A5006910532- Enhanced Oil Recovery Techniques
- Organic Electronics and Photovoltaics
- CO2 Sequestration and Geologic Interactions
- Conducting polymers and applications
- Machine Learning in Materials Science
- Hydrocarbon exploration and reservoir analysis
- Molecular Junctions and Nanostructures
- Organic Light-Emitting Diodes Research
- Block Copolymer Self-Assembly
- Electrochemical Analysis and Applications
- Material Dynamics and Properties
- Advanced Sensor and Energy Harvesting Materials
- Electrochemical sensors and biosensors
- Computational Drug Discovery Methods
- Membrane Separation and Gas Transport
- Nanopore and Nanochannel Transport Studies
- Graphene research and applications
- Lattice Boltzmann Simulation Studies
- Photochemistry and Electron Transfer Studies
- Carbon Nanotubes in Composites
- Surface Modification and Superhydrophobicity
- Theoretical and Computational Physics
- Electrowetting and Microfluidic Technologies
- Spectroscopy and Quantum Chemical Studies
- Drilling and Well Engineering
IBM Research - Brazil
2017-2025
Instituto Nacional de Metrologia, Qualidade e Tecnologia
2013
Universidade Estadual de Campinas (UNICAMP)
2001-2011
Universidade de São Paulo
2007-2009
Institutos Lactec
2006
Universidade Federal do Paraná
2006
Universidade Federal Rural de Pernambuco
2005
Universidade Federal do Amazonas
2004
University of Strathclyde
2004
Hospital de Clínicas da Unicamp
2003
Carbon nanotube scrolls (CNSs) provide an interesting form of carbon that ideally consists a single sheet graphite is spiral wrapped to nanotube. We here use molecular dynamics simulations investigate CNS formation, stability, and the structural effects due charge injection. formation seen automatically occur when critical overlap between layers achieved for partially curled sheet. find injection causes unwinding CNSs, which might be important application CNSs as nanomechanical actuators.
The urgency to mitigate global warming and climate change has catalyzed advancements in decarbonization technologies, with membrane separation emerging as a key area of interest. Noted for its compact design,...
Abstract The generation of molecules with artificial intelligence (AI) or, more specifically, machine learning (ML), is poised to revolutionize materials discovery. Potential applications range from development potent drugs efficient carbon capture and separation technologies. However, existing computational discovery frameworks for polymer membranes lack automated training data creation, generative design, physical performance validation at meso-scale where complex properties amorphous...
Abstract Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks automated analysis reaction pathways stability assessment through retro-synthesis. Here, we report an extension transformer-based language models to polymerization both retrosynthesis tasks. To that end, have curated dataset vinyl polymers covering reactions representative homo-polymers co-polymers. Overall, obtain...
A Schiff base type polymer containing phenanthrene and an aliphatic spacer in the main chain was prepared, its photophysical behavior diluted concentrated solutions as well film form studied by steady-state fluorescence spectroscopy. These data indicated that ground-state fluorescent aggregates were present films. Time-resolved measurements conditions showed biexponential decay implying different microenvironments around chromophore. Theoretical simulations predicted aggregation π-stack...
Artificial Intelligence (AI) techniques are transforming the computational discovery and design of polymers. The key enablers for polymer informatics machine-readable molecular string representations building blocks a polymer, i.e., monomers. In monomer strings, such as SMILES, symbols at head tail atoms indicate locations bond formation during polymerization. Since linking monomers determines polymer’s properties, performance AI prediction models will, ultimately, be limited by accuracy...
Carbon nanotubes (CNTs) are very promising materials to remove pollutants from the environment. To develop safe, efficient technologies, it is necessary understand mechanisms of interaction between CNTs and pollutants. This requires innovative, interdisciplinary approaches. Detailed chemical analysis along with computational modeling can provide important information about interaction. If biological experiments included in these studies, useful complementary obtained. exemplify use this...
Wettability is the affinity of a liquid for solid surface. For energetic reasons, macroscopic drops are nearly spherical away from interfaces with solids, and any local deformations due to molecular-scale surface interactions negligible. Studies wetting phenomena, therefore, typically assume that on adopts shape cap. The degree wettability then captured by contact angle where liquid-vapor interface meets solid-liquid interface. As droplet volumes shrink scale attoliters, however, become...
Automated knowledge extraction from scientific literature can potentially accelerate materials discovery. We have investigated an approach for extracting synthesis protocols reticular using large language models (LLMs). To that end, we introduce a Knowledge Extraction Pipeline (KEP) automatizes LLM-assisted paragraph classification and information extraction. By applying prompt engineering with in-context learning (ICL) to set of open-source LLMs, demonstrate LLMs retrieve chemical PDF...
Organic light-emitting diode (OLED) devices in the archetype small-molecule fluorescent guest-host system tris(8-hydroxyquinolinato) aluminum ($\mathrm{Al}{\mathrm{q}}_{3}$) doped with 4-(dicyanomethylene)-2-methyl-6-julolidyl-9-enyl-4H-pyran (DCM2) displays a redshift light-emission frequency which is extremely sensitive to dopant concentration. This effect can be used tune emission this particular class of OLEDs. In work, model proposed describe using combination density functional theory...
We model interface formation by metal deposition on the conjugated polymer poly-para-phenylene vinylene, studying direct aluminum and layered aluminum-calcium structures Al/PPV Al/Ca/PPV. To do that we use classical molecular dynamics simulations, checked ab initio density-functional theory calculations, for selected relevant configurations. find Al not only migrates easily into film, with a strong charge transfer to neighboring chains, but also promotes rearrangement of in interfacial...
We calculate molecular hyperfine fields in organic magnetoresistance (OMAR) devices using ab initio calculations. To do so, we establish a protocol for the accurate determination of average field ${B}_{\text{hf}}$ and apply it to selected ions: NPB, TPD, Alq${}_{3}$. Then, make with precisely same molecules perform measurements OMAR effect, order address role hole-transport layer characteristic magnetic ${B}_{0}$ OMAR. Contrary common belief, find that are not only caused by hydrogen nuclei....
Abstract The interest in poly( p ‐phenylene) (PPP) and ‐phenylene vinylene) (PPV) copolymers stems from the fact that these homopolymers present interesting optical electronic properties allow a great variety of technological applications. Combining different numbers PPP PPV units it is possible, principle, to obtain new structures presenting intermediate gap values (2.8 eV 2.4 for PPV, respectively). For this study we used Hückel Hamiltonian tight‐binding coupled negative factor counting...
Analysis of nanoscale liquids, including wetting and flow phenomena, is a scientific challenge with far reaching implications for industrial technologies. We report the conception, development, application an integrated platform experimental characterization liquids at nanometer scale. The combines functionalities two-dimensional electronic array sensor devices in situ highly sensitive optical microspectroscopy atomic force microscopy. demonstrate performance capabilities embodiment based on...
We investigate by means of a simple theoretical model the emergence prime numbers as life cycles, those seen for some species cicadas. The cicadas, more precisely Magicicadas, spend most their lives below ground and then emerge die in short period time. Magicicadas display an uncommon behavior: is synchronized these periods are usually numbers. In current work, we develop spatially extended at which preys predators coexist can change evolutionary dynamics through occurrence mutations....
Abstract The global average Recovery Factor (RF) in oil fields is only about 20-40%. A possible reason for such a low RF might be that Enhanced Oil (EOR) techniques are not yet broadly applied. This could economic reasons, concerns regarding the effectiveness of EOR and potential damage to reservoir, or lack reservoir-specific recommendations. In this contribution, we introduce methodology selects materials specific reservoir conditions by using Artificial Intelligence (AI) methods. We...
There is presently a debate as to the possible interface structures and interaction mechanisms between metal organic active layers for polymer light-emitting devices. We use powerful hybrid theoretical methodology---classical molecular dynamics ab initio density functional calculations---to investigate such interfaces, by simulating deposition of calcium on pure poly(para-phenylene vinylene) surfaces. find that diffusion Ca atoms into ordered surfaces not favored; disordered may host...
Abstract Advances in enhanced oil recovery (EOR) require quantification of surface wetting phenomena on the nanometer scale under well controlled conditions. We introduce a novel measurement platform that enables optical microscopy and atomic force within dedicated, optically transparent analysis device. The entails deposition characterization extremely small amounts liquids having volumes order 10 attoliters (10–17liter). analyzed are located at well-characterized test is customizable to...
In the last years possibility of creating new conducting polymers exploring concept copolymerization (different structural monomeric units) has attracted much attention from experimental and theoretical points view. Due to rich carbon reactivity an almost infinite number structures is possible procedure trial error been rule. this work we have used a methodology able generating with pre-specified properties. It combines use negative factor counting (NFC) technique artificial intelligence...
Abstract We focus this work on the theoretical investigation of block‐copolymer poly[oxyoctyleneoxy‐(2,6‐dimethoxy‐1,4phenylene‐1,2‐ethinylene‐phenanthrene‐2,4diyl) named as LaPPS19, recently proposed for optoelectronic applications. used that a variety methods, from molecular mechanics to quantum semiempirical techniques (AM1, ZINDO/S‐CIS). Our results show expected isolated LaPPS19 chains present relevant electron localization over phenanthrene group. found, however, could assemble in...
In oil reservoirs, a significant amount of resides in small pores where nanoscale phenomena dominate wettability and drive the mobility oil. Nanoscale hence control quantity to be recovered on reservoir scale. However, there are scientific challenges both experimental computational quantification wetting nanoscale. Experimentally, challenge is controlling characterizing extremely amounts liquids sub-micron length scales. New measurement methods need developed order obtain high-quality data...