Describes the tools adopted in the project to facilitate collaboration and how to use them: a file exchange repository (ownCloud), a communication platform (Mattermost), and the use of a software development platforms (GitHub and GitLab). In addition, it includes a developer’s manifesto that establishes the software development best-practices and development workflows to be followed in SimDOME.

The Final Report on Code Collaboration gives an insight on how the project benefited from the tools, software development best-practices and development workflows described in D2.1.

D2.3 aims at formalizing the high-level requirements for the design of SimDOME Open Simulation Platform (OSP), building the ground for the overall framework implementation. It describes all SimDOME applications capturing all linking and coupling scenarios with the aid of MODA diagrams along with defining relevant personas and user stories.

SimDOME upscales and leverages existing software developed within previous initiatives such as the SimPhoNy software deployed under the EU FP7-NMP programme. SimPhoNy is further developed in the project and constitutes an integral part of the SimDOME OSP by providing the basis for interoperability, i.e.: seamless exchange of data across the various simulation codes. D2.4 describes how SimPhoNy works, as well as the SimPhoNy API specification.

D2.6 documents the efforts towards the implementation of the core semantic interoperability components of SimDOME OSP using the SimPhoNy API reported in D2.4 together with the ontologies developed with WP1. It presents an initial prototype of the CUDS classes implementation required for the development of the SimPhoNy-based semantic interfaces (wrappers) in WP3 along with continuous updating of this work and results of this task ending up in D2.7.

D2.7 comprises an update of D2.6 and aims at documenting the final CUDS classes implemented using the latest SimPhoNy API specification (D2.5) and EMMO-compliant ontologies (WP1).

To facilitate the user-interaction experience, SimDOME OSP software platform is provided with an intuitive Graphical User Interface (GUI) designed to address the different application requirements documented in D2.3. D2.8 describes the initial efforts towards the development of the SimDOME OSP GUI including the initial implementations based on a Jupyter Notebook framework.

D2.9 constitutes an update of D2.8 including the final release of SimDOME OSP GUI covering all needed components.

The final release the SimDOME OSP, supported with pertinent documentation to facilitate its usage in production.

Read more at https://github.com/H2020-SimDOME

Definition of standardized file formats for user case and data exchange based on EMMO activities. This will allow user which are not prepared on handling YML or OWL formats to populate, share and update an ontology in an quick-to-access way using XML or JSON formats. A set of rules has been created to ensure a clear correspondence between XML/JSON and YML/OWL.

Release of SimDOME partners Third-Party wrappers by means of a collection of public repositories. These are linked (via use case) below.

• Use Case 1.1 & Use Case 1.2
• Use Case 2.1
• Use Case 3.1
• Use Case 4.1 & Use Case 4.1

Development and release of fully upscaled application engines by means of a public repository. Each application will be upscaled in order to ensure the semantic management of information and interface compatibility of application engines with SimDOME-OSP.

Recent studies have shown that Ni-Mn-Co (NMC) hydroxide is a promising precursor for the manufacturing of the cathode material of Li-ion batteries [1]. This precursor is usually produced as granular particles in a crystallization process by mixing the aqueous solution of metal sulphates, sodium hydroxide, and ammonia (as a stabilizing agent) [2, 3]. Since the properties of the NMC hydroxide particles influence the final characteristics of the Li-ion battery, it is of high importance to enhance the particle properties by optimizing the operating conditions of the crystallization process. For this purpose, the simulation tools can be used to predict important particle properties, e.g., particle size distribution (PSD). However, the predictions rely highly on the models employed to describe the particle processes, such as nucleation, growth and aggregation. This deliverable reports a set of models for the NMC hydroxide crystallization, which are selected by matching the predicted and measured particle size distributions in a micro-mixer experimental setup.

More details can be found in this OA publication: https://doi.org/10.1016/j.ces.2022.117634.

[1] G. M. Koenig Jr, I. Belharouak, H. Deng, Y.-K. Sun and K. Amine, “Composition-tailored synthesis of gradient transition metal precursor particles for lithium-ion battery cathode materials,” Chemistry of Materials, vol. 23, no. 7, p. 1954–1963, 2011.
[2] D.-Y. Shin, “Method for preparing high density nickel hydroxide used for alkali rechargeable batteries”. Patent US Patent 5,498,403, 1996.
[3] M.-H. Lee, Y.-J. Kang, S.-T. Myung and Y.-K. Sun, “Synthetic optimization of Li [Ni1/3Co1/3Mn1/3] O2 via co-precipitation,” Electrochimica Acta, vol. 50, no. 4, p. 939–948, 2004.

In this deliverable the four pieces of software upscaled and interfaced with the Simdome platform are described.

Application 1: Molecular reconstruction COBRAMM (version 2)
Type of license: GNU GPL v3

COBRAMM is a program package allowing ground and excited states electronic structure computations with a hybrid quantum mechanical/molecular mechanical (QM/MM) scheme, combining state-of-the-art quantum mechanical methods with the inclusion of complex and biological environments.

Link to download the software: https://gitlab.com/cobrammgroup/cobramm

Application 2: Gas-Phase Synthesis NanoDOME
Type of license: GNU GPL v3

Ontodome is intended to be used for investigating gas-phase nano-particle synthesis using a Direct-Current (DC) plasma source. The software relies on the ontological approach developed by the EMMO.

Link to download the software: https://github.com/nanodome/ontodome

Application 3: Wet-phase Synthesis WetSynthRoute
Type of license: GNU GPL v3

This software simulates the co-precipitation of Ni-Mn-Co hydroxide by two different approaches:

1. The first approach predicts the formation of particles by coupling a population balance model with two CFD codes. The two pieces of software are interfaced with OpenFOAM (GNU GPL v3 license) and Ansys Fluent (commercial license).
2. The second approach is based on the reactor-network model, that is characterized by a lower computational cost. It can be interfaced with Ansys Fluent (commercial license) to define the reactor-network.

Link to download the software: https://github.com/mulmopro/wet-synthesis-route

Application 4: OntoKin The Chemical Kinetics Model Builder
Type of license: Proprietary (Commercial Software)

This tool simplifies the experience of building, designing, maintaining, and applying chemical kinetics reaction models to engineering applications in the automotive/non-road, energy, and chemical processing industries. The kinetics tool enables you to design & develop your own solutions in an efficient, intuitive & flexible environment.

Link to download the software: https://cmclinnovations.com/solutions/products/kinetics/

In this deliverable the four applications software are described. Particular attention is paid here to what the software could do before upscaling and in what ways the software was upscaled within the SimDOME project. The added features, the improvements in terms of stability, robustness and usability are thoroughly described and discussed. Typical results of a simulation run are presented, and the increased accuracy is demonstrated by discussing the validation work performed within the SimDOME project. Eventually a description on how the software has been integrated in the SimDOME OSP is also provided.

This report summarizes end-user’s feedback on the usability of the OSP GUI and describes how they were addressed during the project. Enhancements and new features added to the OSP to answer specific end-user requests are described and statistics on requests/feedback are reported.

NIREOS realized a prototype for measuring absorption and fluorescence emission spectra of molecules, with a common and integrated software platform for the simultaneous simulation, visualization and post-processing of electronic spectra by COBRAMM.

In this deliverable the application software for describing the co-precipitation of nickel-manganese-cobalt (NMC) hydroxide is exploited for industrial use. Particular emphasis in this deliverable is paid to the improvements in the implementation of the computational model in order to reduce its computational costs.

An example of its implementation for a practical use is reported in this OA publication: https://doi.org/10.1016/j.cherd.2021.11.008.

The SimDOME SDK enables the development of new wrappers for third-party software, as well as the incorporation of new use-cases to the SimDOME GUI. It is composed of the SDK components aimed at developing SimPhoNy wrappers (the SimPhoNy developer’s documentation and the SimPhoNy Wrapper Prototype); as well as of those aimed at extending the GUI.

 Read more at https://github.com/H2020-SimDOME