Chemical Process Engineering and Forest Products Research Centre

Computation and Materials (CeM)

Computation and Materials (CeM) group looks towards R&D of new materials by an integrated experimental and computational approach from a chemical product engineering perspective. The experimental-driven research aims at developing novel (nano)materials, targeted for various applications: healthcare, biomedical, food, veterinary, energy, environmental, aerospace and polymer industry. The list of materials being investigated is manifold: silica aerogels and their organically modified/reinforced counterparts, superparamagnetic nanoparticles, hierarchically-built multifunctional nanosystems, natural and synthetic polymers, polymer-based biosensors, polymer-functionalized liposomes, green fuels and second generation biofuels, among others. The group is also focused on the use of high-performance computing and state-of-art molecular modelling and simulation techniques as a cost-effective strategy in chemical product design and development, and, concurrently, as a crucial tool for assessing fundamental scientific knowledge.

The research activities of CeM are dictated by the expertise gathered by their members, but also by the contribution of numerous collaborations with national and international partners, arising from R&D networks with Universities, Institutes, and Industry. This is being achieved through tens of partnerships in different frameworks, such as national/international R&D and/or co-promotion projects, both bilateral and in consortium.

CEM Fig1

International R&D Projects

CEM Fig2

Research Topics – a roadmap

Ghica, M.E., Almeida, C.M.R., Fonseca, M., Portugal, A., Durães, L., Optimization of polyamide pulp-reinforced silica aerogel composites for thermal protection systems. Polymers, 12 (2020) 1278. https://doi.org/10.3390/polym12061278

Simões, M.G., Coimbra, P., Carreira, A.S., Figueiredo, M.M., Gil, M.H., Simões, P.N., Eugenol-loaded microspheres incorporated into textile substrates. Cellulose, 27 (2020) 4109-4121. https://doi.org/10.1007/s10570-020-03010-2

Vareda, J.P., Valente, A.J.M., Durães, L., Silica Aerogels/Xerogels Modified with Nitrogen-Containing Groups for Heavy Metal Adsorption. Molecules, 25(12) (2020) 2788. https://doi.org/10.3390/molecules25122788

Vaz-Ramos, J., Cordeiro, R., Castro, M.M.C.A., Geraldes, C.F.G.C., Costa, B.F.O., Faneca, H., Durães, L., Supercritically dried superparamagnetic mesoporous silica nanoparticles for cancer theranostics. Materials Science and Engineering C, 115 (2020) 111124. https://doi.org/10.1016/j.msec.2020.111124

Gaspar, M.C., Mendes, C.V.T., Pinela, S.R., Moreira, R., Carvalho, M.G.V.S., Quina, M.J., Braga, M.E.M., Portugal, A.T., Assessment of Agroforestry Residues: Their Potential within the Biorefinery Context. ACS Sustainable Chemistry & Engineering, 7 (2019) 17154–17165. https://doi.org/10.1021/acssuschemeng.9b03532

Lamy-Mendes, A., Girão, A.V., Silva, R.F., Durães, L., Polysilsesquioxane-based silica aerogel monoliths with embedded CNTs. Microporous and Mesoporous Materials, 288 (2019) 109575. https://doi.org/10.1016/j.micromeso.2019.109575

Maximiano, P., Durães, L., Simões, P.N., Organically-modified silica aerogels: A density functional theory study. Journal Supercritical Fluids, 147 (2019) 138-148. https://doi.org/10.1016/j.supflu.2019.02.018

Moreira, R., Moral, A., Bimbela, F., Portugal, A., Ferreira, A., Sanchez, J.L., Gandía, L.M., Syngas production via catalytic oxidative steam reforming of glycerol using a Co/Al coprecipitated catalyst and different bed fillers. Fuel Processing Technology, 189 (2019) 120-133. https://doi.org/10.1016/j.fuproc.2019.02.014

Moura, M.J., Gil, M.H., Figueiredo, M.M., Cisplatin delivery systems based on different drug encapsulation techniques. European Polymer Journal, 113 (2019) 357–364. https://doi.org/10.1016/j.eurpolymj.2019.02.007

Silva, W., Ghica, M.E., Brett, C.M.A., Choline oxidase inhibition biosensor based on poly(brilliant cresyl blue) – deep eutectic solvent/carbon nanotube modified electrode for dichlorvos organophosphorus pesticide. Sensors and Actuators B, 298 (2019) 126862. https://doi.org/10.1016/j.snb.2019.126862

Ferreira, A.F., Comune, M., Rai, A., Ferreira, L., Simões, P.N., Atomistic-level investigation of a LL37-conjugated gold nanoparticle by well-tempered metadynamics. Journal of Physical Chemistry B, 122 (2018) 8359-8366. https://doi.org/10.1021/acs.jpcb.8b05717

Moreira, R., Vaz, R., Portugal, A., Gil-Lalaguna, N., Sánchez, J.L., Bimbela, F., Gasification of charcoal in air, oxygen, and steam mixtures over a γ-Al2O3 fluidized bed. Energy and Fuels, 32 (2018) 406–415. https://doi.org/10.1021/acs.energyfuels.7b02257

Simões, M.; Hugo, A., Alves, P., Pérez, P., Gómez-Zavaglia, A., Simões, P.N., Long term stability and interaction with epithelial cells of freeze-dried pH-responsive liposomes functionalized with cholesterol-poly(acrylic acid). Colloids and Surfaces B, 164, (2018) 50-57. https://doi.org/10.1016/j.colsurfb.2018.01.018

Borba, A., Vareda, J. P., Durães, L., Portugal, A., Simões, P. N., Spectroscopic characterization of silica aerogels prepared using several precursors - effect on the formation of molecular clusters. New Journal of Chemistry, 41 (2017) 6742-6759. https://doi.org/10.1039/C7NJ01082F

Campos-Gonçalves, I., Costa, B.F.O., Santos, R.F., Durães, L., Superparamagnetic core-shell nanocomplexes doped with Yb3+:Er3+/Ho3+ rare-earths for upconversion fluorescence. Materials and Design, 130 (2017) 263–274. https://doi.org/10.1016/j.matdes.2017.05.064

Moura, M.J., Brochado, J., Gil, M.H., Figueiredo, M.M., In situ forming chitosan hydrogels: Preliminary evaluation of the in vivo inflammatory response. Materials Science and Engineering C, 75 (2017) 279–285. http://dx.doi.org/10.1016/j.msec.2017.02.050

Romeiro, A., Freitas, D., Azenha, M.E., Canle, M., Burrows, H., Effect of calcination temperature on the photocatalytic efficiency of acidic sol-gel synthesized TiO2 nanoparticles in the degradation of alprazolam. Photochemical and Photobiological Science, 16(6) (2017) 935-945. http://dx.doi.org/10.1039/C6PP00447D

Vieira, A.P., Pimenta A.F.R., Silva, D., Gil, H., Alves, P., Coimbra, P., Mata, J.L.G.C., Bozukova, D., Correia, T.R., Correia, I.J., Serro, A.P., Guiomar, A.J., Surface modification of an intraocular lens material by plasma-assisted grafting with 2-hydroxyethyl methacrylate (HEMA), for controlled release of moxifloxacin. European Journal of Pharmaceutics and Biopharmaceutics, 120 (2017) 52-62. https://doi.org/10.1016/j.ejpb.2017.08.006

Prieto, N.M.C.T., Souza, T.A., Egas, A.P., Ferreira, A.G.M., Lobo, L.Q., Portugal, A.T.A., Liquid glycerol: experimental densities at pressures of up to 25 MPa, and some derived thermodynamic properties. The Journal of Chemical Thermodynamics, 101 (2016) 64–77. https://doi.org/10.1016/j.jct.2016.05.006

Cavaco, A., Ramalho, A., Pais, S., Durães, L, Mechanical and structural characterization of tibial prosthetic interfaces before and after aging under simulated service conditions. Journal of the Mechanical Behavior of Biomedical Materials, 43 (2015) 78-90. DOI: https://doi.org/10.1016/j.jmbbm.2014.12.005

Silva, T.R., Rodrigues, D.P., Rocha, J.M.S., Gil, M.H., Pinto, S.C.S., Lopes-da-Silva, J.A., Guiomar, A.J., Immobilization of trypsin onto poly(ethylene terephthalate)/poly(lactic acid) nonwoven nanofiber mats. Biochemical Engineering Journal, 104 (2015) 48–56. https://doi.org/10.1016/j.bej.2015.04.026

Highly Cited Papers

Vareda, J.P., Valente, A.J.M., Durães, L., Assessment of heavy metal pollution from anthropogenic activities and remediation strategies: a review. Journal of Environmental Management, 246 (2019) 101-118. https://doi.org/10.1016/j.jenvman.2019.05.126

Maleki, H., Durães, L., Portugal, A., An Overview on Silica Aerogels Synthesis and Different Mechanical Reinforcing Strategies. Journal of Non-Crystalline Solids, 385 (2014) 55-74. https://doi.org/10.1016/j.jnoncrysol.2013.10.017

Group members