Francesca Lønstad Bleken

Materials informatics across the length scales

Jamal Abdul Nasir, Hamide Kavak, Oğuzhan Der, Ali Erçetin et autres

Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to mesoscale evolution, microstructural characterisation and continuum-level property prediction. Its impact, however, differs substantially between scales because the data, descriptors, governing …

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CO 2 Utilization through Reaction with Alcohols: A Quantum Chemical Study

Francesca Lønstad Bleken, Klaus‐Joachim Jens, Kjell-Arne Solli, Ole Swang

High Resolution Image Download MS PowerPoint Slide Reactions between alcohols and carbon dioxide have been the subject of numerous experimental studies. While such reactions are roughly thermoneutral, a direct reaction is highly activated. It has been found that certain amines enhance the …

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Evaluation of Density Functionals for Si–O–C–H Molecule Thermochemistry

Ingeborg-Helene Svenum, Francesca Lønstad Bleken, Stefan Andersson

The energies and vibrational frequencies of molecular species with Si-O-C-H compositions have been calculated at the CCSD(T) level (coupled cluster with single and double excitations and a perturbative treatment of triple excitations). The CCSD(T) results compare well with experimental data where the …

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Going digital to boost safe and sustainable materials innovation markets. The digital safe-and-sustainability-by-design innovation approach of the PINK project

Thomas E. Exner, Joh Dokler, Steffi Friedrichs, Christian Seitz et autres

Hub, as the user Interface to the platform, finally guides the user through the complete AdMas&Chems development process from idea creation to market introduction. Guided by two Developmental Case Studies, the process of building of the PINK Platform is iterative, ensuring industry …

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Materials science and ontologies

Jesper Friis, Gerhard Goldbeck, Sylvain Gouttebroze, Francesca Lønstad Bleken et autres

This chapter starts by discussing the challenges in material innovation for manufacturing and the need for multidisciplinary approaches involving actors from many different communities. Interoperability is a key to address these challenges. The new paradigm of materials digitalisation is introduced, and how …

Formation of dimethyldichlorosilane (M2) in the Müller-Rochow process at the molecular level

Ingeborg-Helene Svenum, Sylvain Gouttebroze, Francesca Lønstad Bleken

In the Müller-Rochow process or direct process, CH 3 Cl reacts with silicon, forming (CH 3 ) 2 SiCl 2 (M2) as the dominant species with copper as catalyst. This complex and highly heterogeneous process takes place in a gas-solid stirred fluidized …

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Toward Understanding the Formation of Coke during the MCS Reaction: A Theoretical Approach

Ingeborg-Helene Svenum, Sylvain Gouttebroze, Francesca Lønstad Bleken

High Resolution Image Download MS PowerPoint Slide In the Müller–Rochow process, where CH 3 Cl reacts with silicon to form methylchlorosilanes, copper is used as a catalyst. To provide insight into mechanisms leading to coke formation in the process, the interactions and …

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(Digital Presentation) A Battery Interface Ontology for Data Interoperability and Semantic Knowledge Representation

Simon Clark, Casper Welzel Andersen, Eibar Flores, Francesca Lønstad Bleken et autres

Data drives battery development. Despite the unprecedented volume of data being generated across both industry and research today, the battery data landscape remains a patchwork of heterogeneous sources with inconsistent metadata needed to correctly interpret its meaning. A new approach is needed …

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Role of Copper in the Formation of Carbon during Direct Synthesis of Methylchlorosilanes

Mehdi Mahmoodinia, Francesca Lønstad Bleken, Ingeborg-Helene Svenum, Torbjørn Rø et autres

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Toward a Unified Description of Battery Data

Simon Clark, Francesca Lønstad Bleken, Simon Stier, Eibar Flores et autres

Abstract Battery research initiatives and giga‐scale production generate an abundance of diverse data spanning myriad fields of science and engineering. Modern battery development is driven by the confluence of traditional domains of natural science with emerging fields like artificial intelligence and the …

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Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations

Ingeborg-Helene Svenum, Inga Gudem Ringdalen, Francesca Lønstad Bleken, Jesper Friis et autres

The structure of Calcium-Silicate-Hydrate (C-S-H) and the effect of variations in its water content have been investigated using density functional theory (DFT) calculations. Trends for calculated densities as a function of hydration are in good agreement with experimental values, and in line …

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Comparing electrochemical performance of transition metal silicate cathodes and chevrel phase Mo6S8 in the analogous rechargeable Mg-ion battery system

Xinzhi Chen, Francesca Lønstad Bleken, Ole Martin Løvvik, Fride Vullum‐Bruer

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