Chemistry

Physics Maths Engineering

Applications of Machine Learning to the Study of Crystalline Materials

Hartmut Schlenz,

Hartmut Schlenz

Institution: Forschungszentrum Juelich, Institute of Energy and Climate Research (IEK), IEK-1: Materials Synthesis and Processing, Wilhelm-Johnen-Strasse, D-52425 Juelich, Germany

Email:

Stefan Sandfeld

Stefan Sandfeld

Institution: Forschungszentrum Juelich, Institute of Advanced Simulation—Materials Data Science and Informatics (IAS-9), Wilhelm-Johnen-Strasse, D-52425 Juelich, Germany

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This Special Issue, “Applications of Machine Learning to the Study of Crystalline Materials”, is a collection of seven original articles published in 2021 and 2022 and dedicated to applications of machine learning in materials research [...]

Key Questions

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3 weeks ago

Physics Maths Engineering

Impact of Low-Reactivity Calcined Clay on the Performance of Fly Ash-Based Geopolymer Mortar

Kwabena Boakye,

Kwabena Boakye

Institution: School of Energy, Construction & Environment, Faculty of Engineering & Computing, Coventry University, Coventry CV1 5FB, UK

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Morteza Khorami

Morteza Khorami

Institution: School of Energy, Construction & Environment, Faculty of Engineering & Computing, Coventry University, Coventry CV1 5FB, UK

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Availability of aluminosiliceous materials is essential for the production and promotion of geopolymer concrete. Unlike fly ash, which can only be found in industrial regions, clays are available almost everywhere but have not received sufficient attention to their potential use as a precursor for geopolymer synthesis. This study investigates the effectiveness of calcined clay as a sole an...
1 month ago

Physics Maths Engineering

Hydration, Reactivity and Durability Performance of Low-Grade Calcined Clay-Silica Fume Hybrid Mortar

Kwabena Boakye,

Kwabena Boakye

Institution: School of Energy, Construction & Environment, Faculty of Engineering & Computing, Coventry University, Coventry CV1 5FB, UK

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Morteza Khorami

Morteza Khorami

Institution: School of Energy, Construction & Environment, Faculty of Engineering & Computing, Coventry University, Coventry CV1 5FB, UK

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Low-grade calcined clay, due to its low cost, availability and low temperature calcination, has been gaining attention in recent times as a supplementary cementitious material (SCM) in the manufacture of revolutionary building materials to improve the fresh and hardened properties of concrete. Silica fume, on the other hand, has been used, over the years, to improve the performance of conc...
1 month ago

Physics Maths Engineering

“Noncovalent Interaction”: A Chemical Misnomer That Inhibits Proper Understanding of Hydrogen Bonding, Rotation Barriers, and Other Topics

Frank Weinhold

Frank Weinhold

Institution: Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, Madison, WI 53706, USA

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We discuss the problematic terminology of “noncovalent interactions” as commonly applied to hydrogen bonds, rotation barriers, steric repulsions, and other stereoelectronic phenomena. Although categorization as “noncovalent” seems to justify classical-type pedagogical rationalizations, we show that these phenomena are irreducible corollaries of the same orbital-level conceptions of...
1 month ago

Physics Maths Engineering

A Fixed-Bed Column with an Agro-Waste Biomass Composite for Controlled Separation of Sulfate from Aqueous Media

Mostafa Solgi,

Mostafa Solgi

Institution: Department of Chemistry, University of Saskatchewan, Saskatoon, SK S7N 5C9, Canada

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Bernd G. K. Steiger,

Bernd G. K. Steiger

Institution: Department of Chemistry, University of Saskatchewan, Saskatoon, SK S7N 5C9, Canada

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Lee D. Wilson

Lee D. Wilson

Institution: Department of Chemistry, University of Saskatchewan, Saskatoon, SK S7N 5C9, Canada

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Key Questions

Microbial Pigment Production

How can bacteria produce natural pigments? Bacteria can produce natural pigments by growing on feather meal biomass. Specifically, Chryseobacterium sp. kr6 was used to produce yellow pigmen...
1 month ago

Physics Maths Engineering

Boron Recovery from Organic Solutions Used in Brine Treatment through a Water Stream

Alejandra Cerda,

Alejandra Cerda

Institution: Departamento de Ingeniería Química y Procesos de Minerales, Facultad de Ingeniería, Universidad de Antofagasta, Av. Angamos 601, Antofagasta 1240000, Chile

Email:

Mackarena Jara,

Mackarena Jara

Institution: SQM, El Trovador 4285, Santiago 7550000, Chile

Email:

Osvaldo Yañez,

Osvaldo Yañez

Institution: SQM, El Trovador 4285, Santiago 7550000, Chile

Email:

Yahaira Barrueto,

Yahaira Barrueto

Institution: Departamento de Ingeniería Metalúrgica y Materiales, Universidad Técnica Federico Santa María, Valparaíso 2340000, Chile

Email:

Yecid P. Jimenez

Yecid P. Jimenez

Institution: Departamento de Ingeniería Química y Procesos de Minerales, Facultad de Ingeniería, Universidad de Antofagasta, Av. Angamos 601, Antofagasta 1240000, Chile

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Abstract

This research evaluates the modification of the lithium carbonate (Li2CO3) production process and particularly the boron removal step, which currently employs a recirculated stream. This recirculated stream is a liquor with low boron content but rich in lithium, currently being wasted. In this process, the recirculating stream ...
1 month ago

Physics Maths Engineering

Thermodynamics of Iron Ammonia Synthesis Catalyst Sintering

Walerian Arabczyk,

Walerian Arabczyk

Institution: Department of Inorganic Chemical Technology and Environment Engineering, Faculty of Chemical Technology and Engineering, West Pomeranian University of Technology in Szczecin, Piastów Ave. 42, 71-065 Szczecin, Poland

Email:

Rafał Pelka,

Rafał Pelka

Institution: Department of Inorganic Chemical Technology and Environment Engineering, Faculty of Chemical Technology and Engineering, West Pomeranian University of Technology in Szczecin, Piastów Ave. 42, 71-065 Szczecin, Poland

Email:

Izabella Jasińska,

Izabella Jasińska

Institution: Grupa Azoty Zakłady Chemiczne “Police” S.A., 1 Kuźnicka Str., 72-010 Police, Poland

Email:

Zofia Lendzion-Bieluń

Zofia Lendzion-Bieluń

Institution: Department of Inorganic Chemical Technology and Environment Engineering, Faculty of Chemical Technology and Engineering, West Pomeranian University of Technology in Szczecin, Piastów Ave. 42, 71-065 Szczecin, Poland

Email:


Key Takeaways

  • Thermodynamic Stability

    - The study presents a model demonstrating the thermodynamic parameters that govern the iron catalyst sintering process, focusing on stability aspects of nanocrystalline structures.

  • Catalyst Activation Mechanisms

    ...
    2 months ago

Physics Maths Engineering

Synthesis of Bisoxazole and Bromo-substituted Aryloxazoles

Sambasivarao Kotha,

Sambasivarao Kotha

Institution: Department of Chemistry, Indian Institute of Technology, Bombay 400076, India

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Subba Rao Cheekatla

Subba Rao Cheekatla

Institution: Department of Chemistry, Indian Institute of Technology, Bombay 400076, India

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Herein, we report a bisoxazole derivative as well as a bromo-substituted oxazole derivatives via a simple approach. The synthesis begins with an inexpensive and readily available starting material, such as 2,5-dimethoxybenzaldehyde, hydroquinone, and p-toluenesulfonylmethyl isocyanide (TosMIC). This approach relies on the Van Leusen oxazole method and electrophilic aromatic bromination. The struct...
2 months ago

Physics Maths Engineering

Applications of Machine Learning to the Study of Crystalline Materials

Hartmut Schlenz,

Hartmut Schlenz

Institution: Forschungszentrum Juelich, Institute of Energy and Climate Research (IEK), IEK-1: Materials Synthesis and Processing, Wilhelm-Johnen-Strasse, D-52425 Juelich, Germany

Email:

Stefan Sandfeld

Stefan Sandfeld

Institution: Forschungszentrum Juelich, Institute of Advanced Simulation—Materials Data Science and Informatics (IAS-9), Wilhelm-Johnen-Strasse, D-52425 Juelich, Germany

Email:


This Special Issue, “Applications of Machine Learning to the Study of Crystalline Materials”, is a collection of seven original articles published in 2021 and 2022 and dedicated to applications of machine learning in materials research [...]

K...
2 months ago

Biomedical

Diazenium Betaines Derived from the Stable Free Radical DPPH with Diradicaloid Behavior

Adela F. Dobre,

Adela F. Dobre

Institution: Department of Inorganic, Organic, Bioorganic and Catalysis, Faculty of Chemistry, University of Bucharest, Panduri 90, 050663 Bucharest, Romania

Email:

Augustin M. Mădălan,

Augustin M. Mădălan

Institution: Department of Inorganic, Organic, Bioorganic and Catalysis, Faculty of Chemistry, University of Bucharest, Panduri 90, 050663 Bucharest, Romania

Email:

Anamaria Hanganu,

Anamaria Hanganu

Institution: Department of Inorganic, Organic, Bioorganic and Catalysis, Faculty of Chemistry, University of Bucharest, Panduri 90, 050663 Bucharest, Romania

Email:

Petre Ionita

Petre Ionita

Institution: Department of Inorganic, Organic, Bioorganic and Catalysis, Faculty of Chemistry, University of Bucharest, Panduri 90, 050663 Bucharest, Romania

Email:


Starting from the well known stable free radical DPPH (or its reduced counterpart, 2,2-diphenyl-1-picryl-hydrazine) and several amino derivatives, novel zwitterionic compounds (diazenium betaines) were obtained and characterized by different means, like NMR, IR, MS, and UV–Vis. These betaines are highly intense blue-colored compounds that can be easily reduced by ascorbic acid (vitamin C) or sod...
2 months ago

Related Subjects

Physics Math Computer science Engineering Earth science Biology

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