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RESEARCH PAPER · Advanced Materials · 2021

Digital Transformation in Materials Science: A Paradigm Change in Material's Development

Julian Kimmig, Stefan Zechel, Ulrich S. Schubert

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Digital Transformation in Materials Science: A Paradigm Change in Material's DevelopmentOriginalSelf-Driving Laboratories for Development of New Functional Materials and Optimizing Known Reactions72High‐Throughput and Combinatorial Approaches for the Development of Multifunctional Polymers40Material Evolution with Nanotechnology, Nanoarchitectonics, and Materials Informatics: What will be the Next Paradigm Shift in Nanoporous Materials?163Enhanced Long-Term Reliability of Seal DeltaSpot Welded Dissimilar Joint between 6061 Aluminum Alloy and Galvannealed Steel via Excimer Laser Irradiation5Sparse modeling for small data: case studies in controlled synthesis of 2D materials26Data-Centric Architecture for Self-Driving Laboratories with Autonomous Discovery of New Nanomaterials23Hydrodynamics and Mixing in a Novel Design of Compact Microreactors: Arc Flow Inverters8A machine learning investigation of low-density polylactide batch foams22Recent trends in computational tools and data-driven modeling for advanced materials85Performance Predictors for Organic Cathodes of Lithium-Ion Battery23Managing FAIR Tribological Data Using Kadi4Mat8Automation and Standardization—A Coupled Approach towards Reproducible Sample Preparation Protocols for Nanomaterial Analysis12A Perspective on Digital Knowledge Representation in Materials Science and Engineering40From traditional to data-driven medicinal chemistry: A case study14Progress in the development of bead foams – A review81Generating FAIR research data in experimental tribology23Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions79Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses11Automated Parallel Dialysis for Purification of Polymers7Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation118Autonomous continuous flow reactor synthesis for scalable atom-precision26A modular low-cost automated synthesis machine demonstrated by ring-opening metathesis polymerization5A review on semi-crystalline polymer bead foams from stirring autoclave: Processing and properties16Best practice for sampling in automated parallel synthesizers4Frontiers in nonviral delivery of small molecule and genetic drugs, driven by polymer chemistry and machine learning for materials informatics12Automated Multi‐ and Block‐Copolymer Writing in Mesoporous Films Using Visible‐Light PET‐RAFT and a Microscope7Machine Learning Enabled Image Analysis of Time‐Temperature Sensing Colloidal Arrays16DISO: A Domain Ontology for Modeling Dislocations in Crystalline Materials3Digitalization of Interior Materials as Sustainable Learning Process to Enrich Students’ Material Knowledge0Digitalisation of material science – Improving product design in the context of Industry 4.04Sustainable materials acceleration platform reveals stable and efficient wide-bandgap metal halide perovskite alloys31Deposition of Nanostructured Tungsten Oxide Layers by a New Method: Periodic Modulation of the Deposition Angle9Fractal Characterization of Microstructure of Materials and Correlation with Their Properties on the Basis of Digital Materials Science Concept2Prospective on methods of design of experiments for limited data scenarios in materials design and engineering6Neural Networks for Constitutive Modeling: From Universal Function Approximators to Advanced Models and the Integration of Physics100Exploration of Solution-Processed Bi/Sb Solar Cells by Automated Robotic Experiments Equipped with Microwave Conductivity18Application of Digital Methods in Polymer Science and Engineering28Machine learning and robot-assisted synthesis of diverse gold nanorods via seedless approach9Using OpenBIS as Virtual Research Environment: An ELN-LIMS Open-Source Database Tool as a Framework within the CRC 1411 Design of Particulate Products1PMD Core Ontology: Achieving semantic interoperability in materials science71Views of Students and Lecturers on Module Development in Learning Listening Skills in Higher Education4Potential Energy Surface-Based Descriptors for Nanoporous Materials and its Applications to Classification and CO2 Gas Adsorption into Zeolites3Data-driven visualization of the dynamics of machine learning in materials research16FAIR and Structured Data: A Domain Ontology Aligned with Standard‐Compliant Tensile Testing20Creating a digital passport based on the spatial computer model of the isobaric phase diagram for the Ag-Au-Sb system2Semantic integration of diverse data in materials science: Assessing Orowan strengthening14Semantic Representation of Low‐Cycle‐Fatigue Testing Data Using a Fatigue Test Ontology and ckan.kupferdigital Data Management System5Ontology‐Based Data Acquisition, Refinement, and Utilization in the Development of a Multilayer Ferrite Inductor4Automated green sample preparation for quantitative extraction of lipids in different sample matrices4Detectable Adhesives: Nondestructive Detection of Adhesion21Influence of the Structure on the Mechanical Properties of Rods Made of Ti6Al4V Titanium Alloy0A review of computational approaches used in the modelling, design, and manufacturing of biodegradable and biobased polymers57Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies30Concepts for a Semantically Accessible Materials Data Space: Overview over Specific Implementations in Materials Science11Architecture of Digital Transformation of Science0Artificial intelligence-driven revolution in nanozyme design: from serendipity to rational engineering59Current advances in data-driven modeling and computational tools for novel materials0Programmable Electromagnetic Wave Absorption via Tailored Metal Single Atom‐Support Interactions90An integrated data pipeline for semantic data representation of the flame spray pyrolysis process6Ferroelectric α-In2Se3 Semi-floating Gate Transistors for Multilevel Memory and Optoelectronic Logic Gate8Numerical modeling of flexoelectricity: Status, opportunities and challenges0Wood-Inspired Dynamic Covalent Cross-Linking Network for Ultrahigh Adhesion Strength, Desired Weather Resistance, and Closed-Loop Recycling Adhesives13Research data express: a data accumulation and sharing system for digital transformation in materials research0Digital Manufacturing and Its Role in Enhancing Environmental Sustainability: A Case Study in the Northern State Cement Company/Badoush Expansion Cement Factory in Nineveh Governorate0Structure‐Aware Machine Learning for Polymers: A Hierarchical Graph Network for Predicting Properties From Statistical Ensembles3Artificial intelligence in polymer chemistry: opportunities and challenges1Towards a sustainable high-quality materials data ecosystem: frameworks and strategies6Smart Exploration of Perovskite Photovoltaics: From AI Driven Discovery to Autonomous Laboratories1Machine learning-driven morphology identification and classification of high-throughput functional oxide films1AI-guided design of optoelectronic molecularly modified CH 3 NH 3 PbI 3 perovskite thin films with improved aqueous stability1The PRIMA Thesaurus for Materials Science and Engineering0

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  2. High‐Throughput and Combinatorial Approaches for the Development of Multifunctional Polymers

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  3. Material Evolution with Nanotechnology, Nanoarchitectonics, and Materials Informatics: What will be the Next Paradigm Shift in Nanoporous Materials?

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  4. Enhanced Long-Term Reliability of Seal DeltaSpot Welded Dissimilar Joint between 6061 Aluminum Alloy and Galvannealed Steel via Excimer Laser Irradiation

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  5. Sparse modeling for small data: case studies in controlled synthesis of 2D materials

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  6. Data-Centric Architecture for Self-Driving Laboratories with Autonomous Discovery of New Nanomaterials

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  7. Hydrodynamics and Mixing in a Novel Design of Compact Microreactors: Arc Flow Inverters

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  8. A machine learning investigation of low-density polylactide batch foams

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  9. Recent trends in computational tools and data-driven modeling for advanced materials

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  10. Performance Predictors for Organic Cathodes of Lithium-Ion Battery

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  11. Managing FAIR Tribological Data Using Kadi4Mat

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  12. Automation and Standardization—A Coupled Approach towards Reproducible Sample Preparation Protocols for Nanomaterial Analysis

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  13. A Perspective on Digital Knowledge Representation in Materials Science and Engineering

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  14. From traditional to data-driven medicinal chemistry: A case study

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  15. Progress in the development of bead foams – A review

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  16. Generating FAIR research data in experimental tribology

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  17. Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions

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  18. Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses

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  19. Automated Parallel Dialysis for Purification of Polymers

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  20. Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation

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  21. Autonomous continuous flow reactor synthesis for scalable atom-precision

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  22. A modular low-cost automated synthesis machine demonstrated by ring-opening metathesis polymerization

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  23. A review on semi-crystalline polymer bead foams from stirring autoclave: Processing and properties

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  24. Best practice for sampling in automated parallel synthesizers

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  25. Frontiers in nonviral delivery of small molecule and genetic drugs, driven by polymer chemistry and machine learning for materials informatics

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  26. Automated Multi‐ and Block‐Copolymer Writing in Mesoporous Films Using Visible‐Light PET‐RAFT and a Microscope

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  27. Machine Learning Enabled Image Analysis of Time‐Temperature Sensing Colloidal Arrays

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  28. DISO: A Domain Ontology for Modeling Dislocations in Crystalline Materials

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  29. Digitalization of Interior Materials as Sustainable Learning Process to Enrich Students’ Material Knowledge

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  31. Sustainable materials acceleration platform reveals stable and efficient wide-bandgap metal halide perovskite alloys

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  32. Deposition of Nanostructured Tungsten Oxide Layers by a New Method: Periodic Modulation of the Deposition Angle

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  33. Fractal Characterization of Microstructure of Materials and Correlation with Their Properties on the Basis of Digital Materials Science Concept

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  34. Prospective on methods of design of experiments for limited data scenarios in materials design and engineering

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  38. Machine learning and robot-assisted synthesis of diverse gold nanorods via seedless approach

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  43. Data-driven visualization of the dynamics of machine learning in materials research

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  48. Ontology‐Based Data Acquisition, Refinement, and Utilization in the Development of a Multilayer Ferrite Inductor

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