jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Emmanuel Ren | François‐Xavier Coudert
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Rapid adsorption enthalpy surface sampling (RAESS) to characterize nanoporous materials Molecular adsorption in nanoporous materials has many large-scale industrial applications ranging from separation to storage. To design the best materials, computational simulations are key to guiding the experimentation and engineering processes. Because nanoporous materials exist in a plethora of forms, we need to speed up the existing simulation tools to be able to screen databases of hundreds of thousands of structures. Here, we describe a new algorithm that quickly calculates adsorption enthalpies by sampling the surface of the material instead of the whole porous space. This surface sampling has been tested on the CoRE MOF 2019 database and has been proven to be more than 2 orders of magnitude faster than the gold standard method (Widom insertion), with an acceptable level of error on an enthalpy value of 0.34 kJ mol<sup>-1</sup>, and is therefore proposed as a valuable addition to the high-throughput screening toolbox. Nanoporous ; Toolbox ; Adsorption ; Sampling (signal processing) ; Enthalpy ; Computer science ; Porosity ; Materials science ; Process engineering ; Nanotechnology ; Computational science ; Thermodynamics ; Chemistry ; Physical chemistry ; Physics ; Engineering Catalytic Processes in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science
Authors: Othman Hamad | Rebaz Obaıd Kareem | Omer Kaygılı
Source: Journal of Physical Chemistry and Functional Materials (article, 2023-06-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Density Function Theory Study of the Physicochemical Characteristics of 2-nitrophenol 2-Nitrophenol (2-NP) is utilized in the production of bio-refractory organic compounds, and petrochemicals, and in the synthesis of many drugs and weed killers. The chemical structure of 2-NP is C6H5NO3. The structure of 2-NP is important as the nitro group (NO2. In this present investigation, the Gaussian 5.0 program was used to compute the difference in energy level that exists between the HOMO and LUMO states of the BGs.This information was then used to optimize the shape of the 2-NP structures using DFT methods. The 3-21G/B3LYP base set has a minimum value for the BG energy of 3.48 eV. This is the minimum value that can be achieved. The DOS for 2-NP was measured to have its maximum possible value of 2.23 ev/atom. According to the results of the IR, and Raman spectrum, the C-H stretching vibration peak for 2-NP was found to be between 3208.96 cm-1 and 3243.76 cm-1. The maximum excitation energy was analyzed at a wavelength of 382.1 nm, and the oscillator strength was determined at 0.0537 UV Spectroscopy. In the potential energy map (PE), the colors are changed from blue to red in the range of -4.442e-2 to 4.442e-2. Chemistry ; Atom (system on chip) ; Raman spectroscopy ; Gaussian ; Density functional theory ; Analytical Chemistry (journal) ; Computational chemistry ; Atomic physics ; Molecular physics ; Physics ; Quantum mechanics ; Organic chemistry Nonlinear Optical Materials Research ; Fullerene Chemistry and Applications ; Inorganic and Organometallic Chemistry
Authors: Muhammad Tariq Aziz | Syed Ali Raza Naqvi | Muhammad Ramzan Saeed Ashraf Janjua | Manawwer Alam | Waqas Amber Gill
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods Molecular hydrogen (H<sub>2</sub>) adsorption plays a crucial role in numerous applications, including hydrogen storage and purification processes. Understanding the interaction of H<sub>2</sub> with porous materials is essential for designing efficient adsorption systems. In this study, we investigate H<sub>2</sub> adsorption on CHA-zeolite using a combination of density functional theory (DFT) and force field-based molecular dynamics (MD) simulations. Firstly, we employ DFT calculations to explore the energetic properties and adsorption sites of H<sub>2</sub> on the CHA-zeolite framework. The electronic structure and binding energies of H<sub>2</sub> in various adsorption configurations are analyzed, providing valuable insights into the nature of the adsorption process. Subsequently, force field methods are employed to perform extensive MD simulations, allowing us to study the dynamic behavior of H<sub>2</sub> molecules adsorbed on the CHA-zeolite surface. The trajectory analysis provides information on the diffusion mechanisms and mobility of H<sub>2</sub> within the porous structure, shedding light on the transport properties of the adsorbed gas. Furthermore, the combination of DFT and MD results enables us to validate and refine the force field parameters used in simulations, improving the accuracy of the model, and enhancing our understanding of the H<sub>2</sub>-CHA interactions. Our comprehensive investigation into molecular hydrogen adsorption on CHA-zeolite using density functional theory and molecular dynamics simulations yields valuable insights into the fundamental aspects of the adsorption process. These findings contribute to the development of advanced hydrogen storage and separation technologies, paving the way for efficient and sustainable energy applications. Adsorption ; Zeolite ; Molecular dynamics ; Force field (fiction) ; Density functional theory ; Molecule ; Hydrogen ; Interaction energy ; Hydrogen storage ; Chemistry ; Nanotechnology ; Materials science ; Chemical physics ; Computational chemistry ; Physical chemistry ; Catalysis ; Computer science ; Organic chemistry Hydrogen Storage and Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Chemical Physics Studies
Authors: Steven A. Policastro | Rachel M. Anderson | Carlos M. Hangarter | Attilio Arcari | Erick B. Iezzi
Source: Coatings (article, 2023-07-22)
Field: Chemistry — Electrochemistry

Incorporating Physics-Based Models into Equivalent Circuit Analysis of EIS Data from Organic Coatings Electrochemical impedance spectroscopy (EIS) is a widely used method for monitoring coatings because it can be done in situ and causes little damage to the coating. However, interpreting the impedance data from coatings in order to determine the state of the coating and its protective abilities is challenging. A modified version of the rapid electrochemical assessment of paint (REAP) equivalent circuit is developed here, along with a method to calculate the impedance of a circuit using matrix algebra. This new equivalent circuit and the calculation method are used to analyze EIS data obtained from a two-layer commercial organic coating system immersed in NaCl solutions with different concentrations and at different temperatures. The matrix calculation method is validated by comparing results obtained from commercial analysis software to this method for two different equivalent circuits, and the parameter values are nearly equal. Physics-based models of the equivalent circuit elements are derived and used to obtain both initial estimates for the regressions and physics-based constraints on the model parameters. These models are integrated into the regression procedure, and the corrected Akaike information criterion (AICc) is used to compare fits between the new circuit and classic equivalent circuits. The AICc values indicate the new circuit results in better fits than classic equivalent circuits used for coatings analysis. Equivalent circuit ; Impedance parameters ; Electrical impedance ; Electronic circuit ; Akaike information criterion ; Dielectric spectroscopy ; Coating ; Matrix (chemical analysis) ; Biological system ; Materials science ; Electronic engineering ; Computer science ; Algorithm ; Mathematics ; Engineering ; Physics ; Electrochemistry ; Electrical engineering ; Nanotechnology ; Composite material ; Statistics ; Electrode ; Voltage Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Corrosion Behavior and Inhibition
Authors: Gerliz M. Gutiérrez-Finol | Silvia Giménez‐Santamarina | Ziqi Hu | Lorena E. Rosaleny | Salvador Cardona‐Serra | Alejandro Gaita‐Ariño
Source: npj Computational Materials (article, 2023-10-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Lanthanide molecular nanomagnets as probabilistic bits Abstract Over the decades, the spin dynamics of a large set of lanthanide complexes have been explored. Lanthanide-based molecular nanomagnets are bistable spin systems, generally conceptualised as classical bits, but many lanthanide complexes have also been presented as candidate quantum bits (qubits). Here, we offer a third alternative and model them as probabilistic bits (p-bits), where their stochastic behaviour constitutes a computational resource instead of a limitation. Employing an ad-hoc modelling tool for molecular spin p-bits and molecular nanomagnets, we simulate a minimal p-bit network under realistic conditions. Finally, we go back to a recently published dataset and screen the best lanthanide complexes for p-bit behaviour, lay out the performance of the different lanthanide ions and chemical families and offer some chemical design considerations. Lanthanide ; Probabilistic logic ; Nanomagnet ; Qubit ; Bistability ; Computer science ; Quantum ; Spin (aerodynamics) ; Molecular dynamics ; Chemistry ; Nanotechnology ; Ion ; Algorithm ; Theoretical computer science ; Materials science ; Physics ; Quantum mechanics ; Computational chemistry ; Artificial intelligence ; Thermodynamics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Kumar Saumya | Susmita Naskar | T. Mukhopadhyay
Source: Nano Futures (article, 2023-08-15)
Field: Materials Science — Materials Chemistry

‘Magic’ of twisted multi-layered graphene and 2D nano-heterostructures Abstract Two-dimensional materials with a single or few layers are exciting nano-scale materials that exhibit unprecedented multi-functional properties including optical, electronic, thermal, chemical and mechanical characteristics. A single layer of different 2D materials or a few layers of the same material may not always have the desired application-specific properties to an optimal level. In this context, a new trend has started gaining prominence lately to develop engineered nano-heterostructures by algorithmically stacking multiple layers of single or different 2D materials, wherein each layer could further have individual twisting angles. The enormous possibilities of forming heterostructures through combining a large number of 2D materials with different numbers, stacking sequences and twisting angles have expanded the scope of nano-scale design well beyond considering only a 2D material mono-layer with a specific set of given properties. Magic angle twisted bilayer graphene (BLG), a functional variant of van der Waals heterostructures, has created a buzz recently since it achieves unconventional superconductivity and Mott insulation at around 1.1 ∘ twist angle. These findings have ignited the interest of researchers to explore a whole new family of 2D heterostructures by introducing twists between layers to tune and enhance various multi-physical properties individually as well as their weighted compound goals. Here we aim to abridge outcomes of the relevant literature concerning twist-dependent physical properties of BLG and other multi-layered heterostructures, and subsequently highlight their broad-spectrum potential in critical engineering applications. The evolving trends and challenges have been critically analysed along with insightful perspectives on the potential direction of future research. Heterojunction ; Stacking ; Materials science ; Graphene ; Nanotechnology ; Context (archaeology) ; Nano- ; Optoelectronics ; Physics ; Composite material Graphene research and applications ; 2D Materials and Applications ; MXene and MAX Phase Materials
Authors: Danil W. Boukhvalov | V. Yu. Osipov | Benjamin T. Hogan | Anna Baldycheva
Source: Discover Nano (article, 2023-01-31)
Field: Materials Science — Materials Chemistry

A comprehensive model of nitrogen-free ordered carbon quantum dots We propose and demonstrate a novel range of models to accurately determine the optical properties of nitrogen-free carbon quantum dots (CQDs) with ordered graphene layered structures. We confirm the results of our models against the full range of experimental results for CQDs available from an extensive review of the literature. The models can be equally applied to CQDs with varied sizes and with different oxygen contents in the basal planes of the constituent graphenic sheets. We demonstrate that the experimentally observed blue fluorescent emission of nitrogen-free CQDs can be associated with either small oxidised areas on the periphery of the graphenic sheets, or with sub-nanometre non-functionalised islands of sp<sup>2</sup>-hybridised carbon with high symmetry confined in the centres of oxidised graphene sheets. Larger and/or less symmetric non-functionalised regions in the centre of functionalised graphene sheet are found to be sources of green and even red fluorescent emission from nitrogen-free CQDs. We also demonstrate an approach to simplify the modelling of the discussed sp<sup>2</sup>-islands by substitution with equivalent strained polycyclic aromatic hydrocarbons. Additionally, we show that the bandgaps (and photoluminescence) of CQDs are not dependent on either out-of-plane corrugation of the graphene sheet or the spacing between sp<sup>2</sup>-islands. Advantageously, our proposed models show that there is no need to involve light-emitting polycyclic aromatic molecules (nanographenes) with arbitrary structures grafted to the particle periphery to explain the plethora of optical phenomena observed for CQDs across the full range of experimental works. Graphene ; Carbon fibers ; Fluorescence ; Photoluminescence ; Materials science ; Nitrogen ; Basal plane ; Nanometre ; Range (aeronautics) ; Chemical physics ; Nanotechnology ; Molecule ; Quantum dot ; Chemistry ; Optoelectronics ; Composite material ; Crystallography ; Optics ; Organic chemistry ; Physics ; Composite number Carbon and Quantum Dots Applications ; Graphene research and applications ; Luminescence and Fluorescent Materials
Authors: Qining Ke | Junchen Bai | Ge Zhang | Jiacheng Zhang | Mingshu Yang
Source: Polymers (article, 2023-04-27)
Field: Materials Science — Polymers and Plastics

Simultaneously Enhancing the Flame Retardancy, Water Resistance, and Mechanical Properties of Flame-Retardant Polypropylene via a Linear Vinyl Polysiloxane-Coated Ammonium Polyphosphate It is challenging to improve the water resistance, flame retardancy, mechanical performance, and balance of halogen-free flame-retardant polypropylene (PP) composites. For this purpose, a linear vinyl polysiloxane (PD) was synthesized and then self-crosslinked under benzoyl peroxide to prepare surface-coated ammonium polyphosphate (APP@PD). Apparently, this linear vinyl polysiloxane self-crosslinking coating strategy was completely different from the commonly used sol-gel-coated APP with silane monomers. After coating, the water contact angles (WCA) of APP and APP@PD were 26.8° and 111.7°, respectively, showing high hydrophobicity. More importantly, PP/APP@PD/dipentaerythritol (DPER) showed a higher limiting oxygen index (LOI) and better UL-94 V-0 rate in comparison with PP/APP/DPER composites. After water immersion at 70 °C for 168 h, only PP/APP@PD/DPER kept the UL-94 V-0 rate and lowered the deterioration of the LOI, reflecting the better water-resistance property of APP@PD. Consistently, the cone calorimeter test results displayed a 26.2% and 16.7% reduction in peak heat release rate (PHRR) and total smoke production (TSP), respectively. Meanwhile, the time to peak smoke production rate (T<sub>PSPR</sub>) increased by 90.2%. The interfacial free energy (IFE) between APP@PD and PP was calculated to evaluate the interfacial interaction between PP and APP@PD. A reduction of 84.2% in the IFE between APP@PD and PP is responsible for the improvement in compatibility and the increase in flame retardancy, water resistance, and mechanical properties of the composites. Ammonium polyphosphate ; Fire retardant ; Cone calorimeter ; Materials science ; Limiting oxygen index ; Polypropylene ; Coating ; Silane ; Composite material ; Smoke ; Chemical engineering ; Char ; Organic chemistry ; Chemistry Flame retardant materials and properties ; Silicone and Siloxane Chemistry ; Synthesis and properties of polymers
Authors: Mohanad Shkoor | Rem Jalab | Mazen Khaled | Tahseen S. Shawkat | Hesham M. Korashy | Mohamed Saad | Haw‐Lih Su | Abdulilah Dawoud Bani‐Yaseen
Source: Heliyon (article, 2023-09-22)
Field: Materials Science — Materials Chemistry

Experimental and theoretical investigations of the effect of bis-phenylurea-based aliphatic amine derivative as an efficient green corrosion inhibitor for carbon steel in HCl solution A novel bis-phenylurea-based aliphatic amine (BPUA) was prepared via a facile synthetic route, and evaluated as a potential green organic corrosion inhibitor for carbon steel in 1.0 M HCl solutions. NMR spectroscopy experiments confirmed the preparation of the targeted structure. The corrosion inhibitory behavior of the prospective green compound was explored experimentally by electrochemical methods and theoretically by DFT-based quantum chemical calculations. Obtained results revealed an outstanding performance of BPUA, with efficiency of 95.1% at the inhibitor concentration of 50 mg L<sup>-1</sup> at 25 °C. The novel compound has improved the steel resistivity and noticeably reduced the corrosion rate from 33 to 1.7 mils per year. Furthermore, the adsorption study elucidates that the mechanism of the corrosion inhibition activity obeys Langmuir isotherm with mixed physisorption/chemisorption modes for BPUA derivatives on the steel surface. Calculated Gibb's free energy of the adsorption process ranges from -35 to -37 kJ mol<sup>-1</sup>. The SEM morphology analysis validates the electrochemical measurements and substantiates the corrosion-inhibiting properties of BPUA. Additionally, the eco-toxicity assessment on human epithelial MCF-10A cells proved the environmental friendliness of the BPUA derivatives. Density functional theory (DFT) calculations correlated the inhibitor's chemical structure with the corresponding inhibitory behavior. Quantum descriptors disclosed the potentiality of BPUA adsorption onto the surface through the heteroatom-based functional groups and aromatic rings. Carbon steel ; Amine gas treating ; Corrosion ; Derivative (finance) ; Corrosion inhibitor ; Chemistry ; Carbon fibers ; Organic chemistry ; Materials science ; Composite material Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Inorganic and Organometallic Chemistry
Authors: Qian Chen | Huayi Tang | Zhirui Yang | Hong Liang | Yong Liu
Source: arXiv (Cornell University) (preprint, 2023-07-14)
Field: Materials Science — Materials Chemistry

Can Large Language Models Empower Molecular Property Prediction? Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text. Recently, the rapid development of Large Language Models (LLMs) has revolutionized the field of NLP. Although it is natural to utilize LLMs to assist in understanding molecules represented by SMILES, the exploration of how LLMs will impact molecular property prediction is still in its early stage. In this work, we advance towards this objective through two perspectives: zero/few-shot molecular classification, and using the new explanations generated by LLMs as representations of molecules. To be specific, we first prompt LLMs to do in-context molecular classification and evaluate their performance. After that, we employ LLMs to generate semantically enriched explanations for the original SMILES and then leverage that to fine-tune a small-scale LM model for multiple downstream tasks. The experimental results highlight the superiority of text explanations as molecular representations across multiple benchmark datasets, and confirm the immense potential of LLMs in molecular property prediction tasks. Codes are available at \url{https://github.com/ChnQ/LLM4Mol}. Leverage (statistics) ; Property (philosophy) ; Computer science ; Context (archaeology) ; Transformative learning ; Molecular graph ; Graph ; Construct (python library) ; Benchmark (surveying) ; Data science ; Natural language processing ; Artificial intelligence ; Theoretical computer science ; Psychology ; Geography ; Epistemology ; Cartography ; Developmental psychology Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Topic Modeling
Authors: R.G. Abaszade | M.B. Babanli | Volodymyr Kotsyubynsky | A.G. Mammadov | Emre Gür | Olga Kapush | M.O. Stetsenko | Ruslan Zapukhlyak
Source: Physics and Chemistry of Solid State (article, 2023-03-20)
Field: Materials Science — Materials Chemistry

Influence of gadolinium doping on structural properties of carbon nanotubes The paper presents an analysis of SEM, EDX, Raman scattering, and FTIR of Gadolinium-doped multi-walled carbon nanotubes obtained by hydrothermal method. The morphological characteristics of the materials were studied and their compositions were analyzed. Hydrothermal doping of MWCNs with Gd causes the formation of 3D network architecture and sharply increases the content of oxygen surface functionality. An unidentified intense broad peak for Gd-doped material at 2940 cm-1 was observed. The defect state of Gd-doped MWCNTs was studied by Raman spectroscopy. Raman spectroscopy ; Materials science ; Hydrothermal circulation ; Doping ; Gadolinium ; Carbon nanotube ; Fourier transform infrared spectroscopy ; Carbon fibers ; Chemical engineering ; Raman scattering ; Analytical Chemistry (journal) ; Nanotechnology ; Composite material ; Chemistry ; Optics ; Optoelectronics ; Composite number ; Metallurgy ; Organic chemistry Carbon Nanotubes in Composites ; Fiber-reinforced polymer composites