A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts

Modern research methods produce large amounts of scientifically valuable data. Tools to process and analyze such data have advanced rapidly. Yet, access to large amounts of high-quality data remains limited in many fields, including catalysis research. Implementing the concept of FAIR data (Findable, Accessible, Interoperable, Reusable) in the catalysis community would improve this situation dramatically. The German NFDI initiative (National Research Data Infrastructure) aims to create a unique research data infrastructure covering all scientific disciplines. One of the consortia, NFDI4Cat, proposes a concept that serves all aspects and fields of catalysis research. We present a perspective on the challenging path ahead. Starting out from the current state, research needs are identified. A vision for a integrating all research data along the catalysis value chain, from molecule to chemical process, is developed. Respective core development topics are discussed, including ontologies, metadata, required infrastructure, IP, and the embedding into research community. This Concept paper aims to inspire not only researchers in the catalysis field, but to spark similar efforts also in other disciplines and on an international level. © 2021 The Authors. ChemCatChem published by Wiley-VCH Gmb

From coiled flow inverter to stirred tank reactor – bioprocess development and ontology design

Miniaturized bioreactors, such as the coiled flow inverter (CFI), offer several benefits within process development such as lower time and cost factors. In this study, we demonstrate continuous flow experiments in a CFI and transferred them to experiments in a batch reactor by using the oxygen transfer coefficient kLa as a key parameter. In order to simplify the parameter transfer and at the same time develop a basis for future data handling according to the FAIR data principles, an equipment and process ontology was developed for these examples

J-Park Simulator: An ontology-based platform for cross-domain scenarios in process industry

The J-Park Simulator (JPS) acts as a continuously growing platform for integrating real-time data, knowledge, models, and tools related to process industry. It aims at simulation and optimization in cross-domain and multi-level scenarios and relies heavily on ontologies and semantic technologies. In this paper, we demonstrate the interoperability between different applications in JPS, introduce new domain ontologies into the JPS, and integrate live data. For this, we utilize a knowledge graph to store and link semantically described data and models and create agents wrapping the applications and updating the data in the knowledge graph dynamically. We present a comprehensive industrial air pollution scenario, which has been implemented as part of the JPS, to show how knowledge graphs and modular domain ontologies support the interoperability between agents. We show that the architecture of JPS increases the interoperability and flexibility in cross-domain scenarios and conclude that the potential of ontologies outweighs additional wrapping efforts.National Research Foundation (NRF)Accepted versionThis project is funded by the National Research Foundation (NRF), Prime Minister’s Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) programme. MK gratefully acknowledges the support of the Alexander von Humboldt foundation

OntoKin: An Ontology for Chemical Kinetic Reaction Mechanisms.

An ontology for capturing both data and the semantics of chemical kinetic reaction mechanisms has been developed. Such mechanisms can be applied to simulate and understand the behavior of chemical processes, for example, the emission of pollutants from internal combustion engines. An ontology development methodology was used to produce the semantic model of the mechanisms, and a tool was developed to automate the assertion process. As part of the development methodology, the ontology is formally represented using a web ontology language (OWL), assessed by domain experts, and validated by applying a reasoning tool. The resulting ontology, termed OntoKin, has been used to represent example mechanisms from the literature. OntoKin and its instantiations are integrated to create a knowledge base (KB), which is deployed using the RDF4J triple store. The use of the OntoKin ontology and the KB is demonstrated for three use cases-querying across mechanisms, modeling atmospheric pollution dispersion, and as a mechanism browser tool. As part of the query use case, the OntoKin tools have been applied by a chemist to identify variations in the rate of a prompt NOx formation reaction in the combustion of ammonia as represented by four mechanisms in the literature

An agent composition framework for the J-Park Simulator - A knowledge graph for the process industry

Digital twins, Industry 4.0 and Industrial Internet of Things are becoming ever more important in the process industry. The Semantic Web, linked data, knowledge graphs and web services/agents are key technologies for implementing the above concepts. In this paper, we present a comprehensive semantic agent composition framework. It enables automatic agent discovery and composition to generate cross-domain applications. This framework is based on a light-weight agent ontology, OntoAgent, which is an adaptation of the Minimal Service Model (MSM) ontology. The MSM ontology was extended with grounding components to support the execution of an agent while keeping the compatibility with other existing web service description standards and extensibility. We illustrate how the comprehensive agent composition framework can be integrated into the J-Park Simulator (JPS) knowledge graph, for the automatic creation of a composite agent that simulates the dispersion of the emissions of a power plant within a selected spatial area.National Research Foundation (NRF)Accepted versionThis project is supported by the National Research Foundation (NRF), Prime Minister’s Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) programme. Markus Kraft acknowledges the support of the Alexander von Humboldt foundation

From conceptual design to process design optimization: a review on flowsheet synthesis

International audienceThis paper presents the authors’ perspectives on some of the open questions and opportunities in Process Systems Engineering (PSE) focusing on process synthesis. A general overview of process synthesis is given, and the difference between Conceptual Design (CD) and Process Design (PD) is presented using an original ternary diagram. Then, a bibliometric analysis is performed to place major research team activities in the latter. An analysis of ongoing work is conducted and some perspectives are provided based on the analysis. This analysis includes symbolic knowledge representation concepts and inference techniques, i.e., ontology, that is believed to become useful in the future. Future research challenges that process synthesis will have to face, such as biomass transformation, shale production, response to spaceflight demand, modular plant design, and intermittent production of energy, are also discussed

A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts

Modern research methods produce large amounts of scientifically valuable data. Tools to process and analyze such data have advanced rapidly. Yet, access to large amounts of high‐quality data remains limited in many fields, including catalysis research. Implementing the concept of FAIR data (Findable, Accessible, Interoperable, Reusable) in the catalysis community would improve this situation dramatically. The German NFDI initiative (National Research Data Infrastructure) aims to create a unique research data infrastructure covering all scientific disciplines. One of the consortia, NFDI4Cat, proposes a concept that serves all aspects and fields of catalysis research. We present a perspective on the challenging path ahead. Starting out from the current state, research needs are identified. A vision for a integrating all research data along the catalysis value chain, from molecule to chemical process, is developed. Respective core development topics are discussed, including ontologies, metadata, required infrastructure, IP, and the embedding into research community. This Concept paper aims to inspire not only researchers in the catalysis field, but to spark similar efforts also in other disciplines and on an international level.DFG, 441926934, NFDI4Cat – NFDI für Wissenschaften mit Bezug zur Katalys

Towards A Generic Supporting Environment For Multiscale Modelling

Multiscale modelling as an emerging modelling paradigm is now widely regarded as a promising and powerful tool in various disciplines. However, a multiscale model is usually much more difficult to develop than a single-scale model due to a range of challenges. This work presents a methodology to facilitate the development of multiscale models, which comprises three main modelling steps, namely conceptual modelling, model realization and model execution. A set of proof-of-concept tools have been developed to realize the proposed methodology. A case study on the modelling of a heterogeneous chemical reactor is presented to demonstrate these tools and to illustrate the key concepts. © ECMS

Preface

This special issue contains selected papers from the 18th European Symposium of Computer Aided Process Engineering (ESCAPE-18) which took place in Lyon, France, 1–4 June 2008. ESCAPE-18 was the 667th event of the European Federation of Chemical Engineering (EFCE) under responsibility of its CAPE Working Party. CAPE refers to computer aided methods, algorithms and techniques related to process and product engineering. The ESCAPE series brings the latest innovations and achievements by leading professionals from the industrial and academic communities. It serves as a forum for engineers, scientists, researchers, managers and students from academia and industry to present and discuss progress being made in the area of CAPE