Professor Caetano Miranda

@article{Damasceno2024,

title = {Multiscale exploration of Ti-Nb-Zr-based alloys for enhanced bioimplant performance},

author = {Daniela A. Damasceno and Camilo A.F. Salvador and Bruno F. Zornio and Caetano R. Miranda},

url = {https://www.sciencedirect.com/science/article/abs/pii/S2352492824021457},

doi = {10.1016/j.mtcomm.2024.110164},

issn = {2352-4928},

year  = {2024},

date = {2024-08-00},

urldate = {2024-08-00},

journal = {Materials Today Communications},

volume = {40},

publisher = {Elsevier BV},

abstract = {Beta-titanium alloys (β-Ti alloys) with low elastic modulus are metallic materials of great technological interest for high-performance bioimplants. This study employs a comprehensive multiscale approach to investigate alloys from the Ti-Nb-Zr-Sn system, exhibiting desired bioimplant properties such as low elastic modulus and high β-phase stability. The multiscale strategy encompasses electronic structure calculations, integrating them with device simulations through a coupling of calculation of phase diagrams, density functional theory (DFT), machine learning (ML), and finite element analysis (FEA). Utilizing ML and DFT methodologies, we predict and analyze the elastic and electronic properties of the optimized ternary and quaternary alloys. DFT calculations point to elevated β-phase stability compared to omega-phase, suggesting a potential formation of orthorhombic martensite in the Ti-22Zr-11 Nb-4Sn (at%) alloy. Incorporating small amounts of Sn changes the nature of the bonds, resulting in structural and electronic stabilization of the beta-phase. FEA further validates the mechanical performance of the proposed alloys, demonstrating their potential compared to the well-established Ti-Nb-Ta-Zr (TNZT) alloy, a reference in the field. Our findings underscore the effectiveness of multiscale methodologies in advancing the understanding of alloy design for bioimplant applications. We conclude that this multiscale strategy not only elucidates the compositions of interest but also serves as a catalyst for innovation and progress in the field of bioimplantation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ferreira2024,

title = {Unraveling the rapid CO2 mineralization experiment using the Paraná flood basalts of South America},

author = {Alanielson Ferreira and Roberto Ventura Santos and Tarcísio Silva de Almeida and Maryene Alves Camargo and José André Filho and Caetano R. Miranda and Saulo de Tarso Alves dos Passos and Alvaro David Torrez Baptista and Colombo Celso Gaeta Tassinari and Valentina Alzate Rubio and Gabriel Godinho Capistrano},

url = {https://www.nature.com/articles/s41598-024-58729-w},

doi = {10.1038/s41598-024-58729-w},

issn = {2045-2322},

year  = {2024},

date = {2024-04-06},

urldate = {2024-12-00},

journal = {Sci Rep},

volume = {14},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {AbstractCO2 capture and storage in geological reservoirs have the potential to significantly mitigate the effects of anthropogenic gas emissions on global climate. Here, we report the results of the first laboratory experiments of CO2 injection in continental flood basalts of South America. The results show that the analyzed basalts have a mineral assemblage, texture and composition that efficiently allows a fast carbonate precipitation that starts 72 h after injection. Based on the availability of calcium, chemical monitoring indicates an estimated CO2 storage of ~ 75%. The carbonate precipitation led to the precipitation of aragonite (75.9%), dolomite (19.6%), and calcite (4.6%).},

keywords = {Multidisciplinary},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcb.3c04405,

title = {First-Principles Prediction of Amorphous Silica Nanoparticle Surface Charge: Effect of Size, pH, and Ionic Strength},

author = {Nima Nazemzadeh and Caetano R. Miranda and Yunfeng Liang and Martin P. Andersson},

url = {https://doi.org/10.1021/acs.jpcb.3c04405},

doi = {10.1021/acs.jpcb.3c04405},

year  = {2023},

date = {2023-10-31},

journal = {The Journal of Physical Chemistry B},

volume = {0},

number = {0},

pages = {null},

abstract = {The quantification of surface charge properties of silica nanoparticles is essential for several applications. To determine these properties, many experimental and theoretical methods have been introduced, which are time-consuming and/or challenging to use. In this study, a first-principles approach is developed to determine the surface charge properties of amorphous silica nanoparticles against the nanoparticle size, pH, and ionic strength without relying on experimental data. An amorphous silica nanoparticle of 1.34 nm diameter is simulated by using integrated molecular dynamics and Monte Carlo methods. A detailed analysis of the nanoparticle structure is provided by analyzing the types of silanol groups on the surface. Moreover, a model is developed to estimate the probability distribution of the surface silanol groups based on the nearest neighbor distances and the diameter of the nanoparticle to determine the number of surface silanols on larger nanoparticles. Thereafter, a computational chemistry approach is used to calculate the acid dissociation constants of the corresponding deprotonation reactions. The calculated constants and the point of zero charge value are in excellent agreement with experiments. The surface charge properties of the nanoparticle with various diameters are then estimated by using a mean-field model at different pH and ionic strength values. The results of the developed model are compared to the Poisson–Boltzmann equation as a reference model. The developed model predictions agree well with the reference model for low and mid-electrolyte concentrations (1 and 10 mM) and small nanoparticles (smaller than 100 nm). However, the developed model seems to qualitatively predict the surface charge properties more accurately than the Poisson–Boltzmann model for high electrolyte concentrations.},

note = {PMID: 37906160},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DOAN2023,

title = {A prediction of interfacial tension by using molecular dynamics simulation: A study on effects of cushion gas (CO2, N2 and CH4) for Underground Hydrogen Storage},

author = {Quoc Truc Doan and Alireza Keshavarz and Caetano R. Miranda and Peter Behrenbruch and Stefan Iglauer},

url = {https://www.sciencedirect.com/science/article/pii/S0360319923052643},

doi = {https://doi.org/10.1016/j.ijhydene.2023.10.156},

issn = {0360-3199},

year  = {2023},

date = {2023-10-14},

urldate = {2023-01-01},

journal = {International Journal of Hydrogen Energy},

abstract = {Carbon Dioxide (CO2) emissions from fossil fuel consumption have caused global warming and remain challenging problems for mitigation. Underground Hydrogen Storage (UHS) provides clean fuel and replaces traditional fossil fuels to reduce emissions of CO2. Geological formations such as depleted oil/gas reservoirs, deep saline aquifers and shale formations have been recognized as potential targets to inject and store H2 into the subsurface formations for large-scale implementation of CCS and UHS. However, the presence of H2 with cushion gas at different fractions under different geo-storage conditions, which can influence Hydrogen's flow properties, was not investigated widely. Until now, studies of interfacial properties between water and a mixture of cushion gas (CO2, N2 or CH4) in the presence of H2 are very limited or unavailable data in experiments and simulations. In this study, many predictions by using molecular dynamics simulation were conducted to predict the interfacial tension (γ) for the systems of H2/CO2/H2O, H2/N2/H2O and H2/CH4/H2O at different pressures, temperatures, and fractions of cushion gases A comparison between the predicted γ results from the simulation and previous research were also made. The findings of this study indicated that γ of H2/CO2/H2O, H2/CH4/H2O, and H2/N2/H2O, as a function of pressure, temperature, and fraction of H2, decreased with increasing pressures and temperatures and increased with increasing H2% in the mixture. Additionally, an extending or new γ data in simulation for the CO2/H2/H2O, N2/H2/H2O and CH4/H2/H2O systems from this study were reported and support evaluating the stability and storage capacity of H2 combined with the cushion gas in geological formations. Furthermore, it can contribute to de-risking and proceeding safely and efficiently for the large-scale implementation of Underground Hydrogen Storage.},

keywords = {Carbon Capture and Storage (CCS), Cushion gas, Depleted hydrocarbon reservoirs, Interfacial tension, Molecular dynamics simulation, Underground Hydrogen Storage (UHS)},

pubstate = {published},

tppubtype = {article}

}

@article{2023SurSc.73322302D,

title = {Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study},

author = {Lucas S. Lara and Vagner A. Rigo and Taiza A. S. Carmo and Caetano R. Miranda},

doi = {10.1016/j.susc.2023.122302},

year  = {2023},

date = {2023-07-01},

journal = {Surface Science},

volume = {733},

pages = {122302},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{2023arXiv230710117M,

title = {Effects of van der Waals interaction on the N$_2$ adsorption on carbon nanotubes: proposal of new force field parameters},

author = {Carlos Alberto Martins Junior and Henrique Musseli Cezar and Daniela Andrade Damasceno and Caetano R. Miranda},

doi = {10.48550/arXiv.2307.10117},

year  = {2023},

date = {2023-07-01},

urldate = {2023-07-01},

journal = {arXiv e-prints},

pages = {arXiv:2307.10117},

keywords = {Condensed Matter - Mesoscale and Nanoscale Physics},

pubstate = {published},

tppubtype = {article}

}

@article{DELARA2023122283,

title = {Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study},

author = {Lucas S. Lara and Vagner A. Rigo and Taiza A. S. Carmo and Caetano R. Miranda},

url = {https://www.sciencedirect.com/science/article/pii/S0039602823000365},

doi = {https://doi.org/10.1016/j.susc.2023.122283},

issn = {0039-6028},

year  = {2023},

date = {2023-01-01},

journal = {Surface Science},

volume = {732},

pages = {122283},

abstract = {Molecular dynamics simulations were employed to study hydroxylated and functionalized SiO2 nanoparticles (NPs) within a light crude oil under different temperatures. The model oil comprised a combination of aromatics, alkanes, and cycloalkanes, while the hydroxylation, PEGlyation, and sulfonation of the NPs were evaluated. The effects of functional size were considered for PEGlyated NPs. Interestingly, benzene clusters dispersed in the oil phase were formed for all systems studied; clusters of 9 and 11 molecules were the most common. The benzene clusters adsorbed onto the NPs, forming a surrounding shell approximately 10 Å in width. The agglomeration of aromatic molecules was more evident for hydroxylation covering: the density of benzene molecules in the first shell of aromatic molecules surrounding the NPs decreased in the order NP-H, NP-SA, NP-EG, and NP-PEG2 and reached a maximum for hydroxylated NPs, where the hydrocarbons form a first shell of molecules ∼25 Å in width. The density of benzenes is 24% greater than in pristine oil. Compared to other coverings, this effect reduces the NP–oil interfacial tension for the hydroxylated NPs by about 15%. Our results indicated that the adsorption of benzene on NPs and the NPs–oil interfacial tension could be tuned by the NP covering. This degree of control is highly desirable for applications of NPs in enhanced oil recovery processes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DOAN2023107470,

title = {Molecular dynamics simulation of interfacial tension of the CO2-CH4-water and H2-CH4-water systems at the temperature of 300 K and 323 K and pressure up to 70 MPa},

author = {Quoc Truc Doan and Alireza Keshavarz and Caetano R. Miranda and Peter Behrenbruch and Stefan Iglauer},

url = {https://www.sciencedirect.com/science/article/pii/S2352152X23008678},

doi = {https://doi.org/10.1016/j.est.2023.107470},

issn = {2352-152X},

year  = {2023},

date = {2023-01-01},

journal = {Journal of Energy Storage},

volume = {66},

pages = {107470},

abstract = {Subsurface geologic formations such as depleted hydrocarbon reservoirs, deep saline aquifers and shale formations have been considered promising targets for carbon dioxide and hydrogen storage. A solid understanding of the interfacial properties of multiphase systems, including binary (pure gas-water) and ternary (gas mixtures and water), is vital to assess for reliability and storage capacity of the geological formations. However, most previous experimental and simulation studies for interfacial properties have mainly focused on binary systems at low-medium pressure. Only a few experimental and simulation studies investigated the interfacial tension at high pressure (above 20 MPa) for the CO2-CH4-H2O system, and no simulation data are available for the H2-CH4-H2O system. In this study, Molecular dynamics simulations were used to predict the interfacial tension (γ) for both the binary and ternary system at 300 K and 323 K for a wide pressure range (1.0 to 70 MPa). The study was first conducted for the binary systems (H2O-CO2; H2O-CH4 and H2OH2) and then followed by the ternary systems (CO2-CH4-H2O and H2-CH4-H2O). The γ results were also validated with previous studies by comparing them to experimental and simulation data. The findings of this study indicated that γ data of binary and ternary systems decreased with increasing pressure and temperature. However, at high pressure (above 50 MPa), the γ data at 300 K and 323 K showed a plateau or changed very slightly, apparently not depending significantly on temperature. Furthermore, at a fixed pressure, determined γ values for the ternary system (H2-CH4-H2O) are constantly larger than for the CH4-H2O and CO2-CH4-H2O systems. The results provide extending or new γ data in simulation for the binary and ternary systems and contribute to evaluating the stability and long-term viability of various key Carbon Capture and Storage (CCS) and Underground Hydrocarbon Storage (UHS) related processes in support of the large-scale implementation of a hydrogen economy.},

keywords = {Carbon Capture and Storage (CCS), Depleted hydrocarbon reservoirs, Hydrogen geo-storage, Interfacial tension, Molecular dynamics simulation, Underground Hydrogen Storage (UHS)},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.langmuir.2c03093,

title = {Intercalation of CO2 Selected by Type of Interlayer Cation in Dried Synthetic Hectorite},

author = {Kristoffer W. Bø Hunvik and Konstanse Kvalem Seljelid and Dirk Wallacher and Alexsandro Kirch and Leide P. Cavalcanti and Patrick Loch and Paul Monceyron Røren and Paulo Henrique Michels-Brito and Roosevelt Droppa-Jr and Kenneth Dahl Knudsen and Caetano R. Miranda and Josef Breu and Jon Otto Fossum},

url = {https://doi.org/10.1021/acs.langmuir.2c03093},

doi = {10.1021/acs.langmuir.2c03093},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Langmuir},

volume = {39},

number = {14},

pages = {4895-4903},

abstract = {Clay minerals are abundant in caprock formations for anthropogenic storage sites for CO2, and they are potential capture materials for CO2 postcombustion sequestration. We investigate the response to CO2 exposure of dried fluorohectorite clay intercalated with Li+, Na+, Cs+, Ca2+, and Ba2+. By in situ powder X-ray diffraction, we demonstrate that fluorohectorite with Na+, Cs+, Ca2+, or Ba2+ does not swell in response to CO2 and that Li-fluorohectorite does swell. A linear uptake response is observed for Li-fluorohectorite by gravimetric adsorption, and we relate the adsorption to tightly bound residual water, which exposes adsorption sites within the interlayer. The experimental results are supported by DFT calculations.},

note = {PMID: 36989083},

keywords = {},

pubstate = {published},

tppubtype = {article}

}