LUCENA, SEBASTIÃO M.P., CASACÃO JOÃO, ALTHOFF, HELOISA, RIBEIRO, CLÉCIO, CASTRO, JOÃO VICTOR, SILVINO, PEDRO, RODRIGUES, LUIS G. Hydrogen storage in a depleted oil field in the Brazilian equatorial margin: Impact of cycle variation for storage optimization. Hydrogen storage in a depleted oil field in the Brazilian_Repository
, v. 336, p. 126219, 2024. https://doi.org/10.1016/j.seppur.2023.126219, v. 30, p. 403-413, 2024. https://doi.org/10.1007/s10450-023-00423-wJosé C. A. Oliveira, Daniel V. Gonçalves, Danielle L. Montenegro & Sebastião M. P. Lucena, Predicting hydrogen storage at 298 K in activated carbons. Adsorption (2023). https://doi.org/10.1007/s10450-023-00423-w
Victor F.S. Alencar, Jose C.A. Oliveira, Andréa S. Pereira, Sebastiao M.P. Lucena, Molecular simulation and machine learning tools to predict bioglass modulus of elasticity. Journal of Non-Crystalline Solids, Volume 618, 2023. https://doi.org/10.1016/j.jnoncrysol.2023.122507
Oliveira, José C. A. ; Gonçalves, Daniel V. ; Silvino, Pedro F.G. ; de Lucena, Sebastião Mardônio Pereira . Activated carbon characterization with heterogenous kernel using CO2 at high pressure. Adsorption-Journal of the International Adsorption Society, v. 29, p. 1-8, 2023. https://doi.org/10.1007/s10450-023-00375-1
Bruno C. Amoni , Armando D.L. Freitas , Raquel A. Bessa , Cristiane P. Oliveira , Moisés Bastos-Neto , Diana C.S. Azevedo , Sebastiao M.P. Lucena , José M. Sasaki , Jorge B. Soares , Sandra A. Soares , Adonay R. Loiola. Effect of coal fly ash treatments on synthesis of high-quality zeolite A as a potential additive for warm mix asphalt. Materials Chemistry and Physics, v. 275, p. 125197, 2022. https://doi.org/10.1016/j.matchemphys.2021.125197
Diógenes, Thalles S. ; Santiago, Rafaelle G. ; Maia, Débora A.S. ; Gonçalves, Daniel V. ; Azevedo, Diana C.S. ; Lucena, S. Mardônio P. ; Bastos-Neto, Moises . Experimental and theoretical assessment of CO2 capture by adsorption on clinoptilolite. Chemical Engineering Research & Design, v. 177, p. 640-652, 2022. https://doi.org/10.1016/j.cherd.2021.11.033
De Oliveira, José Carlos Alexandre ; Rodrigues, Paulo Ricardo Moura ; De Lucena, Sebastião Mardônio Pereira . Prediction of chlorophenols adsorption on activated carbons by representative pores method. Environmental Science and Pollution Research, v. 1, p. 1-9, 2022. https://doi.org/10.1007/s11356-022-18571-x
Pereira, Andréa da Silva ; Oliveira, Arthur Reys Carvalho de ; Silvino, Pedro F. G. ; Bastos-Neto, Moises ; Lucena, Sebastião M. P. . Neural network protocol to predict interfacial tension for CO /CH /Water-Brine ternary systems under reservoir temperature and pressure ranges. Petroleum Science And Technology, v. 40, p. 181-200, 2022. https://doi.org/10.1080/10916466.2021.1991375
De Lucena, Sebastião M. P.; Oliveira, José Carlos A. ; Gonçalves, Daniel V. ; Lucas, Lyssandra M. O. ; Moura, Pedro A. S. ; Santiago, Rafaelle G. ; Azevedo, Diana C. S. ; Bastos-Neto, Moises . LTA Zeolite Characterization Based on Pore Type Distribution. Industrial & Engineering Chemistry Research, v. 61, p. 2268-2279, 2022. https://doi.org/10.1021/acs.iecr.1c04897
Santiago, Rafaelle G. ; Coelho, Juliana A. ; Lucena, Sebastião M. P. de ; Musse, Ana Paula S. ; Portilho, Marcio de F. ; Rodriguez-Castellón, Enrique ; Azevedo, Diana C. S. de ; Bastos-Neto, Moises . Synthesis of MeOH and DME From CO2 Hydrogenation Over Commercial and Modified Catalysts. Frontiers in Chemistry, v. 10, p. 903053, 2022. https://doi.org/10.3389/fchem.2022.903053
de Oliveira, Jose Carlos Alexandre ; Galdino, Ana Luisa ; Gonçalves, Daniel V ; Silvino, Pedro F. G. ; Cavalcante, Celio L. ; Bastos-Neto, Moises ; Azevedo, Diana C.S. ; Lucena, Sebastiao M. P. . Representative Pores: An Efficient Method to Characterize Activated Carbons. Frontiers in Chemistry, v. 8, p. 595230, 2021. https://doi.org/10.3389/fchem.2020.595230
Da Silva Pereira, Andréa ; Philipovsky, Lucas ; Gonçalves, Rafael Vasconcelos ; DE Oliveira, José Carlos Alexandre ; Gonçalves, Daniel Vasconcelos ; Bastos-Neto, Moises ; De Lucena, Sebastião Mardônio Pereira . Performance of adsorption isotherms kernels of CO2 models for γ-alumina characterization. Adsorption-Journal of The International Adsorption Society, v. 13th, p. 1-8, 2021. https://doi.org/10.1007/s10450-021-00332-w
Mileo, Paulo G. M. ; Gomes, Diony N. ; Gonçalves, Daniel V. ; Lucena, Sebastião M. P. . Mesoporous metal-organic framework MIL-100(Fe) as drug carrier. Adsorption-Journal of The International Adsorption Society, v. 13th, p. 1-13, 2021. https://doi.org/10.1007/s10450-021-00343-7
Quaranta, Isabella C. C. ; Pinheiro, Larissa S. ; Gonçalves, Daniel V. ; Peixoto, Hugo R. ; Lucena, Sebastião M. P. . Multiscale design of a pressure swing adsorption process for natural gas purification. Adsorption-Journal of The International Adsorption Society, v. 13th, p. 1-12, 2021. https://doi.org/10.1007/s10450-021-00330-y
Galdino, Ana Luísa ; oliveira, josé c. A. ; Magalhaes, Madson L. ; Lucena, Sebastião M. P. . Prediction of the phenol removal capacity from water by adsorption on activated carbon. Water Science and Technology, v. 84, p. 135-143, 2021. https://doi.org/10.2166/wst.2021.196
Lucena, S.M.P.; Oliveira, J.C.A. ; Gonçalves, D.V. ; Silvino, P.F.G. ; Dantas, S. ; Neimark, A.V. . Pore size analysis of carbons with heterogeneous kernels from reactive molecular dynamics model and quenched solid density functional theory. Carbon, v. 183, p. 672-684, 2021. https://doi.org/10.1016/j.carbon.2021.07.059
Peixoto, Hugo R. ; G ; Torres, Eurico B. ; Lucena, Sebastiao M.P. . Carbon natural gas storage performance as predicted by multiscale modeling. Chemical Engineering Journal, v. 426, p. 131593, 2021. https://doi.org/10.1016/j.cej.2021.131593
Prediction of SO2 adsorption in activation carbon via molecular simulation. Manuscript_SO2_CA_ Danielle / SO2_support information
Alencar, V. F. S., Oliveira, J. C. A., Goncalves, R. V, Rodrigues, L. G., and Lucena, S. M. P. (2020). The Effect of Porosity on Mechanical Properties in Silica Samples by Reactive Molecular Dynamics. 54th U.S. Rock Mech. Symp., 7. Available at: https://www.onepetro.org/conference-paper/ARMA-2020-1899
Bastos-Neto, M., Azevedo, D. C. S., and Lucena, S. M. P. (2020). “Adsorption,” in Kirk‐Othmer Encyclopedia of Chemical Technology doi:10.1002/0471238961.0104191518212008.a01.pub3.
Olveira, J. L. B., Nascimento, B. O., Gonçalves, D. V., Santiago, R. G., Lucena, S. M. P., Azevedo, D. C. S., et al. (2020). Effect of ultramicropores on the mechanisms of H 2 S retention from biogas. Chem. Eng. Res. Des. 154, 241–249. doi:10.1016/j.cherd.2019.12.019.
Oliveira, L. T., Gonçalves, R. V., Gonçalves, D. V., De Azevedo, Di. C. S., and Pereira De Lucena, S. M. (2019). Superior Performance of Mesoporous MOF MIL-100 (Fe) Impregnated with Ionic Liquids for CO 2 Adsorption. J. Chem. Eng. Data 64, 2221–2228. doi:10.1021/acs.jced.8b01177.
Gonçalves, D. V., Snurr, R. Q., and Lucena, S. M. P. (2019). Impact of H2O and CO2 on methane storage in metal–organic frameworks. Adsorption 25, 1633–1642. doi:10.1007/s10450-019-00165-8.
Gomes Santiago, R., Ferreira dos Santos, B., Gomes Lima, I., Oliveira Moura, K., Carrijo Melo, D., Mantovani Grava, W., et al. (2019). Investigation of premature aging of zeolites used in the drying of gas streams. Chem. Eng. Commun. 206, 1378–1385. doi:10.1080/00986445.2018.1533468.
Menezes, R. L. C. B., Moura, K. O., De Lucena, S. M. P., Azevedo, D. C. S., and Bastos-Neto, M. (2018). Insights on the Mechanisms of H2S Retention at Low Concentration on Impregnated Carbons. Ind. Eng. Chem. Res. 57, 2248–2257. doi:10.1021/acs.iecr.7b03402.
Soares Maia, D. A., Alexandre de Oliveira, J. C., Nazzarro, M. S., Sapag, K. M., López, R. H., Lucena, S. M. P. de, et al. (2018). CO2 gas-adsorption calorimetry applied to the study of chemically activated carbons. Chem. Eng. Res. Des.136, 753–760. doi:10.1016/j.cherd.2018.06.034.
Lucena, S. M. P., Gonçalves, R. V., Silvino, P. F. G., Gonçalves, D. V., and Oliveira, J. C. A. (2018). Fingerprints of heterogeneities from carbon oxidative process: A reactive molecular dynamics study. Microporous Mesoporous Mater. 304, 109061. doi:10.1016/j.micromeso.2018.07.051.
Gonçalves, D. V., Paiva, M. A. G., Oliveira, J. C. A., Bastos-Neto, M., and Lucena, S. M. P. (2018). Prediction of the monocomponent adsorption of H2S and mixtures with CO2 and CH4 on activated carbons. Colloids Surfaces A Physicochem. Eng. Asp. 559, 342–350. doi:10.1016/j.colsurfa.2018.09.082.
Aguiar, J. E., Cecilia, J. A., Tavares, P. A. S., Azevedo, D. C. S., Castellón, E. R., Lucena, S. M. P., et al. (2017). Adsorption study of reactive dyes onto porous clay heterostructures. Appl. Clay Sci. 135, 35–44. doi:10.1016/j.clay.2016.09.001.
Coelho, J. A., Lima, A. E. O., Rodrigues, A. E., de Azevedo, D. C. S., and Lucena, S. M. P. (2017). Computer simulation of adsorption and sitting of CO2, N2, CH4 and water on a new Al(OH)-fumarate MOF. Adsorption 23, 423–431. doi:10.1007/s10450-017-9872-7.
Lucena, S. M. P., Oliveira, J. C. A., Gonçalves, D. V., and Silvino, P. F. G. (2017). Second-generation kernel for characterization of carbonaceous material by adsorption. Carbon N. Y. 119, 378–385. doi:10.1016/j.carbon.2017.04.061.
Coelho, J. A., Ribeiro, A. M., Ferreira, A. F. P., Lucena, S. M. P., Rodrigues, A. E., and De Azevedo, D. C. S. (2016). Stability of an Al-Fumarate MOF and Its Potential for CO2 Capture from Wet Stream. Ind. Eng. Chem. Res. 55, 2134–2143. doi:10.1021/acs.iecr.5b03509.
Braga, B. M., Gonçalves, D. V., Paiva, M. A. G., and Lucena, S. M. P. (2016). Molecular validated model for adsorption of protonated dye on LDH. Brazilian J. Chem. Eng. 33, 235–241. doi:10.1590/0104-6632.20160331s00003451.
Aguiar, J. E., de Oliveira, J. C. A., Silvino, P. F. G., Neto, J. A., Silva, I. J., and Lucena, S. M. P. (2016). Correlation between PSD and adsorption of anionic dyes with different molecular weights on activated carbon. Colloids Surfaces A Physicochem. Eng. Asp. 496, 125–131. doi:10.1016/j.colsurfa.2015.09.054.
Da Silva, F., Magalhães, G., Jardim, E., Silvestre-Albero, J., Sepúlveda-Escribano, A., De Azevedo, D., et al. (2015). CO2 adsorption on ionic liquid-modified Cu-BTC: Experimental and simulation study. in Adsorption Science and Technology, 223–242. doi:10.1260/0263-6174.33.2.223.
Lima, A. E. O., Gomes, V. A. M., and Lucena, S. M. P. (2015). Theoretical study of CO2:N2 adsorption in faujasite impregnated with monoethanolamine. in Brazilian Journal of Chemical Engineering, 663–669. doi:10.1590/0104-6632.20150323s00003450.
Mileo, P. G. M., Cavalcante, C. L., Möllmer, J., Lange, M., Hofmann, J., and Lucena, S. M. P. (2014). Molecular simulation of natural gas storage in Cu-BTC metal-organic framework. Colloids Surfaces A Physicochem. Eng. Asp.462, 194–201. doi:10.1016/j.colsurfa.2014.09.017.
Gomes, V. A. M., Coelho, J. A., Peixoto, H. R., and Lucena, S. M. P. (2014). Easily tunable parameterization of a force field for gas adsorption on FAU zeolites. Adsorption 21, 25–35. doi:10.1007/s10450-014-9647-3.
Aguiar, J. E., Bezerra, B. T. C., Siqueira, A. C. A., Barrera, D., Sapag, K., Azevedo, D. C. S., et al. (2014). Improvement in the Adsorption of Anionic and Cationic Dyes from Aqueous Solutions: A Comparative Study using Aluminium Pillared Clays and Activated Carbon. Sep. Sci. Technol. 49, 741–751. doi:10.1080/01496395.2013.862720.
Lucena, S. M. P., Gomes, V. A., Gonçalves, D. V., Mileo, P. G. M., and Silvino, P. F. G. (2013). Molecular simulation of the accumulation of alkanes from natural gas in carbonaceous materials. Carbon N. Y. 61, 624–632. doi:10.1016/j.carbon.2013.05.046.
Silvino, P. F. G., Gonçalves, D. V., Gonçalves, R. V., de Lucena, S. M. P., and Azevedo, D. C. S. (2013). Strategies to Improve Pore-size Distribution Characterization of Activated Carbons using CO2 and N2 Isotherms: Volume Regularization and Etched Slit Models. Adsorpt. Sci. Technol. 31, 263–274. doi:10.1260/0263-6174.31.2-3.263.
Aguiar, J. E., Bezerra, B. T. C., Braga, B. D. M., Lima, P. D. D. S., Nogueira, R. E. F. Q., de Lucena, S. M. P., et al. (2013). Adsorption of Anionic and Cationic Dyes from Aqueous Solution on Non-Calcined Mg-Al Layered Double Hydroxide: Experimental and Theoretical Study. Sep. Sci. Technol. 48, 2307–2316. doi:10.1080/01496395.2013.804837.
Lucena, S. M. P., Gonçalves, D. V., Mileo, P. G. M., and Cavalcante, C. L. (2012). Pore wall thickness and interpore influence on adsorption of alkanes in carbons using explicit pore models. Adsorption 18, 113–119. doi:10.1007/s10450-012-9386-2.
De Oliveira, J. C. A., López, R. H., Toso, J. P., Lucena, S. M. P., Cavalcante, C. L., Azevedo, D. C. S., et al. (2011). On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons. in Adsorption, 845–851. doi:10.1007/s10450-011-9343-5.
11. Lucena, S. M. P., Mileo, P. G. M., Silvino, P. F. G., and Cavalcante, C. L. (2011). Unusual adsorption site behavior in PCN-14 metal-organic framework predicted from Monte Carlo simulation. J. Am. Chem. Soc. 133, 19282–19285. doi:10.1021/ja207593c.
Lucena, S. M. P., Snurr, R. Q., and Cavalcante, C. L. (2010). Effect of framework distortion on xylene adsorption in AlPO4-11 predicted from Monte Carlo simulations. Microporous Mesoporous Mater. 127, 157–160. doi:10.1016/j.micromeso.2009.06.021.
Guimarães, A. P., Möller, A., Staudt, R., De Azevedo, D. C. S., Lucena, S. M. P., and Cavalcante, C. L. (2010). Diffusion of linear paraffins in silicalite studied by the ZLC method in the presence of CO2. Adsorption 16, 29–36. doi:10.1007/s10450-010-9205-6.
Lucena, S. M. P., Frutuoso, L. F. A., Silvino, P. F. G., Azevedo, D. C. S., Toso, J. P., Zgrablich, G., et al. (2010). Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models. Colloids Surfaces A Physicochem. Eng. Asp. 357, 53–60. doi:10.1016/j.colsurfa.2009.12.015.
Lucena, S. M. P., Paiva, C. A. S., Silvino, P. F. G., Azevedo, D. C. S., and Cavalcante, C. L. (2010). The effect of heterogeneity in the randomly etched graphite model for carbon pore size characterization. Carbon N. Y. 48, 2554–2565. doi:10.1016/j.carbon.2010.03.034.
Lucena, S. M. P., Snurr, R. Q., and Cavalcante, C. L. (2008). Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization. Microporous Mesoporous Mater. 111, 89–96. doi:10.1016/j.micromeso.2007.07.021.
Lucena, S. M. P., and Cavalcante, C. L. (2008). Adsorption equilibrium in one-dimensional molecular sieve: A study of force fields effect on linear alkanes molecules. Mol. Simul. 34, 1337–1349. doi:10.1080/08927020802301896.
Lucena, S. M. P., Snurr, R. Q., and Cavalcante, C. L. (2007). Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks. Adsorption 13, 477–484. doi:10.1007/s10450-007-9031-7.
Lucena, S. M. P., Pereira, J. A. F. R., and Cavalcante, C. L. (2007). Sensitivity to guest-host force fields in adsorption equilibrium of cyclic hydrocarbons in one-dimensional molecular sieve. in Molecular Simulation, 437–448. doi:10.1080/08927020601154280.
Lucena, S. M. P., Cavalcante, C. L., and Pereira, J. A. F. R. (2006). Ortho-selectivity in aluminophosphate molecular sieves: A molecular simulation study. Adsorption 12, 423–434. doi:10.1007/s10450-006-0570-0.
Lucena, S. M. P., Pereira, J. A. F. R., and Cavalcante, C. L. (2006). Structural analysis and adsorption sites of xylenes in AlPO4-5 and AlPO4-11 using molecular simulation. Microporous Mesoporous Mater. 88, 135–144. doi:10.1016/j.micromeso.2005.08.038.