Modeling the synthesis of SILica materials VIA multiscale computer simulations
Logos
tipo de financiamento Fundação para a Ciência e a Tecnologia
programa 02/SAICT/2017
acrónimo/
referência 		SILVIA
referência alternative CENTRO-01-0145-FEDER-31002
grupo(s) de investigação 6 - simulação computacional e modelação multi-escala;
departamento Chemistry (DQ)
período de execução 2018-06-01 - 2021-05-31 ( 36 Meses )
coordenador
/ip local 		José R. B. Gomes
ciceco status
instituíção proponente Universidade de Aveiro (UA)
participação industrial Não
parceiro(s) internacional Não
orçamento total 199.498€
orçamento ciceco 199.498€
centro de custos 3.89.261
publicações
Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization
André P. Carvalho, Sérgio M. Santos, Germán Pérez-Sánchez, José D. Gouveia, José R. B. Gomes and Miguel Jorge
2022, npj Computational Materials, 8, 1, 1-12.
Catalytic reactions for H-2 production on multimetallic surfaces: a review
Afonso, RV; Gouveia, JD; Gomes, JRB
2021, JOURNAL OF PHYSICS-ENERGY, 3, 3,
Unravelling moisture-induced CO2 chemisorption mechanisms in amine-modified sorbents at the molecular scale
Sardo, M; Afonso, R; Juzkow, J; Pacheco, M; Bordonhos, M; Pinto, ML; Gomes, JRB; Mafra, L
2021, JOURNAL OF MATERIALS CHEMISTRY A, 9, 9, 5542-5555.
Unveiling the phase behavior of CiEj non-ionic surfactants in water through coarse-grained molecular dynamics simulations
Crespo, EA; Vega, LF; Perez-Sanchez, G; Coutinho, JAP
2021, SOFT MATTER, 17, 20, 5183-5196.
Carbon Capture and Usage by MXenes
Morales-Salvador, R; Gouveia, JD; Morales-Garcia, A; Vines, F; Gomes, JRB; Illas, F
2021, ACS CATALYSIS, 11, 17, 11248-11255.
HS-SPME Gas Chromatography Approach for Underivatized Acrylamide Determination in Biscuits
Passos, CP; Petronilho, S; Serodio, AF; Neto, ACM; Torres, D; Rudnitskaya, A; Nunes, C; Kukurova, K; Ciesarova, Z; Rocha, SM; Coimbra, MA
2021, FOODS, 10, 9,
Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes
Gouveia, JD; Morales-Garcia, A; Vines, F; Gomes, JRB; Illas, F
2020, ACS CATALYSIS, 10, 9, 5049-5056.
MXenes as promising catalysts for water dissociation
Gouveia, JD; Morales-Garcia, A; Vines, F; Illas, F; Gomes, JRB
2020, APPLIED CATALYSIS B-ENVIRONMENTAL, 260,
MXenes atomic layer stacking phase transitions and their chemical activity consequences
Gouveia, JD; Vines, F; Illas, F; Gomes, JRB
2020, PHYSICAL REVIEW MATERIALS, 4, 5,
Mesoscale model of the synthesis of periodic mesoporous benzene-silica
Gouveia, JD; Perez-Sanchez, G; Santos, SM; Carvalho, AP; Gomes, JRB; Jorge, M
2020, JOURNAL OF MOLECULAR LIQUIDS, 316,
Solid phase microextraction method for characterizing the organic fraction of an industrial brine stream
Lima, JFB; Da Costa, AG; Silva, CM; Da Silva, FA; Mendes, A
2013, DESALINATION AND WATER TREATMENT, 51, 22-24, 4630-4637.
Apoio

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