Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Hirad S. Salehi"'
Publikováno v:
The Journal of Physical Chemistry. B
The Journal of Physical Chemistry Part B (Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter), 125(44)
The Journal of Physical Chemistry Part B (Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter), 125(44)
Hydrophobic deep eutectic solvents (DESs) have recently gained much attention as water-immiscible solvents for a wide range of applications. However, very few studies exist in which the hydrophobicity of these DESs is quantified. In this work, the in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4989c686bf747a35fed8bdbe5c33e26
http://europepmc.org/articles/PMC8591605
http://europepmc.org/articles/PMC8591605
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f736f3bb92037d5a55812392ca60c0d0
http://www.scopus.com/inward/record.url?scp=85113938493&partnerID=8YFLogxK
http://www.scopus.com/inward/record.url?scp=85113938493&partnerID=8YFLogxK
Autor:
Othonas A. Moultos, Alper T. Celebi, Remco Hens, Ali Poursaeidesfahani, David Dubbeldam, Noura Dawass, Máté Erdős, Ahmadreza Rahbari, Sebastián Caro-Ortiz, Thijs J. H. Vlugt, Mahinder Ramdin, Hirad S. Salehi
Publikováno v:
Journal of Chemical Information and Modeling, 60(6), 2678-2682. American Chemical Society
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, 60(6)
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, 60(6)
We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Compo-nent (CFC) method is implemented for simulations in the NVT/NPT ensembles, t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f7c1eb4ac4f93e5d8fa850dce771d53
https://dare.uva.nl/personal/pure/en/publications/brickcfcmc-open-source-software-for-monte-carlo-simulations-of-phase-and-reaction-equilibria-using-the-continuous-fractional-component-method(f980bef1-ad5e-4be5-bda5-eaddc70dd158).html
https://dare.uva.nl/personal/pure/en/publications/brickcfcmc-open-source-software-for-monte-carlo-simulations-of-phase-and-reaction-equilibria-using-the-continuous-fractional-component-method(f980bef1-ad5e-4be5-bda5-eaddc70dd158).html
Publikováno v:
Fluid Phase Equilibria, 497
The solubility parameter (SP) of a solvent is a key property that measures the polarity and quantifies the ‘like-dissolves-like’ principle, which is an important rule in chemistry for screening solvents for separation processes. It is challenging
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22fdffe134daee74a213fb4b17c6663e
https://doi.org/10.1016/j.fluid.2019.05.022
https://doi.org/10.1016/j.fluid.2019.05.022
Publikováno v:
Journal of Chemical Physics, 154(14)
With the emergence of hydrophobic deep eutectic solvents (DESs), the scope of applications of DESs has been expanded to include situations in which miscibility with water is undesirable. Whereas most studies have focused on the applications of hydrop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95b2deced8d4af5faaf1a40aa7778040
https://doi.org/10.1063/5.0047369
https://doi.org/10.1063/5.0047369
Publikováno v:
Journal of Molecular Liquids, 316
Deep eutectic solvents (DESs) are considered as green alternatives to room temperature ionic liquids (RTILs), due to their lower-cost synthesis and more environmentally friendly nature. In this work, Monte Carlo (MC) simulations have been used to com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b768569f87ede6aa7c8dce19e4799b2e
https://doi.org/10.1016/j.molliq.2020.113729
https://doi.org/10.1016/j.molliq.2020.113729