Prediction of Adsorption and Diffusion of Shale Gas in Composite Pores Consisting of Kaolinite and Kerogen using Molecular Simulation

Autor: Noura Dawass, Manolis Vasileiadis, Loukas D. Peristeras, Konstantinos D. Papavasileiou, Ioannis G. Economou

Publikováno v: The Journal of Physical Chemistry C. 127:9452-9462

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::72033b45722aa5798d0a1cc8da694b81
https://doi.org/10.1021/acs.jpcc.3c00499

Solubilities and Transport Properties of CO

Autor: Noura, Dawass, Jilles, Langeveld, Mahinder, Ramdin, Elena, Pérez-Gallent, Angel A, Villanueva, Erwin J M, Giling, Jort, Langerak, Leo J P, van den Broeke, Thijs J H, Vlugt, Othonas A, Moultos

Publikováno v: The journal of physical chemistry. B. 126(19)

Recently, deep eutectic solvents (DES) have been considered as possible electrolytes for the electrochemical reduction of CO

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::d6430a84216b09d04ccb69da66a0e01d
https://pubmed.ncbi.nlm.nih.gov/35507866

Solubilities and Transport Properties of CO2, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate

Autor: Noura Dawass, Jilles Langeveld, Mahinder Ramdin, Elena Pérez-Gallent, Angel A. Villanueva, Erwin J. M. Giling, Jort Langerak, Leo J. P. van den Broeke, Thijs J. H. Vlugt, Othonas A. Moultos

Publikováno v: The Journal of Physical Chemistry Part B (Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter), 126(19)

Recently, deep eutectic solvents (DES) have been considered as possible electrolytes for the electrochemical reduction of CO2 to value-added products such as formic and oxalic acids. The applicability of pure DES as electrolytes is hindered by high v

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0451d53b29e399830f7796c4de9358be
http://resolver.tudelft.nl/uuid:7b8ec160-6cda-478c-97cd-cc6ae1745761

Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

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)

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

Phase Equilibrium with External Fields: Application to Confined Fluids

Autor: Noura Dawass, Ioannis G. Economou, Michelle L. D’Lima, Marcelo Castier

Publikováno v: Journal of Chemical & Engineering Data. 61:2873-2885

This work addresses the problem of finding the equilibrium spatial segregation of components in systems that have multiple regions, each of them subject to the effect of external fields. The specifications are the temperature, region volumes, compone

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::774de61feee324b37eecfb5e61fc7133
https://doi.org/10.1021/acs.jced.6b00209