Search Results - "de Almeida, James M."

Molecular Dynamics Simulations of Water Confined in Calcite Slit Pores: An NMR Spin Relaxation and Hydrogen Bond Analysis by Mutisya, Sylvia M, Kirch, Alexsandro, de Almeida, James M, Sánchez, Verónica M, Miranda, Caetano R

“…We study water confined in calcite (104) slit pores from 6 to 1 nm by molecular dynamics. By determining NMR parameters combined with hydrogen bond network…”
Get full text

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans by Petry, Romana, de Almeida, James M, Côa, Francine, Crasto de Lima, Felipe, Martinez, Diego Stéfani T, Fazzio, Adalberto

“…Graphene oxide (GO) undergoes multiple transformations when introduced to biological and environmental media. GO surface favors the adsorption of biomolecules…”
Get full text

Naphthenic Acids Aggregation: The Role of Salinity by Cunha, Renato D, Ferreira, Livia J, Orestes, Ednilsom, Coutinho-Neto, Mauricio D, de Almeida, James M, Carvalho, Rogério M, Maciel, Cleiton D, Curutchet, Carles, Homem-de-Mello, Paula

“…Naphthenic Acids (NA) are important oil extraction subproducts. These chemical species are one of the leading causes of marine pollution and duct corrosion…”
Get full text

Brine–Oil Interfacial Tension Modeling: Assessment of Machine Learning Techniques Combined with Molecular Dynamics by Kirch, Alexsandro, Celaschi, Yuri M, de Almeida, James M, Miranda, Caetano R

“…The physical chemistry mechanisms behind the oil–brine interface phenomena are not yet fully clarified. The knowledge of the relation between brine composition…”
Get full text

Hydrogen peroxide electrogeneration from O2 electroreduction: A review focusing on carbon electrocatalysts and environmental applications by Trench, Aline B., Fernandes, Caio Machado, Moura, João Paulo C., Lucchetti, Lanna E.B., Lima, Thays S., Antonin, Vanessa S., de Almeida, James M., Autreto, Pedro, Robles, Irma, Motheo, Artur J., Lanza, Marcos R.V., Santos, Mauro C.

“…Hydrogen peroxide (H2O2) stands as one of the foremost utilized oxidizing agents in modern times. The established method for its production involves the…”
Get full text

Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for Nanofluidics by Kirch, Alexsandro, de Almeida, James M, Miranda, Caetano R

“…The complexity displayed by nanofluidic-based systems involves electronic and dynamic aspects occurring across different size and time scales. To properly…”
Get full text

Fresh Molecular Look at Calcite–Brine Nanoconfined Interfaces by Kirch, Alexsandro, Mutisya, Sylvia M, Sánchez, Verónica M, de Almeida, James M, Miranda, Caetano R

“…Calcite–fluid interface plays a central role in geochemical, synthetic, and biological crystal growth. The ionic nature of the calcite surface can modify the…”
Get full text

Density functional theory studies of oxygen reduction reaction for hydrogen peroxide generation on Graphene-Based catalysts by Lucchetti, Lanna E.B., Almeida, Michell O., de Almeida, James M., Autreto, Pedro A.S., Honorio, Kathia M., Santos, Mauro C.

“…[Display omitted] •Density Functional Theory Studies of Oxygen Reduction Reaction.•Hydrogen Peroxide Generation on Graphene-Based Catalysts.•Studies of…”
Get full text

Mechanism for enhanced oil recovery from carbonate reservoirs by adding copper ions to seawater by Bernardinelli, Oigres D., Zornio, Bruno F., Duarte, Luís G.T.A., de Almeida, James M., Vilela, Victor A.L.G., Palma-Filho, Nicolau B., Aoki, Caroline Y., Ruidiaz, Eddy M., Lamas, Luis F., Soares, Gabriel B., de Almeida, Rafael V., Miranda, Paulo B., Miranda, Caetano R., Sabadini, Edvaldo

“…[Display omitted] •Cu(II) interaction with carbonate matrices revealed to be a promising EOR method.•EOR is based on coordination of Cu(II) with the oil acid…”
Get full text

Probing the dynamics of water over multiple pore scales in cement by atomistic simulations by Mutisya, Sylvia M., de Almeida, James M., Miranda, Caetano R.

“…[Display omitted] •Molecular dynamics simulations are used to explore the dynamics of water in cement.•The translational and rotational dynamics of water in…”
Get full text

Molecular simulations of cement based materials: A comparison between first principles and classical force field calculations by Mutisya, Sylvia M., de Almeida, James M., Miranda, Caetano R.

“…[Display omitted] •Comparison calculations of cementitious materials using DFT and CLAYFF force field.•Nature of inter-atomic bonding within the tobermorite…”
Get full text

Revolutionizing ORR catalyst design through computational methodologies and materials informatics by Lucchetti, Lanna E. B., de Almeida, James M., Siahrostami, Samira

“…Computational approaches, such as density functional theory (DFT) in conjunction with descriptor-based analysis and computational hydrogen electrode, have…”
Get full text

Sodium niobate microcubes decorated with ceria nanorods for hydrogen peroxide electrogeneration: An experimental and theoretical study by Antonin, Vanessa S., Lucchetti, Lanna E.B., Souza, Felipe M., Pinheiro, Victor S., Moura, João P.C., Trench, Aline B., de Almeida, James M., Autreto, Pedro A.S., Lanza, Marcos R.V., Santos, Mauro C.

“…The present work investigates the catalytic activity of NaNbO3 microcubes decorated with CeO2 nanorods on carbon (1 %, 3 %, 5 %, and 10 % w/w) for H2O2…”
Get full text

Cerium doped graphene-based materials towards oxygen reduction reaction catalysis by Lucchetti, Lanna E.B., Autreto, Pedro A.S., Santos, Mauro C., de Almeida, James M.

“…With the global transition towards cleaner energy and sustainable processes, the demand for efficient catalysts, especially for the oxygen reduction reaction,…”
Get full text

Photostable Ferulic Acid-Loaded Nanoemulsion for Anti-inflammatory Skin Application by de Almeida, Tielle M., de Almeida, James M., Kudrna, Kathiane B., Emanuelli, Tatiana, Leite, Daiani C., Frizzo, Clarissa P., Paz, Alisson V., Schaffazick, Scheila R., de B. da Silva, Cristiane

“…Ferulic acid (FA) is a highly promising phenolic compound known for its pharmacological activities, which include antioxidant, anti-inflammatory, and…”
Get full text

Hydrogen peroxide electrogeneration from O 2 electroreduction: A review focusing on carbon electrocatalysts and environmental applications by Trench, Aline B, Fernandes, Caio Machado, Moura, João Paulo C, Lucchetti, Lanna E B, Lima, Thays S, Antonin, Vanessa S, de Almeida, James M, Autreto, Pedro, Robles, Irma, Motheo, Artur J, Lanza, Marcos R V, Santos, Mauro C

“…Hydrogen peroxide (H O ) stands as one of the foremost utilized oxidizing agents in modern times. The established method for its production involves the…”
Get full text

AlN, GaN, Al(x)Ga(1 - x)N nanotubes and GaN/Al(x)Ga(1 - x)N nanotube heterojunctions by De Almeida, James M, Kar, Tapas, Piquini, Paulo

“…Semiconductor optoelectronic devices based on GaN and on InGaN or AlGaN alloys and superlattices can operate in a wide range of wavelengths, from far infrared…”
Get full text

AlN, GaN, Al Ga1−N nanotubes and GaN/Al Ga1−N nanotube heterojunctions by de Almeida, James M., Kar, Tapas, Piquini, Paulo

Get full text

AlN, GaN, Al x Ga 1 − x N nanotubes and GaN/Al x Ga 1 − x N nanotube heterojunctions by de Almeida, James M., Kar, Tapas, Piquini, Paulo

“…Semiconductor optoelectronic devices based on GaN and on InGaN or AlGaN alloys and superlattices can operate in a wide range of wavelengths, from far infrared…”
Get full text