Todas as Publicações do INCT-MI

@article{Oliveira2026c,

title = {Interfacial stabilization mechanism in one-step W/O/W multiple emulsions: The role of cellulose nanofibrils and oleic acid},

author = {Maria C.S. Oliveira and Caroline E.P. Silva and Elisa S. Ferreira and James M. Almeida and Juliana S. Bernardes},

doi = {10.1016/j.foodhyd.2026.112665},

issn = {0268-005X},

year  = {2026},

date = {2026-09-00},

urldate = {2026-09-00},

journal = {Food Hydrocolloids},

volume = {178},

publisher = {Elsevier BV},

abstract = {The multiphase structure and large interfacial area of multiple emulsions have driven increasing interest in their use in the pharmaceutical, cosmetics, and food industries. However, the presence of two thermodynamically unstable interfaces remains a challenge that hinders their broader application. Typically, the production of multiple emulsions requires large amounts of synthetic emulsifiers and a two-step preparation process. Here, we developed novel almond oil W1/O/W2 multiple emulsions in one step by combining cellulose nanofibrils (CNFs) and oleic acid as bio-based emulsifiers. Cationic or anionic cellulose nanofibrils (CNFs), with average widths of about 2 nm, acted as Pickering stabilizers at the O/W2 interface, producing oil droplets with diameters in the tens of micrometers. The internal W1/O emulsion, composed of water droplets a few micrometers in size, was stabilized by the naturally occurring oleic acid in the oil phase. Molecular dynamics simulations showed that increasing oleic acid content reduces the interfacial tension from 28 to 19 mN m−1. Emulsions prepared with mineral oil as an alternative oil phase did not result in multiple emulsion formation, confirming the essential role of oleic acid in stabilizing the W1/O interface. Additionally, the stability of multiple emulsions can be tailored by the type of CNF, as electrostatic repulsion between the negatively charged CNFs and oleic acid enhances the migration of oleic acid to the W1/O interface, promoting stability for over 60 days. These results demonstrate the capability of functionalized CNFs and oleic acid in the design of multiple emulsions using a practical method, with possible use in food and cosmetic formulations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2026b,

title = {Interfacial stabilization mechanism in one-step W/O/W multiple emulsions: The role of cellulose nanofibrils and oleic acid},

author = {Maria C.S. Oliveira and Caroline E.P. Silva and Elisa S. Ferreira and James M. Almeida and Juliana S. Bernardes},

doi = {10.1016/j.foodhyd.2026.112665},

issn = {0268-005X},

year  = {2026},

date = {2026-09-00},

urldate = {2026-09-00},

journal = {Food Hydrocolloids},

volume = {178},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Santin2026,

title = {Theoretical and experimental photophysics of the dye 1,9- dimethyl methylene blue: Effect of aggregation in complex solvent mixtures},

author = {Luiza R.R. Santin and Calvin Q. Cabello and Sandra C. dos Santos and Daniela Bianchini and Leonardo M. Moreira and Diogo Silva Pellosi and Antonio E.H. Machado and Diesley M. da S. Araújo and Ana Paula Romani and Fernanda Bettanin and Maurício D. Coutinho Neto and Paula Homem-de-Mello and Hueder P.M. de Oliveira},

doi = {10.1016/j.molstruc.2026.146041},

issn = {0022-2860},

year  = {2026},

date = {2026-08-05},

urldate = {2026-08-00},

journal = {Journal of Molecular Structure},

volume = {1366},

publisher = {Elsevier BV},

abstract = {The present work is focused on physicochemical evaluations involving a phenothiazinium compound, a class of molecules widely investigated as prototypes of photosensitizers (PS) for use in Photodynamic Therapy (PDT). We have employed UV–Vis absorption, steady-state and time-resolved fluorescence spectroscopies, combined with DFT and TD-DFT simulations to understand the photophysical properties of dimethylmethylene blue (DMMB) under distinct environmental conditions. Several binary mixtures of solvents were evaluated (water-organic solvents). The results show that DMMB aggregation is strongly modulated by solvent polarity and hydrogen-bonding ability. Water-rich media favor the formation of face-to-face H-aggregates, leading to hypsochromic shifts in the absorption spectra, fluorescence quenching, and shorter excited-state lifetimes. Increasing the organic solvent fraction shifts the monomer–dimer equilibrium toward monomeric species, enhancing fluorescence quantum yields and radiative decay rates. In low-polarity solvents, higher-order aggregates are formed, giving rise to an additional blue-shifted absorption band around 500 nm. Theoretical results support a solvent-mediated aggregation mechanism and reveal the role of intramolecular charge-transfer character in the excited state. These findings provide molecular-level insight into the structure–property relationships governing the photophysics of phenothiazinium derivatives.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sunee2026,

title = {Highly sensitive acetoin sensors using O-functionalized S-vacancy MoS2},

author = {T. Sunee and N. Thatsami and R.G. Amorim and S. Krongsuk and S. Pinitsoontorn and T. Hussain and N. Nasiri and T. Kaewmaraya},

doi = {10.1016/j.apsusc.2026.166588},

issn = {0169-4332},

year  = {2026},

date = {2026-07-01},

urldate = {2026-07-00},

journal = {Applied Surface Science},

volume = {733},

publisher = {Elsevier BV},

abstract = {Volatile organic compounds (VOCs) in exhaled human breath, key indicators of early-stage lung cancer, typically appear at ultra-trace concentrations in the parts-per-billion (ppb) range, making their detection under ambient conditions challenging. In this study, we employ first-principles density functional theory (DFT) combined with statistical analyses and the non-equilibrium Green’s function (NEGF) formalism to investigate the gas-sensing capabilities of MoS2, sulfur-vacancy-MoS2 (VS-MoS2), and oxygen-functionalized-sulfur-vacancy MoS2 (O2-VS-MoS2) toward three key VOCs, including 3-hydroxybutanone (3HB), isoprene (ISO), and ethylbenzene (ETB). We show that MoS2, VS-MoS2, and O2-VS-MoS2 all exhibit selectivity toward 3HB detection in the presence of major ambient gases (i.e., N2, O2, H2O, and CO2). Among them, O2-VS-MoS2 demonstrates the highest sensing performance, originating from the formation of robust interfacial H-O bonds arising from the orbital hybridization between the H-1s states of 3HB and the O-2pz orbitals of O2-VS-MoS2. This bond interaction induces pronounced modulation of the electronic structure, facilitating enhanced charge transfer and improved detection characteristics. Additionally, our quantum mechanical-derived microscopic findings enable the determination of macroscopic sensing metrics. The O2-VS-MoS2-based sensor achieves an ultrahigh 3HB detectability of 60.5 (216.5) ppb (ng/L) at room temperature, accompanied by an ultrafast response time of 1.24 × 10−1 ms. The current–voltage (I–V) characteristics further reveal a pronounced contrast upon gas exposure, confirming its exceptional sensitivity. These results position O2-VS-MoS2 as a highly promising platform for rapid, selective, and sensitive breath-based diagnostics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RosivanMaiaPacheco2026,

title = {J-V analysis hub: an open-source Python tool for multi-model characterization of organic solar cells},

author = {Kaike Rosivan Maia Pacheco and Leandro Benatto and Elis Keller Lubacheski and João Paulo Souza Araújo and Gabriel Manika Koeb and Matheus Felipe Fagundes das Neves and Victoria Mancini and Marcos G. Menezes and Marlus Koehler and Lucimara Stolz Roman},

doi = {10.1016/j.cpc.2026.110129},

issn = {0010-4655},

year  = {2026},

date = {2026-07-00},

urldate = {2026-07-00},

journal = {Computer Physics Communications},

volume = {324},

publisher = {Elsevier BV},

abstract = {The analysis of current-voltage (J-V) characteristics is essential for understanding charge transport, injection barriers, and performance metrics in organic photovoltaic (OPV) devices. However, most available approaches either require advanced programming skills or focus on a limited subset of models. This work introduces a free, cross-platform Python-based tool that integrates multiple theoretical frameworks for J-V curve analysis through a user-friendly graphical interface. The software implements modules for illuminated curves, enabling the extraction of $J_{sc}$, $V_{oc}$, fill factor (FF), power conversion efficiency (PCE), and resistive losses, as well as modules dedicated to dark curves, including the Mott-Gurney law, the circuital model, and the Richardson-Schottky formalism, which allow estimation of carrier mobility, effective mobility, saturation current density, and injection barrier height. Graph customization options are included to generate publication-ready figures directly within the program. The tool was validated against experimental data, providing reliable results consistent with theoretical expectations. Future releases will expand its scope by adding a { {multiplot}} functionality for the simultaneous comparison of multiple datasets and a lifetime analysis module to monitor the temporal evolution of PCE, $V_{oc}$, $J_{sc}$, FF, and carrier mobility. By combining rigor, accessibility, and extensibility, the proposed tool contributes to the systematic characterization and optimization of next-generation organic solar cells.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{LimaSouza2026,

title = {Machine-learning assisted design of lead-free niobium crystal glass with improved optical properties},

author = {Maurício Lima Souza and Gisele Guimarães dos Santos and Daniel Roberto Cassar and Edgar Dutra Zanotto},

doi = {10.1016/j.ceramint.2026.02.212},

issn = {0272-8842},

year  = {2026},

date = {2026-05-00},

urldate = {2026-05-00},

journal = {Ceramics International},

volume = {52},

number = {11},

pages = {16129--16142},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{daSilva2026,

title = {MoSe                    _{2}                    /WSSe Heterostructure for Photocatalytic Water Splitting Applications: A Density Functional Theory Study},

author = {Karina A. C. da Silva and Gabriel B. Cintra and Renan N. Pedrosa and Cesar E. P. Villegas and Rodrigo G. Amorim and Wanderlã L. Scopel and Ravindra Pandey},

doi = {10.1021/acsanm.6c00555},

issn = {2574-0970},

year  = {2026},

date = {2026-04-27},

urldate = {2026-04-27},

journal = {ACS Appl. Nano Mater.},

publisher = {American Chemical Society (ACS)},

abstract = {The worldwide demand for renewable energy resources is rapidly increasing to reduce environmental damage and carbon emissions. To address this, water photocatalysis emerges as a viable approach to producing green energy via hydrogen generation. In this work, we used density functional theory to examine the MoSe2/WSSe heterostructure as a photocatalyst material for water splitting. The energy band gap was adjusted through the application of strain to enhance the photocatalytic activity, maintaining the physical separation between holes and electrons across the MoSe2 and WSSe layers. The applied compressive strain (−2%) aligns the energy levels with the water redox potentials, enhancing the hydrogen evolution reaction (HER) and also leveraging the absorption of photons. In addition, the thermodynamic calculations indicated a low Gibbs free energy for HER, which reinforced the catalytic feasibility of the system. The findings indicate a notable enhancement in efficiency, with a 4-fold increase in it when contrasting absorber thicknesses of 1.0 and 14.0 nm, reaching 39% for a −2% strained configuration. The present results indicate that the heterojunction, when subjected to controlled strain, demonstrates exceptional electronic, optical, and catalytic characteristics for sustainable photocatalysis applications. The progress made in this area has the potential to greatly enhance the evolution of clean and renewable hydrogen generation technologies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{daSilvaSousaSantos2026,

title = {Rational Design of Single-Phase High-Entropy Oxides via Large Language Model Data Mining and Explainable Machine Learning},

author = {Arthur da Silva Sousa Santos and Elena Stojanovska and Antonio Augusto Alves and Amauri Jardim de Paula and Daniel Zanetti de Florio and James Moraes de Almeida},

doi = {10.1021/acs.jcim.6c00752},

issn = {1549-960X},

year  = {2026},

date = {2026-04-25},

urldate = {2026-04-25},

journal = {J. Chem. Inf. Model.},

publisher = {American Chemical Society (ACS)},

abstract = {The rational design of high-entropy oxides (HEOs) is currently hindered by the scarcity of structured property data in the scientific literature. In this work, we present an end-to-end materials informatics framework that couples large language model (LLM) data mining with interpretable machine learning to predict single-phase stability in HEOs. We deployed agents based on gpt-oss-120b to extract compositions, phases, and synthesis methods from unstructured scientific abstracts. Combined with regular-expression routines, the LLM-based agent achieved an accuracy of 96% in database generation despite the complexity of the task, including on-the-fly inference of relative cation proportions. Subsequently, a range of machine-learning models was trained in an exploratory multiclass classification setting to distinguish canonical HEO crystal structures using several variants of the primary databases obtained by combining different feature subsets. For this task, an XGBoost classifier achieved an F1-score of 86% in a seven-class classification problem, and the best-performing database variant combined primary and statistical features. This optimal database representation was then used to train a neural-network binary classifier to distinguish perovskite from nonperovskite compositions, achieving 97.9% classification accuracy on the test set, whereas the Goldschmidt tolerance factor reached only 67.3% on the same data. These results indicate that the proposed methodology can support the design of HEO compositions with target properties and substantially outperforms traditional descriptor-based approaches. Furthermore, SHAP (SHapley Additive exPlanations) analysis revealed that high-entropy perovskite phase stability is governed by a critical interplay between geometric factors, such as the sum of cation radii, and electronic descriptors, including Sanderson electronegativity and atomization enthalpy. Overall, these findings demonstrate that LLM-driven data mining can overcome data bottlenecks and enable the discovery of physical design rules for complex, multicomponent ceramics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Venezuela2026b,

title = {Layer-Dependent Optical Properties of Orthorhombic B                    _{2}                    N                    _{2}                    : Prospects for Photovoltaics},

author = {Pedro Venezuela and Enesio Marinho and Alexandre Reily Rocha and Cesar E. P. Villegas},

doi = {10.1021/acsaem.6c00153},

issn = {2574-0962},

year  = {2026},

date = {2026-04-16},

urldate = {2026-04-16},

journal = {ACS Appl. Energy Mater.},

publisher = {American Chemical Society (ACS)},

abstract = {Fundamental understanding of exciton formation is of utmost importance for a wide variety of optoelectronic applications, as this elementary quasiparticle strongly influences the absorption, charge separation, and photocurrent generation processes. While hexagonal boron nitride stands out for its high thermal stability and chemical inertness, its wide band gap hampers its use in several optoelectronic applications, including photovoltaics. Here, by employing ab initio many-body excited-state methods, we elucidate how the electronic and optical properties of orthorhombic B2N2 evolve with layer thickness, from the three-dimensional bulk to intermediate multilayers and down to the monolayer limit. The results indicate that the quasiparticle gap can be tuned from 2.41 eV, for the monolayer, down to 1.28 eV in the bulk limit. Interestingly, the studied excitonic response exhibits prominent peaks in the near-infrared range, going from 1.4 to 1.7 eV, which highlights their potential as an active sunlight absorber material. Finally, we model a prototypical single-junction solar cell based on bulk B2N2, finding that a 150-nm-thick active layer achieves power conversion efficiencies between 16.8% and 24.9% in the nonradiative and radiative limits, respectively. Our calculations suggest the potential of B2N2-based thin films for the design of flexible solar cells.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Venezuela2026,

title = {Layer-Dependent Optical Properties of Orthorhombic B                    _{2}                    N                    _{2}                    : Prospects for Photovoltaics},

author = {Pedro Venezuela and Enesio Marinho and Alexandre Reily Rocha and Cesar E. P. Villegas},

doi = {10.1021/acsaem.6c00153},

issn = {2574-0962},

year  = {2026},

date = {2026-04-16},

urldate = {2026-04-16},

journal = {ACS Appl. Energy Mater.},

publisher = {American Chemical Society (ACS)},

abstract = {Fundamental understanding of exciton formation is of utmost importance for a wide variety of optoelectronic applications, as this elementary quasiparticle strongly influences the absorption, charge separation, and photocurrent generation processes. While hexagonal boron nitride stands out for its high thermal stability and chemical inertness, its wide band gap hampers its use in several optoelectronic applications, including photovoltaics. Here, by employing ab initio many-body excited-state methods, we elucidate how the electronic and optical properties of orthorhombic B2N2 evolve with layer thickness, from the three-dimensional bulk to intermediate multilayers and down to the monolayer limit. The results indicate that the quasiparticle gap can be tuned from 2.41 eV, for the monolayer, down to 1.28 eV in the bulk limit. Interestingly, the studied excitonic response exhibits prominent peaks in the near-infrared range, going from 1.4 to 1.7 eV, which highlights their potential as an active sunlight absorber material. Finally, we model a prototypical single-junction solar cell based on bulk B2N2, finding that a 150-nm-thick active layer achieves power conversion efficiencies between 16.8% and 24.9% in the nonradiative and radiative limits, respectively. Our calculations suggest the potential of B2N2-based thin films for the design of flexible solar cells.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Miwa2026,

title = {Thickness-Dependent Electronic and Transport Properties of PtSe                    _{2}                    on Au(111)},

author = {Roberto H. Miwa and Danilo P. Kuritza and José E. Padilha and Rafael L. H. Freire and Felipe Crasto de Lima and Adalberto Fazzio},

doi = {10.1021/acs.jpcc.5c07502},

issn = {1932-7455},

year  = {2026},

date = {2026-04-16},

urldate = {2026-04-16},

journal = {J. Phys. Chem. C},

publisher = {American Chemical Society (ACS)},

abstract = {Among two-dimensional materials, platinum diselenide (PtSe2) has attracted interest for applications in electronic devices such as transistors and sensors, mainly due to the thickness dependence of its bandgap. Thus, understanding electronic confinement and transport properties in contact with metals is essential for device design. Here, using density functional theory, we investigated the structural, electronic, and electronic transport properties of monolayer (ML), bilayer (BL), and trilayer (TL) PtSe2 on Au(111), PtSe2-X/Au (X = ML, BL, TL). We find the emergence of a chemical interaction at the interface, leading to (i) ohmic contact, (ii) hole doping of PtSe2, and (iii) metallization of the contact layer. In PtSe2-ML/Au, the semiconductor ML becomes metallic, while in PtSe2–BL/Au and PtSe2-TL/Au, the top layers, which do not directly contact Au, become semimetallic. Transport calculations further reveal a thickness-dependent behavior of the electronic transmittance and Schottky barriers along the PtSe2-X channels in contact with the PtSe2-X/Au(111) leads. Based on this atomistic understanding, we propose a heterostructure, Au/PtSe2-TL/Au, where a metal–semiconductor transition can be tuned by mechanical strain. These results highlight the potential of few-layer PtSe2 for two-dimensional electronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}