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Effect of Framework Composition and NH3 on the Diffusion of Cu+ in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics

Millán-Cabrera, Reisel; Bello-Jurado, Estefanía; Moliner Marin, Manuel; Boronat Zaragoza, Mercedes; Gomez-Bombarelli, Rafael (American Chemical Society, 2023-10-18)

[EN] Cu-exchanged zeolites rely on mobile solvated Cu+ cations for their catalytic activity, but the role of the framework composition in transport is not fully understood. Ab initio molecular dynamics simulations can ...
Integrating Continuous and Batch Processes with Shared Resources in Closed-Loop Scheduling: A Case Study on Tuna Cannery

Palacín, Carlos G.; Pitarch, José Luis; Vilas, Carlos; de Prada, César (American Chemical Society, 2023-06-02)

[EN] Scheduling tasks in production facilities are usually hybrid optimization problems of a large combinatorial nature. They involve solving, in near-real time, the integration of the operation of several batch units of ...
Optimal Deep Learning Assisted Design of Socially and Environmentally Efficient Steel Concrete Composite Bridges under Constrained Budgets

Martínez Muñoz, David (Universitat Politècnica de València, 2023-09-06)

[ES] El diseño de infraestructuras está fuertemente influido por la búsqueda de soluciones que tengan en cuenta el impacto en la economía, el medio ambiente y la sociedad. Estos criterios están muy relacionados con la ...

Mostrando ítems 1-3 de 3