jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jaehoon Cha | Seongbin Ga | Seung-Joon LEE | Soomyung Nam | Youn‐Sang Bae | Yongchul G. Chung
Source: ChemRxiv (preprint, 2021-03-16)
Field: Chemistry — Inorganic Chemistry

Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation &lt;p&gt;In this work, we proposed multi-scale screening, which employs both molecular and process-level models, to identify high-performing MOFs for energy-efficient separation of SF$_6$ and N$_2$ mixture. Grand canonical Monte Carlo (GCMC) simulations were combined with ideal adsorption process simulation to computationally screen 14,000 metal-organic frameworks (MOFs) for adsorptive separation of SF$_6$ \/ N$_2$. More than 150 high-performing MOFs were identified based on the GCMC simulations at the pressure and vacuum swing conditions, and subsequently evaluated using the ideal adsorption process simulation. High-performing MOFs selected for the VSA conditions are able to achieve the 90 \% target purity level of SF$_6$, but none of the selected MOFs for PSA conditions could. Cascade PSA configuration was proposed and adopted to improve the purity level of the separated SF$_6$. Cascade PSA configuration was also adopted to improve the purity. In the pump efficiency scenarios of 80, 20, and 10 \%, the VSA and cascade PSA cases were compared. Top-performing MOFs identified from the multi-scale computational approach were found to be able to produce 90\% purity SF$_6$ with 0.10 - 0.4 and 0.5 - 1.4 MJ per kg of SF$_6$ for VSA and PSA, respectively. We used experimental isotherm data available in the literature to evaluate the process-level performance of top-performing materials (HKUST-1, UiO-67) along with other materials (MIL-100(Fe), UiO-66, and zeolite-13X) with experimental isotherm data. We found that there is a reasonable agreement between using simulated and experimental isotherm data.&lt;br&gt;&lt;/p&gt; Cascade ; Metal-organic framework ; Adsorption ; Materials science ; Process (computing) ; Zeolite ; Work (physics) ; Process engineering ; Monte Carlo method ; Grand canonical ensemble ; Computer science ; Chemistry ; Chromatography ; Thermodynamics ; Physical chemistry ; Physics ; Catalysis ; Engineering ; Mathematics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications
Authors: Árni Sturluson | Ali Raza | Grant D. McConachie | Daniel W. Siderius | Xiaoli Z. Fern | Cory M. Simon
Source: ChemRxiv (preprint, 2021-10-26)
Field: Materials Science — Materials Chemistry

Recommendation System to Predict Missing Adsorption Properties of Nanoporous Materials Nanoporous materials (NPMs) selectively adsorb and concentrate gases into their pores, and thus could be used to store, capture, and sense many different gases. Modularly synthesized classes of NPMs, such as covalent organic frameworks (COFs), offer a large number of candidate structures for each adsorption task. A complete NPM-property table, containing measurements of the relevant adsorption properties in the candidate NPMs, would enable the matching of NPMs with adsorption tasks. However, in practice the NPM-property matrix is only partially observed (incomplete); (i) many properties of any given NPM have not been measured and (ii) any given property has not been measured for all NPMs.<br /><br />The idea in this work is to leverage the observed (NPM, property) values to impute the missing ones. Similarly, commercial recommendation systems impute missing entries in an incomplete item-customer ratings matrix to recommend items to customers. We demonstrate a COF recommendation system to match COFs with adsorption tasks by training a low rank model of an incomplete COF--adsorption-property matrix. A low rank model, trained on the observed (COF, adsorption property) values, provides (i) predictions of the missing (COF, adsorption property) values and (ii) a "map" of COFs, represented as points, wherein COFs with similar (dissimilar) adsorption properties congregate (separate). We find the performance of the COF recommendation system varies for different adsorption tasks and diminishes precipitously when the fraction of missing entries exceeds 60%. The concepts in our COF recommendation system can be applied broadly to many different materials and properties. <br /> Adsorption ; Nanoporous ; Leverage (statistics) ; Missing data ; Materials science ; Computer science ; Property (philosophy) ; Matrix (chemical analysis) ; Nanotechnology ; Chemistry ; Composite material ; Artificial intelligence ; Physical chemistry ; Machine learning Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Árni Sturluson | Ali Raza | Grant D. McConachie | Daniel W. Siderius | Xiaoli Z. Fern | Cory M. Simon
Source: ChemRxiv (preprint, 2021-03-16)
Field: Chemistry — Inorganic Chemistry

A Recommendation System to Predict Missing Adsorption Properties of Nanoporous Materials Nanoporous materials (NPMs) selectively adsorb and concentrate gases into their pores, and thus could be used to store, capture, and sense many different gases. Modularly synthesized classes of NPMs, such as covalent organic frameworks (COFs), offer a large number of candidate structures for each adsorption task. A complete NPM-property table, containing measurements of the relevant adsorption properties in the candidate NPMs, would enable the matching of NPMs with adsorption tasks. However, in practice the NPM-property matrix is only partially observed (incomplete); (i) many properties of any given NPM have not been measured and (ii) any given property has not been measured for all NPMs.&lt;br&gt;&lt;br&gt;The idea in this work is to leverage the observed (NPM, property) values to impute the missing ones. Similarly, commercial recommendation systems impute missing entries in an incomplete item-customer ratings matrix to recommend items to customers. We demonstrate a COF recommendation system to match COFs with adsorption tasks by training a low rank model of an incomplete COF--adsorption-property matrix. A low rank model, trained on the observed (COF, adsorption property) values, provides (i) predictions of the missing (COF, adsorption property) values and (ii) a "map" of COFs, represented as points, wherein COFs with similar (dissimilar) adsorption properties congregate (separate). We find the performance of the COF recommendation system varies for different adsorption tasks and diminishes precipitously when the fraction of missing entries exceeds 60%. The concepts in our COF recommendation system can be applied broadly to many different materials and properties. &lt;br&gt; Adsorption ; Nanoporous ; Leverage (statistics) ; Missing data ; Computer science ; Materials science ; Property (philosophy) ; Matrix (chemical analysis) ; Chemistry ; Nanotechnology ; Composite material ; Physical chemistry ; Artificial intelligence ; Machine learning Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Catalytic Processes in Materials Science
Authors: Chris Ringrose | Joshua T. Horton | Lee‐Ping Wang | Daniel J. Cole
Source: ChemRxiv (preprint, 2021-12-21)
Field: Chemistry — Organic Chemistry

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping The scale of the parameter optimisation problem in traditional molecular mechanics force field construction means that design of a new force field is a long process, and sub-optimal choices made in the early stages can persist for many generations of the force field. We hypothesise that careful use of quantum mechanics to inform molecular mechanics parameter derivation (QM-to-MM mapping) should be used to significantly reduce the number of parameters that require fitting to experiment and increase the pace of force field development. Here, we design a collection of 15 new protocols for small, organic molecule force field design, and test their accuracy against experimental liquid properties. Our best performing model has only seven fitting parameters, yet achieves mean unsigned errors of just 0.031 g/cm3 and 0.69 kcal/mol in liquid densities and heats of vaporisation, compared to experiment. The software required to derive the designed force fields is freely available at https://github.com/qubekit/QUBEKit. Force field (fiction) ; Field (mathematics) ; Computer science ; Process (computing) ; Scale (ratio) ; Statistical physics ; Pace ; Molecular mechanics ; Software ; Mechanics ; Simulation ; Mathematics ; Molecular dynamics ; Physics ; Artificial intelligence ; Quantum mechanics Chemical Thermodynamics and Molecular Structure ; Mechanical and Optical Resonators ; Various Chemistry Research Topics
Authors: Daniel S. King | Laura Gagliardi
Source: ChemRxiv (preprint, 2021-01-08)
Field: Materials Science — Materials Chemistry

The Ranked-Orbital Approach to Selecting Active Spaces The past decade has seen a great increase in the application of high-throughput computation to a variety of important problems in chemistry. However, one area which has been resistant to the high-throughput approach is multireference wave function methods, in large part due to the technicalities of setting up these calculations and in particular the not always intuitive challenge of active space selection. As we look towards a future of applying high-throughput computation to all areas of chemistry, it is important to prepare these methods for large-scale automation. Here, we propose a ranked-orbital approach to selecting active spaces with the goal of standardizing multireference methods for high-throughput computation. This method allows for the meaningful comparison of different active space selection schemes and orbital localizations, and we demonstrate the utility of this approach across 1120 multireference calculations for the excitation energies of small molecules. Additionally, we propose our own active space selection scheme that estimates the importance of an orbital for the active space through a pair-interaction framework from orbital energies and features of the Hartree-Fock exchange matrix. We call this new scheme the "Approximate Pair Coefficient" (APC) method and it performs quite well for the test systems presented Computation ; Computer science ; Selection (genetic algorithm) ; Throughput ; Theoretical computer science ; Algorithm ; Artificial intelligence Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Spectroscopy and Quantum Chemical Studies
Authors: Amirah Amalina Ahmad Tarmizi | Mohd NorAshrawi Hakim Mohd Dali | Siti Nur Liyana Mamauod
Source: International Journal of Academic Research in Business and Social Sciences (article, 2021-09-19)
Field: Materials Science — Polymers and Plastics

Effect of Coating Mild Steel with Polyaniline Added Extracted Silica from Rice Husks and Its Corrosion Behaviour in Hydrochloric Acid Solution This study was conducted to study the effect of extracted silica content in polyaniline silica composite towards corrosion protection of mild steel in 2 M hydrochloric acid. The silica was extracted from paddy husk by incineration method at 800C for 5 hours in a muffle furnace. The white ash formed was then treated with NaOH to obtain trisilicate, which was then treated further with H2SO4 to obtain silica precipitate on the top of the solution. Polyaniline (PANI) was prepared by in situ polymerizations of aniline, HCl and potassium dichromate. The polyaniline silica composite (PSC) was prepared by adding the extracted silica, weighing 0.2g (PSC 0.2), 0.4g (PSC 0.4) and 0.6 g (PSC 0.6), into the synthesized PANI. The extracted silica, PANI and PSC 0.6, were characterized by FTIR analysis. The presence of extracted silica is supported by the FTIR analysis. The corrosion protection performance of PANI, PSC 0.2, PSC 0.4 and PSC 0.6 was then compared by immersing the bare mild steel, mild steel coated with PANI and mild steel coated with PSC 0.2, PSC 0.4, and PSC 0.6 in 2 M HCl for 24 hours. The weight loss method was used in this study to investigate the corrosion behaviour of the samples. PCS 0.6 revealed the lowest corrosion rate, which was 0.95 g. The corrosion protection of PSC coating increases directly proportional to the silica contents in PSC. The temperature study showed as the temperature increased, the corrosion rate will also be increased. This occurred due to the rise of kinetic energy as a higher temperature was used. PSC 0.6 showed the best protection even at a high temperature compared to other samples. FESEM analysis was also conducted to observe the surface properties of the sample when immersed in HCl solution. Polyaniline ; Hydrochloric acid ; Corrosion ; Materials science ; Muffle furnace ; Nuclear chemistry ; Coating ; Metallurgy ; Chemistry ; Composite material ; Polymerization ; Catalysis ; Polymer ; Calcination ; Organic chemistry Conducting polymers and applications ; Corrosion Behavior and Inhibition ; Concrete and Cement Materials Research
Authors: Amina Bekhoukh | Imane Moulefera | Fatima Zohra Zeggai | Abdelghani Benyoucef | Khaldoun Bacharı
Source: Research Square (preprint, 2021-05-17)
Field: Chemistry — Analytical Chemistry

Removal of methyl orange from from aqueous solutions using of PANI and PANI@Activated Carbon: Preparation, characterization, regeneration and comparative study Activated carbon ; Aqueous solution ; Methyl orange ; Regeneration (biology) ; Orange (colour) ; Characterization (materials science) ; Polyaniline ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Nanotechnology ; Adsorption ; Polymer ; Engineering ; Catalysis ; Biology ; Polymerization Dye analysis and toxicity ; Electrochemical sensors and biosensors ; Adsorption and biosorption for pollutant removal
Authors: Rayan Zaiter | Mohammad Kassem | Daniele Fontanari | Anton Sokolov | Takeshi Usuki | Maria Bokova | Alex C. Hannon | Chris J. Benmore | Fabrice Cousin | И.А. Ожередов | Е. Бычков
Source: SSRN Electronic Journal (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Unexpected Role of Metal Halides in a Chalcogenide Glass Network Chalcogenide ; Halide ; Chalcogenide glass ; Metal ; Materials science ; Metal halides ; Chemistry ; Inorganic chemistry ; Metallurgy Phase-change materials and chalcogenides ; Crystal Structures and Properties ; Solid-state spectroscopy and crystallography
Authors: M Arik | See Hodes | M Dolatsara | J Kim | J Dong | H Peng | S Dong | H Bakshi | A Dorneles Callegaro | Y Yang | C Dou | P Zhong | L Dou | Y Long | D Drouin | A See Amrani | M Duan | G Zhang | N Dube | G Jalilvand | B Duncan | J Mcrae | F Dupont | J See Fagnard | P Dutta | H See Madhav | F Duval | E Chery | S Gupta | N Thaker | H Gutierrez | J Huang | M Guziewicz | P Gorecki | J Ha | K See Pan | S Hamedani | M Moaiyeri | M Meghdadi | M Khezeli | D Hao | X Liu | F Hao | J Wang | M Li | N Hara | N Okamoto | A Haseeb | D Zhou | A Hashemi | W See Beyene | M Hashizume | Y Ikiri | J He | H Lu | S See Alelaumi | Y Li | Q He | J Shi | X He | Z He | Z Zhang | M Heidari | M Mortazavi | A Heinig | M Chaudhary | C Herrmann | J Hesselbarth | U See Dey | M Hill | C Geyik | P Ho | W Chu | C Hoang | S Rangarajan | Y Manaserh | M Tradat | G Mohsenian | L Choobineh | A Ortega | S Schiffres | B Sammakia | M Hodes | M Iyengar | K Kim | M Spector | S Bhavnani | Y Joshi | R Mahajan | K Ramakrishna | Avram Bar-Cohen
Source: IEEE Transactions on Components Packaging and Manufacturing Technology (article, 2021-12-01)
Field: Materials Science — Polymers and Plastics

2021 Index IEEE Transactions on Components, Packaging and Manufacturing Technology Vol. 11 This index covers all technical items - papers, correspondence, reviews, etc. - that appeared in this periodical during the year, and items from previous years that were commented upon or corrected in this year. Departments and other items may also be covered if they have been judged to have archival value. The Author Index contains the primary entry for each item, listed under the first author's name. The primary entry includes the co-authors' names, the title of the paper or other item, and its location, specified by the publication abbreviation, year, month, and inclusive pagination. The Subject Index contains entries describing the item under all appropriate subject headings, plus the first author's name, the publication abbreviation, month, and year, and inclusive pages. Note that the item title is found only under the primary entry in the Author Index. Index (typography) ; Business ; Computer science ; Manufacturing engineering ; Engineering ; World Wide Web Synthesis and properties of polymers
Authors: Vahid Nozari | Courtney Calahoo | Joshua M. Tuffnell | David A. Keen | Thomas D. Bennett | Lothar Wondraczek
Source: Apollo (University of Cambridge) (article, 2021-09-29)
Field: Chemistry — Inorganic Chemistry

Ionic liquid facilitated melting of the metal-organic framework ZIF-8. Zeolitic imidazolate framework ; Materials science ; Metal-organic framework ; Ionic liquid ; Porosity ; Thermal decomposition ; Chemical engineering ; Ionic bonding ; Nanotechnology ; Chemistry ; Organic chemistry ; Composite material ; Adsorption ; Ion ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Pigment Synthesis and Properties ; Thermal and Kinetic Analysis
Authors: Elisabeth Weyandt
Source: Data Archiving and Networked Services (DANS) (article, 2021-09-17)
Field: Materials Science — Biomaterials

Controlling the length of supramolecular polymers Chapter 1 Controlling the length of supramolecular polymers 1.1 Introduction 1.2 Controlling the length of covalent polymers 1.3 Controlling the length of non-covalent, supramolecular polymers 1.4 Classification of additives (B) in supramolecular polymerizations 1.5 How to experimentally determine the influence of an additive 1.6 Future Perspectives 1.7 Aim and Outline of this thesis 1.8 References Chapter 2 Synthesis and characterization of acyl hydrazone functionalized benzene-1,3,5triscarboxamides 2.1 Introduction 2.2 Synthesis of acyl hydrazone functionalized BTA derivatives 2.3 Characterization of acyl hydrazone BTA derivatives in the solid state 2.4 Homopolymerization of acyl hydrazone BTAs in apolar solvents 2.5 DFT calculations of monomers 2.6 Conclusion 2.7 Experimental Section 2.8 References Chapter 3 Dynamic modulation of chain length by photo-isomerization of acyl hydrazone BTAs Supramolecular polymers ; Polymer ; Materials science ; Chemistry ; Supramolecular chemistry ; Crystallography ; Composite material Supramolecular Self-Assembly in Materials
Authors: Jordan De Jesus Silva | Niccolò Bartalucci | Benson J. Jelier | Samantha Grosslight | Tobias Gensch | Claas Schünemann | Bernd Müller | Paul C. J. Kamer | Christophe Copéret | Matthew S. Sigman | Antonio Togni
Source:  (preprint, 2021-07-20)
Field: Chemistry — Organic Chemistry

Development and Molecular Understanding of a Pd-catalyzed Cyanation of Aryl Boronic Acids Enabled by High-Throughput Experimentation and Data Analysis A synthetic method for the palladium-catalyzed cyanation of aryl boronic acids using bench stable and non-toxic N-cyanosuccinimide has been developed. High-throughput experimentation facilitated the screen of 90 different ligands and the resultant statistical data analysis identified that ligand σ–donation, π–acidity and sterics are key drivers that govern yield. Categorization into three ligand groups – monophosphines, bisphosphines and miscellaneous – was performed before the analysis. For the monophosphines, the yield of the reaction increases for strong σ–donating, weak π–accepting ligands, with flexible pendant substituents. For the bisphosphines, the yield predominantly correlates with ligand lability. The applicability of the designed reaction to a wider substrate scope was investigated, showing good functional group tolerance in particular with boronic acids bearing electron-withdrawing substituents. This work outlines the develop-ment of a novel reaction, coupled with a fast and efficient workflow to gain understanding of the optimal ligand properties for the design of improved palladium cross-coupling catalysts. Cyanation ; Ligand (biochemistry) ; Aryl ; Chemistry ; Combinatorial chemistry ; Yield (engineering) ; Palladium ; Boronic acid ; Catalysis ; Organic chemistry ; Materials science ; Biochemistry ; Receptor Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Jingru Lu | Sofia Donnecke | Irina Paci | David C. Leitch
Source:  (preprint, 2021-08-26)
Field: Chemistry — Organic Chemistry

A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes Making accurate, quantitative predictions of chemical reactivity based on molecular structure is an unsolved problem in chemical synthesis, particularly for complex molecules. We report a generally applicable, mechanistically based structure-reactivity approach to create a quantitative model for the oxidative addition of (hetero)aryl electrophiles to palladium(0), which is a key step in myriad catalytic processes. This model links simple molecular descriptors to relative rates of oxidative addition for 79 substrates, including chloride, bromide and triflate leaving groups. Because oxidative addition often controls the rate and/or selectivity of palladium-catalyzed reactions, this model can be used to make quantitative predictions about catalytic reaction outcomes. Demonstrated applications include a multivariate linear model for the initial rate of Sonogashira coupling reactions, and successful site-selectivity predictions for a series of multihalogenated substrates relevant to the synthesis of pharmaceuticals and natural products. Sonogashira coupling ; Chemistry ; Reactivity (psychology) ; Trifluoromethanesulfonate ; Catalysis ; Combinatorial chemistry ; Oxidative addition ; Aryl ; Electrophile ; Bromide ; Selectivity ; Coupling reaction ; Reaction rate ; Palladium ; Computational chemistry ; Organic chemistry Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Авни Бериша
Source: ChemRxiv (preprint, 2021-01-27)
Field: Materials Science — Materials Chemistry

Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors &lt;p&gt;With the intent to search for new unexplored potential inhibitors – a series of newly synthesized NanoCars possessing a permanent dipole moment that makes them able for a controlled surface movements (by electric field gradient from a scanning probe microscopy tip) are ab initio explored as corrosion inhibitors. The adsorption of the NanoCars onto Fe (1 1 0) surface was assessed using Density Functional Theory (DFT), Monte Carlo simulation (MC), Molecular Dynamics simulation (MD). The acquired results offered molecular level details in relation to the adsorption ability, adsorption centers, geometry and adsorption energetics of NanoCars onto the Fe(1 1 0) interface. &lt;/p&gt; Adsorption ; Dipole ; Molecular dynamics ; Computational chemistry ; Ab initio ; Density functional theory ; Monte Carlo method ; Physical chemistry ; Materials science ; Chemistry ; Chemical physics ; Force field (fiction) ; Corrosion ; Ab initio quantum chemistry methods ; Molecule ; Physics ; Organic chemistry ; Mathematics ; Quantum mechanics Chemical and Physical Properties of Materials