Simulation Tools for the design of safe and sustainable Lubricants

SiToLub项目旨在开发一个数字工具/平台，通过设计配方来实现新润滑油的安全和可持续发展。开发的工具将提供安全评估(对人类的毒性、对环境的生态毒性和工人的风险)，同时提供可持续性指导，以明确和全面的方式设计生态流体(冷却剂、润滑脂、油)，并考虑到可预见的物理化学性质和摩擦学性能。安全评估将通过合作伙伴开发的分子动力学模型来实现。摩擦学模型将通过提供摩擦力值来预测使用过程中的能量消耗，并通过使用与不同流体接触的材料的磨损数据来预测材料的预期耐久性。它们还将提供有关正在使用的流体的降解和发生的化学反应的信息。这些模型将具有足够的灵活性，可以预测适用于不同应用(风力涡轮机、电动汽车和水上)的不同工作参数下材料的行为。这个雄心勃勃的前瞻性系统将利用一系列工具，从技术评估和预测模型(人工智能支持的计算模型)，以及既定的生命周期分析(LCA)方法来考虑环境、社会和经济影响。该项目将与已经获得资助的欧洲项目AS I Triomat(H2020 G.A.814494)密切合作，以创建摩擦学材料的OiTB，OntoCommons(H2020 G.A.958371)，以标准化与材料和制造相关的所有领域的数据文件，以及IRIS(Horizon Europe G.A.101058245)，这是一个国际生态系统，用于加速向设计安全和可持续的材料、产品和工艺过渡。

SiToLub project aims to develop a digital tool/platform for the Safe and Sustainable by Design formulation of new lubricants. The tools developed will provide assessment of the safety (toxicity to humans, ecotoxicity to environment and workers risk) and, at the same time, sustainability guidance to design ecofluids (coolants, greases, oils) in a clear and holistic way regarding the foreseeable physico-chemical properties and tribological performance. The safety assessment will be realized by using molecular dynamic models developed by the partners. The tribological models will allow the prediction of the energy consumption during use by providing friction force values, and expected durability of the materials by using wear data about the materials in contact with different fluids. they will also provide information about tthe degradation of the fluids in use and the chemical reactions occurring. The models will be flexible enough to predict the behaviour of the materials for different working parameters applied for different applications (wind turbines, electric cars and waterborne) This ambitious and forward-thinking system will leverage on a series of tools, ranging from technical evaluation and prediction models (computational models supported by artificial intelligence), combined with established Life-Cycle Analysis (LCA)methodologies to consider the environmental, social and economic impact. The project will move in close collaboration with already funded European projects as i Tribomat (H2020 G.A. 814494) for the creation of a OiTB for tribological materials, OntoCommons (H2020 G.A. 958371) for the standardisation of data documentation across all domains related to materials and manufacturing and IRISS (HORIZON EUROPE G.A. 101058245), the international ecosystem for accelerating the transition to Safe-and-Sustainable-by-design materials, products and processes.