Zobrazeno 1 - 10
of 44
pro vyhledávání: '"Céline, Houriez"'
Publikováno v:
International Journal of Refrigeration. 140:172-185
Autor:
H. Mert Polat, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Othonas A. Moultos, Thijs J.H. Vlugt
Publikováno v:
Fluid Phase Equilibria, 564
We investigated the effect of temperature and monoethanolamine (MEA) concentration on the self-diffusivity of acid gases, CO2, and H2S in aqueous MEA solutions. For this purpose, we computed densities of pure MEA and 30 wt% MEA/water solutions while
Publikováno v:
Journal of chemical theory and computation, 19(9)
We developed an open-source chemical reaction equilibrium solver in Python (CASpy, https://github.com/omoultosEthTuDelft/CASpy) to compute the concentration of species in any reactive liquid-phase absorption system. We derived an expression for a mol
Autor:
H. Mert Polat, Thijs J. H. Vlugt, Ahmadreza Rahbari, Frédérick De Meyer, Christophe Coquelet, Othonas A. Moultos, David Dubbeldam, Céline Houriez, Hirad S. Salehi, Remco Hens, Sofia Calero, Dominika O. Wasik
Publikováno v:
Journal of Chemical Information and Modeling, 61(8), 3752-3757. American Chemical Society
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (8), pp.3752-3757. ⟨10.1021/acs.jcim.1c00652⟩
Journal of Chemical Information and Modeling, 61(8)
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (8), pp.3752-3757. ⟨10.1021/acs.jcim.1c00652⟩
Journal of Chemical Information and Modeling, 61(8)
We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computat
Publikováno v:
International Journal of Refrigeration.
Publikováno v:
International Journal of Refrigeration. 144:366-367
Publikováno v:
EGU General Assembly 2022
EGU General Assembly 2022, May 2022, Vienne (AUT), Austria. ⟨10.5194/egusphere-egu22-32⟩
EGU General Assembly 2022, May 2022, Vienne (AUT), Austria. ⟨10.5194/egusphere-egu22-32⟩
We investigated sodium/halides (F, Cl, Br and I) aqueous droplets in vacuo at the microscopic level from molecular dynamics simulations at the 100 ns scale performed using a sophisticated polarizable all atom force field whose parameters are assigned
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fec5c521ae599e5696507e6f4b363e95
https://hal.science/hal-03937630
https://hal.science/hal-03937630
Autor:
Bernardino Tirri, Gabrielly Miyazaki, Olivier Baudouin, Christophe Coquelet, Alain Valtz, Céline Houriez, Carlo Adamo
Publikováno v:
Industrial and engineering chemistry research
Industrial and engineering chemistry research, American Chemical Society, 2021, 60 (5), pp.2314-2325. ⟨10.1021/acs.iecr.0c04276⟩
Industrial and engineering chemistry research, American Chemical Society, 2021, 60 (5), pp.2314-2325. ⟨10.1021/acs.iecr.0c04276⟩
The effect of key computational parameters of the quantum chemical approach underpinning the COSMO-SAC model is investigated, considering as target property the activity coefficients at infinite di...
Publikováno v:
International Journal of Refrigeration. 107:315-325
Isothermal vapour-liquid equilibrium (VLE) of the R-1234yf+R-245cb binary system were measured using a “static-analytic” apparatus at temperatures from 283.39 to 343.27 K. The data measured were compared with literature data for conformity checki