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Mirella Simoes Santos
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Year
Molecular Dynamics Simulation of n-Alkanes and CO2 Confined by Calcite Nanopores
MS Santos, LFM Franco, M Castier, IG Economou
Energy & Fuels 32 (2), 1934-1941, 2018
1062018
Molecular thermodynamics of micellization: micelle size distributions and geometry transitions
MS Santos, FW Tavares, EC Biscaia Jr
Brazilian Journal of Chemical Engineering 33, 515-523, 2016
412016
Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations
M Apostolopoulou, MS Santos, M Hamza, T Bui, IG Economou, ...
Journal of chemical theory and computation 15 (12), 6907-6922, 2019
252019
A modified Poisson-Boltzmann equation applied to protein adsorption
M de Souza Gama, MS Santos, ER de Almeida Lima, FW Tavares, ...
Journal of Chromatography A 1531, 74-82, 2018
162018
Molecular dynamics simulation of electrolyte solutions confined by calcite mesopores
MS Santos, M Castier, IG Economou
Fluid Phase Equilibria 487, 24-32, 2019
152019
Monte Carlo Molecular Simulation Study of Carbon Dioxide Sequestration into Dry and Wet Calcite Pores Containing Methane
S Ravipati, MS Santos, IG Economou, A Galindo, G Jackson, AJ Haslam
Energy & Fuels 35 (14), 11393-11402, 2021
102021
The Contribution of the Ion–Ion and Ion–Solvent Interactions in a Molecular Thermodynamic Treatment of Electrolyte Solutions
S Kournopoulos, MS Santos, S Ravipati, AJ Haslam, G Jackson, ...
The Journal of Physical Chemistry B 126 (47), 9821-9839, 2022
92022
Effect of electrostatic correlations on micelle formation
MS Santos, EC Biscaia Jr, FW Tavares
Colloids and Surfaces A: Physicochemical and Engineering Aspects 533, 169-178, 2017
92017
Effect of ion structure on the physicochemical properties and gas absorption of surface active ionic liquids
J Ávila, D Lozano-Martín, MS Santos, Y Zhang, H Li, A Pádua, R Atkin, ...
Physical Chemistry Chemical Physics 25 (9), 6808-6816, 2023
52023
Real Electrolyte Solutions in the Functionalized Mean Spherical Approximation: A Density Functional Theory for Simple Electrolyte Solutions
EA Soares, NS Vernin, MS Santos, FW Tavares
The Journal of Physical Chemistry B 126 (32), 6095-6101, 2022
42022
Molecular Understanding of Enhanced Hydrocarbon Recovery Processes: Role of Local Self-Diffusion Coefficients of Complex Mixtures
MS Santos, M Hamza, LFM Franco, M Castier, IG Economou
Energy & Fuels 36 (15), 8301-8310, 2022
22022
Role of Catalyst Support's Physicochemical Properties on Catalytic Transfer Hydrogenation over Palladium Catalysts
G Fraga, MS Santos, M Konarova, MD Hasan, B Laycock, N Batalha, ...
ChemCatChem 13, 2021
22021
Mean-Field and Modified Poisson–Boltzmann Approaches for Modeling Electrochemical Energy Storage Systems
MS Santos
Multiscale Modeling of Electrochemical Reactions and Processes, 5-1-5-16, 2021
12021
Structural and transport properties of the molten salt NaCl-KCl-UCl3 using the polarizable ion model
MS Santos, M Salanne, T Kooyman, D Lambertin
Journal of Nuclear Materials, 155125, 2024
2024
Molecular dynamics simulations for the prediction of thermophysical properties of plutonium-based molten salts
G Pireddu, MS Santos, D Lambertin, T Kooyman
Journal of Nuclear Materials, 155124, 2024
2024
Ionic liquids at interfaces with 2D and porous materials
A Pádua, Z Gong, MS Santos, LB Tannous, A Steinberger, R Clark, ...
Ionic Liquids and Materials–ILMAT 7, 2023
2023
Effect of Surface Chemistry on the Electrical Double Layer in a Long-Chain Ionic Liquid
L Bou Tannous, M Simoes Santos, Z Gong, PH Haumesser, A Benayad, ...
Langmuir, 2023
2023
IDEAL COMMUNITIES
IG Economou, MS Santos, M Hamza, LFM Franco, M Castier
CEP, 2023
2023
Molecular Dynamics Simulation As an Aid for Enhanced Oil and Gas Recovery in Tight and Shale Reservoirs
IG Economou, MS Santos, M Hamza, LFM Franco, M Castier
AIChE Annual Meeting, 2018
2018
TERMODINÂMICA DE MICELIZAÇÃO: DISTRIBUIÇÕES DE TAMANHO E TRANSIÇÃO ENTRE GEOMETRIAS
MS SANTOS, FW TAVARES, EC BISCAIA JR
Blucher Chemical Engineering Proceedings 1 (2), 15973-15980, 2015
2015
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Articles 1–20