Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Bruno Zêzere"'
Autor:
Bruno Zêzere, Tiago V. B. Fonseca, Inês Portugal, Mário M. Q. Simões, Carlos M. Silva, José R. B. Gomes
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 8, p 7316 (2023)
Molecular dynamics simulations employing the all-atom optimized potential for liquid simulations (OPLS-AA) force field were performed for determining self-diffusion coefficients (D11) of ethanol and tracer diffusion coefficients (D12) of solutes in e
Externí odkaz:
https://doaj.org/article/3c6a368030524645a21ec8f300ff2fb7
Publikováno v:
Materials, Vol 15, Iss 18, p 6416 (2022)
In this work, a simple two-parameters correlation based on the Rice and Gray, Lennard-Jones, and Stockmayer theories was devised for the calculation of binary diffusion coefficients (D12) of any type of solutes at infinite dilution in polar and non-p
Externí odkaz:
https://doaj.org/article/939282ba2bd0423b8c1cc667a1d58c1c
Publikováno v:
Materials, Vol 14, Iss 3, p 542 (2021)
Experimental diffusivities are scarcely available, though their knowledge is essential to model rate-controlled processes. In this work various machine learning models to estimate diffusivities in polar and nonpolar solvents (except water and supercr
Externí odkaz:
https://doaj.org/article/4aa3332d4b124219b758ba1f2391bf7a
The tracer diffusion coefficients of six ketones (propanone, butanone, pentan-2-one, pentan-3-one, hexan-2-one, hexan-3-one) and six aldehydes (methanal, ethanal, propanal, butanal, pentanal and hexanal) in liquid ethanol were computed by classical m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5888e96e7b0fdf4c13c660e58f6e4ee8
http://hdl.handle.net/10773/35874
http://hdl.handle.net/10773/35874
Autor:
Marta Bordonhos, Tiago L. P. Galvão, José R. B. Gomes, José D. Gouveia, Miguel Jorge, Mirtha A. O. Lourenço, José M. Pereira, Germán Pérez‐Sánchez, Moisés L. Pinto, Carlos M. Silva, João Tedim, Bruno Zêzere
Herewith, an overview of the group's collaborative research efforts on the development and deployment of computational approaches to understand materials and tools at different length and time scales is presented. The techniques employed range from q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f517af89521bd78bb86e81284de2a6ba
http://hdl.handle.net/10773/35850
http://hdl.handle.net/10773/35850
Publikováno v:
Materials; Volume 15; Issue 18; Pages: 6416
In this work, a simple two-parameters correlation based on the Rice and Gray, Lennard-Jones, and Stockmayer theories was devised for the calculation of binary diffusion coefficients (D12) of any type of solutes at infinite dilution in polar and non-p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ffb41353beae6cc4a9c1aaf00be2aa7
https://pubmed.ncbi.nlm.nih.gov/36143725
https://pubmed.ncbi.nlm.nih.gov/36143725
Publikováno v:
Journal of Molecular Liquids. :122096
A computational strategy based on molecular dynamics (MD) simulations is proposed for the 14 prediction of tracer diffusion coefficients of bioactive compounds in CO2 ( ) and CO 𝐷12 2 modified 15 with ethanol ( ), in both supercritical and subcrit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6b7399a2b4218a718d2e41aa8c13130
https://doi.org/10.1016/j.molliq.2023.122096
https://doi.org/10.1016/j.molliq.2023.122096
Publikováno v:
The Journal of Supercritical Fluids. 196:105881
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f443e6f9c51d4dc77545aa722acab178
https://doi.org/10.1016/j.supflu.2023.105881
https://doi.org/10.1016/j.supflu.2023.105881
Publikováno v:
The Journal of Supercritical Fluids. 143:259-267
Diffusion coefficients of chromium(III) acetylacetonate, palladium(II) acetylacetonate, nickel(II) acetylacetonate, vanadyl(II) acetylacetonate, and titanium(IV) oxyacetylacetonate in liquid ethanol were measured by chromatographic peak broadening me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf7437d3861ba6bddeef427dedfc3dc0
https://doi.org/10.1016/j.supflu.2018.06.003
https://doi.org/10.1016/j.supflu.2018.06.003
The molecular diffusion coefficient is fundamental to estimate dispersion coefficients, convective mass transfer coefficients, etc. Since experimental diffusion data is scarce, there is significant demand for accurate models capable of providing reli
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd5118e8e3e7f17147572dbd6d2b27b4
http://hdl.handle.net/10773/37392
http://hdl.handle.net/10773/37392