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02 Oct

Mitigating the chemical risk in R&D projects: how to ensure workers safety?

The chemical risk is a combination of hazard and exposure. Once the risk is assessed, either reducing the hazard or the level of exposure should mitigated it. In occupational health and safety, the "STOP principle" is applied. It defines the hierarchy of protective measures and groups them. The abbreviation STOP stands for Substitution, Technical measures, Organizational and Personal protective equipment. Substitution approach Eliminating or reducing risks before they are introduced into the workplace is the most effective way of a mitigation management. Both products and processes could be safe-by design. For example it is possible to replace hazardous substance by less hazardous, to replace powders by pellets or to replace manual by automatic process… Technical (engineering) control Installing technical control will remove the hazard at the source, before the workers are exposed. It is a very reliable way to control exposure as long as they are well-designed, used, and maintained. For example, it is...

02 Oct

Using computational quantum chemistry to understand how materials behave

by Laura Cyrne

in Articles, News

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Materials selection is at the heart of the NICKEFFECT project. Replacing Pt-group metals with Ni is far from trivial. Materials with new compositions, structures, and topologies have to be explored and their physical and chemical properties need to be assessed. Traditionally, this exploration has been performed experimentally: a material is first synthesized and then tested in a lab to check whether it fulfills the requirements related to its application. This approach is long, requires resources, and can lead to failure at any step of the process. The scientist iterates through materials until a good solution is found, through trial and error or serendipity. Fortunately, in the last few decades, computational tools have reached a maturity where the stability and physical properties of materials can be predicted before synthesizing them. These tools rely on density-functional theory (DFT) or more recently on machine learning (ML) when data is available. Such computations are not...

28 Aug

Validated 3D alloy plating simulations for porous structures based on the multi-ion transport and reaction model

by Laura Cyrne

in Articles, News

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In recent decades, both Vrije Universiteit Brussel (VUB) and Elsyca have independently developed multiple software tools for simulating Multi-Ion Transport and Reaction (MITRe) models. Originally utilized by VUB for corrosion-related simulations, the MITRem code has been revitalized under the NICKEFFECT project. It is now geared towards microscopic 3D electrodeposition simulations of porous structures. Additionally, various single-metal and alloy plating processes have been successfully modelled. The workflow for MITRe model simulations involves several key steps. Initially, there's a need to identify the relevant species present in the electrolyte, followed by establishing a plausible electrode reaction mechanism. Subsequently, obtaining relevant kinetic parameters for the electrode reactions involved in the plating process is essential. Within the framework of the NICKEFFECT project, this was accomplished for a nickel alloy plating process of interest by retrofitting polarization curves using Elsyca PIRoDE software. These curves were based on polarization experiments conducted at Universitat Autònoma de Barcelona (UAB)...

Mitigating the chemical risk in R&D projects: how to ensure workers safety?

Using computational quantum chemistry to understand how materials behave

Validated 3D alloy plating simulations for porous structures based on the multi-ion transport and reaction model

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Mitigating the chemical risk in R&D projects: how to ensure workers safety?

Using computational quantum chemistry to understand how materials behave

Validated 3D alloy plating simulations for porous structures based on the multi-ion transport and reaction model