge Transfer Realizing a high luminescence dissymmetry factor (<i>g</i> <sub>lum</sub>) is a paramount yet challenging issue in the research field of circularly polarized luminescence (CPL). Here, we reported a novel set of organic conjugated systems with twisted intramolecular charge transfer (TICT) characteristics based on conjugated <i>o</i>-carborane-binaphthyl dyads composing of binaphthyl units as chiral electron donors and <i>o</i>-carborane units as achiral electron acceptors, demonstrating intense CPL with large <i>g</i> <sub>lum</sub> values. Interestingly, single-crystalline <i>o</i>-1 exhibited a high-level brightness and a large <i>g</i> <sub>lum</sub> factor as high as +0.13, whereas single-crystalline <i>o</i>-2 processed a relatively low brightness with a decreased <i>g</i> <sub>lum</sub> value to -0.04. The significant diversity of CPL-active properties was triggered by the selective introduction of <i>o</i>-carborane units onto the binaphthyl units. Benefiting from the large magnetic dipole transition moments in TICT states, the CPL activity of TICT <i>o</i>-carborane-based materials exhibited amplified circular polarization. This study provides an efficient molecular engineering strategy for the rational design and development of highly efficient CPL-active materials. Intramolecular force ; Luminescence ; Conjugated system ; Materials science ; Crystallography ; Chemistry ; Photochemistry ; Stereochemistry ; Optoelectronics ; Organic chemistry Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Organic Light-Emitting Diodes Research
Authors: Kae Hwan Sim | Lillian Chia-Yi Liu | Hwee Tong Tan | Kelly Tan | Daniel Ng | Wei Zhang | Yuansheng Yang | Stephen Tate | Xuezhi Bi
Source: Scientific Data (article, 2020-08-11)
Field: Chemistry — Spectroscopy

A comprehensive CHO SWATH-MS spectral library for robust quantitative profiling of 10,000 proteins Sequential window acquisition of all theoretical fragment-ion spectra (SWATH) is a data-independent acquisition (DIA) strategy that requires a specific spectral library to generate unbiased and consistent quantitative data matrices of all peptides. SWATH-MS is a promising approach for in-depth proteomic profiling of Chinese hamster Ovary (CHO) cell lines, improving mechanistic understanding of process optimization, and real-time monitoring of process parameters in biologics R&D and manufacturing. However, no spectral library for CHO cells is publicly available. Here we present a comprehensive CHO global spectral library to measure the abundance of more than 10,000 proteins consisting of 199,102 identified peptides from a CHO-K1 cell proteome. The robustness, accuracy and consistency of the spectral library were validated for high confidence in protein identification and reproducible quantification in different CHO-derived cell lines, instrumental setups and downstream processing samples. The availability of a comprehensive SWATH CHO global spectral library will facilitate detailed characterization of upstream and downstream processes, as well as quality by design (QbD) in biomanufacturing. The data have been deposited to ProteomeXchange (PXD016047). Chinese hamster ovary cell ; Computer science ; Profiling (computer programming) ; Proteome ; Computational biology ; Data acquisition ; Downstream (manufacturing) ; Biological system ; Chemistry ; Biology ; Cell culture ; Bioinformatics ; Engineering Advanced Proteomics Techniques and Applications ; Viral Infectious Diseases and Gene Expression in Insects ; Identification and Quantification in Food
Authors: Mahdi Rad | Alexandre Viardin | Georg J. Schmitz | Markus Apel
Source: Computational Materials Science (article, 2020-04-22)
Field: Materials Science — Materials Chemistry

Theory-training deep neural networks for an alloy solidification benchmark problem Benchmark (surveying) ; Artificial neural network ; Computer science ; Field (mathematics) ; Deep learning ; Artificial intelligence ; Boundary (topology) ; Training (meteorology) ; Deep neural networks ; Boundary value problem ; Machine learning ; Mathematical optimization ; Algorithm ; Theoretical computer science ; Mathematics ; Geology ; Physics ; Mathematical analysis Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals ; Non-Destructive Testing Techniques
Authors: Stefan Heinen | Max Schwilk | Guido Falk von Rudorff | O Anatole von Lilienfeld
Source: Machine Learning Science and Technology (article, 2020-03-18)
Field: Materials Science — Materials Chemistry

Machine learning the computational cost of quantum chemistry Abstract Computational quantum mechanics based molecular and materials design campaigns consume increasingly more high-performance computer resources, making improved job scheduling efficiency desirable in order to reduce carbon footprint or wasteful spending. We introduce quantum machine learning (QML) models of the computational cost of common quantum chemistry tasks. For 2D nonlinear toy systems, single point, geometry optimization, and transition state calculations the out of sample prediction error of QML models of wall times decays systematically with training set size. We present numerical evidence for a toy system containing two functions and three commonly used optimizer and for thousands of organic molecular systems including closed and open shell equilibrium structures, as well as transition states. Levels of electronic structure theory considered include B3LYP/def2-TZVP, MP2/6-311G(d), local CCSD(T)/VTZ-F12, CASSCF/VDZ-F12, and MRCISD+Q-F12/VDZ-F12. In comparison to conventional indiscriminate job treatment, QML based wall time predictions significantly improve job scheduling efficiency for all tasks after training on just thousands of molecules. Resulting reductions in CPU time overhead range from 10% to 90%. Scheduling (production processes) ; Quantum ; Quantum computer ; Overhead (engineering) ; Set (abstract data type) ; Quantum machine learning ; Nonlinear system ; Quantum chemistry Machine Learning in Materials Science ; Quantum Computing Algorithms and Architecture ; Advanced Physical and Chemical Molecular Interactions